argument 1 = /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.nw ARMCI configured for 2 cluster nodes. Network protocol is 'Cray Onesided'. libonesided using gni version: 4980891 libonesided: blocking waits [ds 0]: set_affinity mask=0x3f ============================== echo of input deck ============================== permanent_dir /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25 scratch_dir /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25 title "brucite testing - not using symmetry" echo memory 1500 mb #permanent_dir ./perm332 #scratch_dir ./perm332 geometry nocenter noautosym noautoz print system crystal lat_a 3.14979 lat_b 3.14979 lat_c 4.7702 alpha 90.0 beta 90.0 gamma 120.0 end Mg 0.000000 0.000000 0.000000 O 0.333333 -0.333333 0.220300 O -0.333333 0.333333 -0.220300 H 0.333333 -0.333333 0.413000 H -0.333333 0.333333 -0.413000 end set nwpw:cif_filename brucite-nosym #turn on pseudopotential filtering set nwpw:kbpp_ray .true. set nwpw:kbpp_filter .true. #***** setup the nwpw gamma point code **** nwpw ewald_rcut 3.0 ewald_ncut 8 xc pbe96 lmbfgs monkhorst-pack 3 3 2 np_dimensions -1 -1 4 end driver clear maxiter 151 end set includestress .true. # tell driver to optimize unit cell set includelattice .true. task band optimize ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = nid06345 program = /global/scratch/sd/ebylaska/nwchem-6.1/bin/LINUX64/nwchem date = Wed Feb 1 19:05:36 2012 compiled = Wed_Feb_01_10:17:49_2012 source = /global/scratch/sd/ebylaska/nwchem-6.1 nwchem branch = 6.1 input = /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.nw prefix = band-xxx-unknown-10160-2012-2-1-11:4. data base = /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 49152001 doubles = 375.0 Mbytes stack = 49152001 doubles = 375.0 Mbytes global = 98304000 doubles = 750.0 Mbytes (distinct from heap & stack) total = 196608002 doubles = 1500.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25 0 scratch = /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25 NWChem Input Module ------------------- brucite testing - not using symmetry ------------------------------------ !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.90926514 1.57489657 1.05087506 3 O 8.0000 1.81853301 -0.00000157 3.71932494 4 H 1.0000 0.90926514 1.57489657 1.97009260 5 H 1.0000 1.81853301 -0.00000157 2.80010740 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.728 -1.575 0.000 > a2=< 0.000 3.150 0.000 > a3=< 0.000 0.000 4.770 > a= 3.150 b= 3.150 c= 4.770 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 41.0 reciprocal lattice vectors in a.u. b1=< 1.219 0.000 0.000 > b2=< 0.609 1.056 0.000 > b3=< 0.000 0.000 0.697 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Mg | 3.96905 | 2.10033 4 H | 2 O | 1.73707 | 0.91922 5 H | 3 O | 1.73707 | 0.91922 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Mg | 2 O | 4 H | 120.02 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- brucite testing - not using symmetry maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 151 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- INCLUDING LATTICE GRADIENTS !!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 28.5530 -14.4492 -0.2009 -10.3220 5.1610 0.0000 -10.0938 5.1610 2 -14.4492 28.5530 0.2009 5.1610 -10.0938 -0.1153 5.1610 -10.3220 3 -0.2009 0.2009 58.1478 0.0000 -0.1153 -16.0745 0.1153 0.0000 4 -10.3220 5.1610 0.0000 14.3939 -7.1970 0.0000 -0.5028 0.2514 5 5.1610 -10.0938 -0.1153 -7.1970 14.1717 0.1441 0.2514 -0.5028 6 0.0000 -0.1153 -16.0745 0.0000 0.1441 58.3474 0.0000 0.0000 7 -10.0938 5.1610 0.1153 -0.5028 0.2514 0.0000 14.1717 -7.1970 8 5.1610 -10.3220 0.0000 0.2514 -0.5028 0.0000 -7.1970 14.3939 9 0.1153 0.0000 -16.0745 0.0000 0.0000 -3.5259 -0.1441 0.0000 10 -1.2374 0.6187 0.0000 -0.3096 0.1548 0.0000 -0.3808 0.1904 11 0.6187 -1.1893 -0.0455 0.1548 -0.3096 0.0000 0.1904 -0.3808 12 0.0000 -0.0455 -7.1846 0.0000 0.0000 -25.4615 0.0000 0.0000 13 -1.1893 0.6187 0.0455 -0.3808 0.1904 0.0000 -0.3096 0.1548 14 0.6187 -1.2374 0.0000 0.1904 -0.3808 0.0000 0.1548 -0.3096 15 0.0455 0.0000 -7.1846 0.0000 0.0000 -1.6161 0.0000 0.0000 9 10 11 12 13 14 15 16 1 0.1153 -1.2374 0.6187 0.0000 -1.1893 0.6187 0.0455 0.0000 2 0.0000 0.6187 -1.1893 -0.0455 0.6187 -1.2374 0.0000 0.0000 3 -16.0745 0.0000 -0.0455 -7.1846 0.0455 0.0000 -7.1846 0.0000 4 0.0000 -0.3096 0.1548 0.0000 -0.3808 0.1904 0.0000 0.0000 5 0.0000 0.1548 -0.3096 0.0000 0.1904 -0.3808 0.0000 0.0000 6 -3.5259 0.0000 0.0000 -25.4615 0.0000 0.0000 -1.6161 0.0000 7 -0.1441 -0.3808 0.1904 0.0000 -0.3096 0.1548 0.0000 0.0000 8 0.0000 0.1904 -0.3808 0.0000 0.1548 -0.3096 0.0000 0.0000 9 58.3474 0.0000 0.0000 -1.6161 0.0000 0.0000 -25.4615 0.0000 10 0.0000 14.1717 -1.7267 0.0000 -0.8349 0.4175 0.0000 0.0000 11 0.0000 -1.7267 14.1717 0.0569 0.4175 -0.8349 0.0000 0.0000 12 -1.6161 0.0000 0.0569 43.8250 0.0000 0.0000 -0.7979 0.0000 13 0.0000 -0.8349 0.4175 0.0000 14.1717 -1.7267 -0.0569 0.0000 14 0.0000 0.4175 -0.8349 0.0000 -1.7267 14.1717 0.0000 0.0000 15 -25.4615 0.0000 0.0000 -0.7979 -0.0569 0.0000 43.8250 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7807 17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 17 18 19 20 21 16 -0.0016 -0.0010 0.0000 0.0000 0.0000 17 1.7807 -0.0010 0.0000 0.0000 0.0000 18 -0.0010 1.3404 0.0000 0.0000 0.0000 19 0.0000 0.0000 300.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 300.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 300.0000 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.90926514 1.57489657 1.05087506 3 O 8.0000 1.81853301 -0.00000157 3.71932494 4 H 1.0000 0.90926514 1.57489657 1.97009260 5 H 1.0000 1.81853301 -0.00000157 2.80010740 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.728 -1.575 0.000 > a2=< 0.000 3.150 0.000 > a3=< 0.000 0.000 4.770 > a= 3.150 b= 3.150 c= 4.770 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 41.0 reciprocal lattice vectors in a.u. b1=< 1.219 0.000 0.000 > b2=< 0.609 1.056 0.000 > b3=< 0.000 0.000 0.697 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /global/scratch/sd/ebylaska/nwchem-6.1/src/nwpw/libraryps/> library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /global/scratch/sd/ebylaska/nwchem-6.1/src/nwpw/libraryps/> library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /global/scratch/sd/ebylaska/nwchem-6.1/src/nwpw/libraryps/> ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:05:37 2012 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /global/scratch/sd/ebylaska/nwchem-6.1/src/nwpw/libraryps/> Generating 1d pseudopotential for Mg Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4485 - - filtered - library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /global/scratch/sd/ebylaska/nwchem-6.1/src/nwpw/libraryps/> Generating 1d pseudopotential for O Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4485 - - filtered - library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /global/scratch/sd/ebylaska/nwchem-6.1/src/nwpw/libraryps/> Generating 1d pseudopotential for H Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4485 - - filtered - random planewave guess, initial psi: band-xxx-unknown-10160-2012-2-1-11:4.movecs - spin, nalpha, nbeta: 1 8 0 input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.100004E+01 ( 0.699996E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.998641E+00 ( 0.700136E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.997887E+00 ( 0.700211E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.997803E+00 ( 0.700220E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.994018E+00 ( 0.700598E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.999968E+00 ( 0.700003E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.994712E+00 ( 0.700529E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.100110E+01 ( 0.699890E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.996271E+00 ( 0.700373E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.155 -2.976 0.000 > a2=< 0.000 5.952 0.000 > a3=< 0.000 0.000 9.014 > reciprocal: b1=< 1.219 0.000 0.000 > b2=< 0.609 1.056 0.000 > b3=< 0.000 0.000 0.697 > lattice: a= 5.952 b= 5.952 c= 9.014 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 276.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61745099 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.609 0.352 0.174> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.203 0.352 0.174> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.203 0.352 0.174> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.406 0.000 0.174> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.174> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.406 0.000 -0.174> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.203 -0.352 0.174> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.203 0.352 -0.174> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.609 0.352 -0.174> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 1042 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4691 waves 390 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:05:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 steepest descent iterations performed 10 -0.3147678546E+02 -0.56158E+00 0.38982E+01 - 10 steepest descent iterations performed 20 -0.3390120038E+02 -0.68997E-01 0.80273E-01 - 10 steepest descent iterations performed 30 -0.3433221522E+02 -0.11541E-01 0.87028E-02 - 10 steepest descent iterations performed 40 -0.3438730930E+02 -0.81651E-03 0.58737E-03 50 -0.3439187588E+02 -0.66144E-04 0.51227E-04 60 -0.3439205357E+02 -0.57994E-05 0.15188E-05 70 -0.3439207325E+02 -0.45469E-06 0.13752E-06 80 -0.3439207476E+02 -0.71760E-07 0.81937E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:05:49 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439207476E+02 ( -0.68784E+01/ion) total orbital energy: -0.2574344634E+01 ( -0.32179E+00/electron) hartree energy : 0.1173581017E+02 ( 0.14670E+01/electron) exc-corr energy : -0.8613345773E+01 ( -0.10767E+01/electron) ion-ion energy : -0.2238090816E+02 ( -0.44762E+01/ion) K.S. kinetic energy : 0.2427914544E+02 ( 0.30349E+01/electron) K.S. V_l energy : -0.1232321845E+02 ( -0.15404E+01/electron) K.S. V_nl energy : -0.1996093604E+01 ( -0.24951E+00/electron) K.S. V_Hart energy : 0.2347162033E+02 ( 0.29340E+01/electron) K.S. V_xc energy : -0.1091233398E+02 ( -0.13640E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7249125412E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.609 0.352 0.174> orbital energies: 0.2595867E-01 ( 0.706eV) occ=1.000 0.1327430E-01 ( 0.361eV) occ=1.000 0.1327373E-01 ( 0.361eV) occ=1.000 -0.2199523E-01 ( -0.599eV) occ=1.000 -0.1186719E+00 ( -3.229eV) occ=1.000 -0.1186727E+00 ( -3.229eV) occ=1.000 -0.5692018E+00 ( -15.489eV) occ=1.000 -0.5692032E+00 ( -15.489eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.203 0.352 0.174> orbital energies: 0.6246079E-01 ( 1.700eV) occ=1.000 0.3596155E-01 ( 0.979eV) occ=1.000 0.1375514E-01 ( 0.374eV) occ=1.000 -0.7061321E-02 ( -0.192eV) occ=1.000 -0.9572714E-01 ( -2.605eV) occ=1.000 -0.1480852E+00 ( -4.030eV) occ=1.000 -0.5660002E+00 ( -15.402eV) occ=1.000 -0.5826911E+00 ( -15.856eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.203 0.352 0.174> orbital energies: 0.6123619E-01 ( 1.666eV) occ=1.000 0.3699465E-01 ( 1.007eV) occ=1.000 0.1778866E-01 ( 0.484eV) occ=1.000 -0.9548242E-02 ( -0.260eV) occ=1.000 -0.9878052E-01 ( -2.688eV) occ=1.000 -0.1456545E+00 ( -3.963eV) occ=1.000 -0.5665621E+00 ( -15.417eV) occ=1.000 -0.5822112E+00 ( -15.843eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.406 0.000 0.174> orbital energies: 0.6123248E-01 ( 1.666eV) occ=1.000 0.3699123E-01 ( 1.007eV) occ=1.000 0.1779131E-01 ( 0.484eV) occ=1.000 -0.9546260E-02 ( -0.260eV) occ=1.000 -0.9878019E-01 ( -2.688eV) occ=1.000 -0.1456546E+00 ( -3.963eV) occ=1.000 -0.5665620E+00 ( -15.417eV) occ=1.000 -0.5822111E+00 ( -15.843eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.174> orbital energies: 0.7102748E-01 ( 1.933eV) occ=1.000 0.7102247E-01 ( 1.933eV) occ=1.000 0.5136987E-01 ( 1.398eV) occ=1.000 0.5136545E-01 ( 1.398eV) occ=1.000 -0.7833241E-01 ( -2.132eV) occ=1.000 -0.1696960E+00 ( -4.618eV) occ=1.000 -0.5699219E+00 ( -15.508eV) occ=1.000 -0.5985338E+00 ( -16.287eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.406 0.000 -0.174> orbital energies: 0.6246031E-01 ( 1.700eV) occ=1.000 0.3596101E-01 ( 0.979eV) occ=1.000 0.1375578E-01 ( 0.374eV) occ=1.000 -0.7060928E-02 ( -0.192eV) occ=1.000 -0.9572719E-01 ( -2.605eV) occ=1.000 -0.1480851E+00 ( -4.030eV) occ=1.000 -0.5660002E+00 ( -15.402eV) occ=1.000 -0.5826911E+00 ( -15.856eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.203 -0.352 0.174> orbital energies: 0.6246399E-01 ( 1.700eV) occ=1.000 0.3596444E-01 ( 0.979eV) occ=1.000 0.1375314E-01 ( 0.374eV) occ=1.000 -0.7063103E-02 ( -0.192eV) occ=1.000 -0.9572716E-01 ( -2.605eV) occ=1.000 -0.1480852E+00 ( -4.030eV) occ=1.000 -0.5660003E+00 ( -15.402eV) occ=1.000 -0.5826911E+00 ( -15.856eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.203 0.352 -0.174> orbital energies: 0.6123300E-01 ( 1.666eV) occ=1.000 0.3699177E-01 ( 1.007eV) occ=1.000 0.1779082E-01 ( 0.484eV) occ=1.000 -0.9546572E-02 ( -0.260eV) occ=1.000 -0.9878055E-01 ( -2.688eV) occ=1.000 -0.1456544E+00 ( -3.963eV) occ=1.000 -0.5665620E+00 ( -15.417eV) occ=1.000 -0.5822111E+00 ( -15.843eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.609 0.352 -0.174> orbital energies: 0.2595867E-01 ( 0.706eV) occ=1.000 0.1327427E-01 ( 0.361eV) occ=1.000 0.1327375E-01 ( 0.361eV) occ=1.000 -0.2199523E-01 ( -0.599eV) occ=1.000 -0.1186719E+00 ( -3.229eV) occ=1.000 -0.1186727E+00 ( -3.229eV) occ=1.000 -0.5692018E+00 ( -15.489eV) occ=1.000 -0.5692032E+00 ( -15.489eV) occ=1.000 Total BAND energy : -0.3439207476E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00001 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00001 0.00000 ) 2 O ( 0.00000 0.00001 -0.02737 ) 3 O ( 0.00000 0.00001 0.02737 ) 4 H ( 0.00000 -0.00002 0.02449 ) 5 H ( -0.00001 -0.00001 -0.02450 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.519470E-01 |F|/nion = 0.103894E-01 max|Fatom|= 0.273706E-01 ( 1.407eV/Angstrom) Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4485 - - filtered - Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4485 - - filtered - Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4485 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.01139 0.00567 0.00000 ) ( -0.00002 0.00988 0.00000 ) ( 0.00000 0.00000 -0.00309 ) =================================================== |S| = 0.16402E-01 pressure = 0.606E-02 au = 0.178E+01 Mbar = 0.178E+03 GPa = 0.176E+07 atm dE/da = 0.00987 dE/db = 0.00988 dE/dc = -0.00309 dE/dalpha = -0.00002 dE/dbeta = 0.00003 dE/dgamma = -0.03376 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.459771E+01 main loop : 0.101970E+02 epilogue : 0.404181E+00 total : 0.151989E+02 cputime/step: 0.469907E-01 ( 217 evalulations, 78 linesearches) Time spent doing total step FFTs : 0.844017E+00 0.388948E-02 dot products : 0.202255E+01 0.932048E-02 geodesic : 0.877718E+00 0.404478E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.118268E+01 0.545013E-02 local pseudopotentials : 0.161314E-02 0.743383E-05 non-local pseudopotentials : 0.400857E+00 0.184727E-02 hartree potentials : 0.145693E-01 0.671396E-04 ion-ion interaction : 0.304458E-01 0.140303E-03 structure factors : 0.150013E-01 0.691302E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.755854E+00 0.348320E-02 queue fft : 0.405876E+01 0.187040E-01 queue fft (serial) : 0.116023E+01 0.534670E-02 queue fft (message passing): 0.282452E+01 0.130162E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:05:52 2012 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -34.39207476 0.0D+00 0.24673 0.10250 0.00000 0.00000 18.4 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:05:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4489 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4489 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4489 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.150 -2.974 0.000 > a2=< 0.000 5.947 0.000 > a3=< 0.000 0.000 9.017 > reciprocal: b1=< 1.220 0.000 0.000 > b2=< 0.610 1.057 0.000 > b3=< 0.000 0.000 0.697 > lattice: a= 5.947 b= 5.947 c= 9.017 alpha= 90.000 beta= 90.000 gamma= 120.006 volume : 276.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61659189 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.610 0.352 0.174> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.203 0.352 0.174> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.203 0.352 0.174> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.407 0.000 0.174> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.174> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.407 0.000 -0.174> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.203 -0.352 0.174> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.203 0.352 -0.174> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.610 0.352 -0.174> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 1042 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4691 waves 390 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:05:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439329237E+02 -0.37615E-04 0.51281E-02 20 -0.3439339544E+02 -0.15952E-05 0.90769E-05 30 -0.3439339935E+02 -0.96605E-07 0.32359E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:05:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439339935E+02 ( -0.68787E+01/ion) total orbital energy: -0.2514150097E+01 ( -0.31427E+00/electron) hartree energy : 0.1163924153E+02 ( 0.14549E+01/electron) exc-corr energy : -0.8588857137E+01 ( -0.10736E+01/electron) ion-ion energy : -0.2253161058E+02 ( -0.45063E+01/ion) K.S. kinetic energy : 0.2416450963E+02 ( 0.30206E+01/electron) K.S. V_l energy : -0.1222844235E+02 ( -0.15286E+01/electron) K.S. V_nl energy : -0.1945004821E+01 ( -0.24313E+00/electron) K.S. V_Hart energy : 0.2327848306E+02 ( 0.29098E+01/electron) K.S. V_xc energy : -0.1088046000E+02 ( -0.13601E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7347238285E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.610 0.352 0.174> orbital energies: 0.2767949E-01 ( 0.753eV) occ=1.000 0.1496976E-01 ( 0.407eV) occ=1.000 0.1496467E-01 ( 0.407eV) occ=1.000 -0.2141770E-01 ( -0.583eV) occ=1.000 -0.1145557E+00 ( -3.117eV) occ=1.000 -0.1145709E+00 ( -3.118eV) occ=1.000 -0.5610872E+00 ( -15.268eV) occ=1.000 -0.5610920E+00 ( -15.268eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.203 0.352 0.174> orbital energies: 0.6413994E-01 ( 1.745eV) occ=1.000 0.3676112E-01 ( 1.000eV) occ=1.000 0.1616473E-01 ( 0.440eV) occ=1.000 -0.6134322E-02 ( -0.167eV) occ=1.000 -0.9129740E-01 ( -2.484eV) occ=1.000 -0.1440020E+00 ( -3.919eV) occ=1.000 -0.5578399E+00 ( -15.180eV) occ=1.000 -0.5750726E+00 ( -15.649eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.203 0.352 0.174> orbital energies: 0.6294664E-01 ( 1.713eV) occ=1.000 0.3779959E-01 ( 1.029eV) occ=1.000 0.1941895E-01 ( 0.528eV) occ=1.000 -0.7698960E-02 ( -0.210eV) occ=1.000 -0.9448421E-01 ( -2.571eV) occ=1.000 -0.1415631E+00 ( -3.852eV) occ=1.000 -0.5584188E+00 ( -15.195eV) occ=1.000 -0.5745879E+00 ( -15.635eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.407 0.000 0.174> orbital energies: 0.6292525E-01 ( 1.712eV) occ=1.000 0.3777255E-01 ( 1.028eV) occ=1.000 0.1942194E-01 ( 0.529eV) occ=1.000 -0.7684095E-02 ( -0.209eV) occ=1.000 -0.9449011E-01 ( -2.571eV) occ=1.000 -0.1415526E+00 ( -3.852eV) occ=1.000 -0.5584165E+00 ( -15.195eV) occ=1.000 -0.5745827E+00 ( -15.635eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.174> orbital energies: 0.7273634E-01 ( 1.979eV) occ=1.000 0.7271444E-01 ( 1.979eV) occ=1.000 0.5222162E-01 ( 1.421eV) occ=1.000 0.5220308E-01 ( 1.421eV) occ=1.000 -0.7262696E-01 ( -1.976eV) occ=1.000 -0.1655954E+00 ( -4.506eV) occ=1.000 -0.5619233E+00 ( -15.291eV) occ=1.000 -0.5915632E+00 ( -16.097eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.407 0.000 -0.174> orbital energies: 0.6413981E-01 ( 1.745eV) occ=1.000 0.3676125E-01 ( 1.000eV) occ=1.000 0.1616415E-01 ( 0.440eV) occ=1.000 -0.6133396E-02 ( -0.167eV) occ=1.000 -0.9129708E-01 ( -2.484eV) occ=1.000 -0.1440025E+00 ( -3.919eV) occ=1.000 -0.5578399E+00 ( -15.180eV) occ=1.000 -0.5750726E+00 ( -15.649eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.203 -0.352 0.174> orbital energies: 0.6416151E-01 ( 1.746eV) occ=1.000 0.3678802E-01 ( 1.001eV) occ=1.000 0.1616499E-01 ( 0.440eV) occ=1.000 -0.6149033E-02 ( -0.167eV) occ=1.000 -0.9130010E-01 ( -2.484eV) occ=1.000 -0.1440069E+00 ( -3.919eV) occ=1.000 -0.5578425E+00 ( -15.180eV) occ=1.000 -0.5750776E+00 ( -15.649eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.203 0.352 -0.174> orbital energies: 0.6292539E-01 ( 1.712eV) occ=1.000 0.3777240E-01 ( 1.028eV) occ=1.000 0.1942203E-01 ( 0.529eV) occ=1.000 -0.7684988E-02 ( -0.209eV) occ=1.000 -0.9448895E-01 ( -2.571eV) occ=1.000 -0.1415532E+00 ( -3.852eV) occ=1.000 -0.5584164E+00 ( -15.195eV) occ=1.000 -0.5745827E+00 ( -15.635eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.610 0.352 -0.174> orbital energies: 0.2767949E-01 ( 0.753eV) occ=1.000 0.1496955E-01 ( 0.407eV) occ=1.000 0.1496488E-01 ( 0.407eV) occ=1.000 -0.2141770E-01 ( -0.583eV) occ=1.000 -0.1145561E+00 ( -3.117eV) occ=1.000 -0.1145706E+00 ( -3.118eV) occ=1.000 -0.5610872E+00 ( -15.268eV) occ=1.000 -0.5610920E+00 ( -15.268eV) occ=1.000 Total BAND energy : -0.3439339935E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269891E+01 main loop : 0.216212E+01 epilogue : 0.402648E+00 total : 0.526368E+01 cputime/step: 0.332634E-01 ( 65 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.248352E+00 0.382080E-02 dot products : 0.505224E+00 0.777267E-02 geodesic : 0.231855E+00 0.356699E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.353673E+00 0.544112E-02 local pseudopotentials : 0.129938E-03 0.199905E-05 non-local pseudopotentials : 0.112749E+00 0.173459E-02 hartree potentials : 0.523734E-02 0.805745E-04 ion-ion interaction : 0.555897E-02 0.855226E-04 structure factors : 0.456547E-02 0.702381E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.225498E+00 0.346920E-02 queue fft : 0.121132E+01 0.186356E-01 queue fft (serial) : 0.346753E+00 0.533467E-02 queue fft (message passing): 0.842306E+00 0.129586E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:05:57 2012 <<< Line search: step= 1.00 grad=-3.0D-03 hess= 1.7D-03 energy= -34.393399 mode=downhill new step= 0.90 predicted energy= -34.393416 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00004845 0.00002558 4.77128887 2 O 8.0000 0.90853105 1.57358316 1.03986042 3 O 8.0000 1.81702980 -0.00015164 3.73141829 4 H 1.0000 0.90845587 1.57342607 1.98577302 5 H 1.0000 1.81686807 -0.00018200 2.78550062 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.725 -1.574 0.000 > a2=< 0.000 3.147 0.000 > a3=< 0.000 0.000 4.771 > a= 3.147 b= 3.147 c= 4.771 alpha= 90.000 beta= 90.000 gamma= 120.006 omega= 40.9 reciprocal lattice vectors in a.u. b1=< 1.220 0.000 0.000 > b2=< 0.610 1.056 0.000 > b3=< 0.000 0.000 0.697 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:05:57 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4489 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4489 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4489 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.150 -2.974 0.000 > a2=< 0.000 5.947 0.000 > a3=< 0.000 0.000 9.016 > reciprocal: b1=< 1.220 0.000 0.000 > b2=< 0.610 1.056 0.000 > b3=< 0.000 0.000 0.697 > lattice: a= 5.947 b= 5.947 c= 9.016 alpha= 90.000 beta= 90.000 gamma= 120.006 volume : 276.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61667805 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.610 0.352 0.174> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.203 0.352 0.174> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.203 0.352 0.174> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.407 0.000 0.174> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.174> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.407 0.000 -0.174> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.203 -0.352 0.174> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.203 0.352 -0.174> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.610 0.352 -0.174> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 1042 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4691 waves 390 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:00 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439340675E+02 -0.39320E-06 0.50562E-04 20 -0.3439340765E+02 -0.96787E-07 0.50638E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:01 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439340765E+02 ( -0.68787E+01/ion) total orbital energy: -0.2520088318E+01 ( -0.31501E+00/electron) hartree energy : 0.1164833525E+02 ( 0.14560E+01/electron) exc-corr energy : -0.8591218319E+01 ( -0.10739E+01/electron) ion-ion energy : -0.2251730004E+02 ( -0.45035E+01/ion) K.S. kinetic energy : 0.2417524583E+02 ( 0.30219E+01/electron) K.S. V_l energy : -0.1223757454E+02 ( -0.15297E+01/electron) K.S. V_nl energy : -0.1949707415E+01 ( -0.24371E+00/electron) K.S. V_Hart energy : 0.2329667049E+02 ( 0.29121E+01/electron) K.S. V_xc energy : -0.1088353426E+02 ( -0.13604E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7338687437E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.610 0.352 0.174> orbital energies: 0.2750271E-01 ( 0.748eV) occ=1.000 0.1479533E-01 ( 0.403eV) occ=1.000 0.1479070E-01 ( 0.402eV) occ=1.000 -0.2147816E-01 ( -0.584eV) occ=1.000 -0.1149666E+00 ( -3.128eV) occ=1.000 -0.1149804E+00 ( -3.129eV) occ=1.000 -0.5618715E+00 ( -15.289eV) occ=1.000 -0.5618758E+00 ( -15.290eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.203 0.352 0.174> orbital energies: 0.6396715E-01 ( 1.741eV) occ=1.000 0.3667855E-01 ( 0.998eV) occ=1.000 0.1591574E-01 ( 0.433eV) occ=1.000 -0.6229742E-02 ( -0.170eV) occ=1.000 -0.9173793E-01 ( -2.496eV) occ=1.000 -0.1444076E+00 ( -3.930eV) occ=1.000 -0.5586305E+00 ( -15.201eV) occ=1.000 -0.5758062E+00 ( -15.669eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.203 0.352 0.174> orbital energies: 0.6277066E-01 ( 1.708eV) occ=1.000 0.3771634E-01 ( 1.026eV) occ=1.000 0.1925143E-01 ( 0.524eV) occ=1.000 -0.7890306E-02 ( -0.215eV) occ=1.000 -0.9491256E-01 ( -2.583eV) occ=1.000 -0.1419680E+00 ( -3.863eV) occ=1.000 -0.5592080E+00 ( -15.217eV) occ=1.000 -0.5753218E+00 ( -15.655eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.407 0.000 0.174> orbital energies: 0.6275121E-01 ( 1.708eV) occ=1.000 0.3769184E-01 ( 1.026eV) occ=1.000 0.1925424E-01 ( 0.524eV) occ=1.000 -0.7876826E-02 ( -0.214eV) occ=1.000 -0.9491791E-01 ( -2.583eV) occ=1.000 -0.1419586E+00 ( -3.863eV) occ=1.000 -0.5592059E+00 ( -15.217eV) occ=1.000 -0.5753171E+00 ( -15.655eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.174> orbital energies: 0.7256092E-01 ( 1.974eV) occ=1.000 0.7254093E-01 ( 1.974eV) occ=1.000 0.5213366E-01 ( 1.419eV) occ=1.000 0.5211673E-01 ( 1.418eV) occ=1.000 -0.7319749E-01 ( -1.992eV) occ=1.000 -0.1659983E+00 ( -4.517eV) occ=1.000 -0.5626999E+00 ( -15.312eV) occ=1.000 -0.5922319E+00 ( -16.116eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.407 0.000 -0.174> orbital energies: 0.6396704E-01 ( 1.741eV) occ=1.000 0.3667868E-01 ( 0.998eV) occ=1.000 0.1591520E-01 ( 0.433eV) occ=1.000 -0.6228917E-02 ( -0.169eV) occ=1.000 -0.9173763E-01 ( -2.496eV) occ=1.000 -0.1444080E+00 ( -3.930eV) occ=1.000 -0.5586305E+00 ( -15.201eV) occ=1.000 -0.5758063E+00 ( -15.669eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.203 -0.352 0.174> orbital energies: 0.6398677E-01 ( 1.741eV) occ=1.000 0.3670294E-01 ( 0.999eV) occ=1.000 0.1591589E-01 ( 0.433eV) occ=1.000 -0.6243094E-02 ( -0.170eV) occ=1.000 -0.9174033E-01 ( -2.496eV) occ=1.000 -0.1444121E+00 ( -3.930eV) occ=1.000 -0.5586328E+00 ( -15.201eV) occ=1.000 -0.5758108E+00 ( -15.669eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.203 0.352 -0.174> orbital energies: 0.6275133E-01 ( 1.708eV) occ=1.000 0.3769170E-01 ( 1.026eV) occ=1.000 0.1925433E-01 ( 0.524eV) occ=1.000 -0.7877632E-02 ( -0.214eV) occ=1.000 -0.9491684E-01 ( -2.583eV) occ=1.000 -0.1419591E+00 ( -3.863eV) occ=1.000 -0.5592058E+00 ( -15.217eV) occ=1.000 -0.5753171E+00 ( -15.655eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.610 0.352 -0.174> orbital energies: 0.2750271E-01 ( 0.748eV) occ=1.000 0.1479515E-01 ( 0.403eV) occ=1.000 0.1479088E-01 ( 0.402eV) occ=1.000 -0.2147816E-01 ( -0.584eV) occ=1.000 -0.1149670E+00 ( -3.128eV) occ=1.000 -0.1149800E+00 ( -3.129eV) occ=1.000 -0.5618715E+00 ( -15.289eV) occ=1.000 -0.5618757E+00 ( -15.290eV) occ=1.000 Total BAND energy : -0.3439340765E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 0.00000 ) 2 O ( 0.00000 0.00000 0.00002 ) 3 O ( 0.00000 0.00000 -0.00002 ) 4 H ( 0.00000 0.00000 -0.00026 ) 5 H ( 0.00000 0.00000 0.00027 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.379542E-03 |F|/nion = 0.759083E-04 max|Fatom|= 0.271167E-03 ( 0.014eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4489 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4489 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4489 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.01003 0.00498 0.00000 ) ( -0.00004 0.00870 0.00000 ) ( 0.00000 0.00000 0.00559 ) =================================================== |S| = 0.15244E-01 pressure = 0.811E-02 au = 0.239E+01 Mbar = 0.239E+03 GPa = 0.235E+07 atm dE/da = 0.00870 dE/db = 0.00870 dE/dc = 0.00559 dE/dalpha = 0.00000 dE/dbeta = 0.00001 dE/dgamma = -0.02963 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267519E+01 main loop : 0.397255E+01 epilogue : 0.398730E+00 total : 0.704648E+01 cputime/step: 0.113502E+00 ( 35 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.143437E+00 0.409821E-02 dot products : 0.719798E+00 0.205657E-01 geodesic : 0.104846E+00 0.299559E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.194567E+00 0.555906E-02 local pseudopotentials : 0.157452E-02 0.449862E-04 non-local pseudopotentials : 0.875139E-01 0.250040E-02 hartree potentials : 0.286007E-02 0.817162E-04 ion-ion interaction : 0.192108E-01 0.548880E-03 structure factors : 0.337956E-02 0.965588E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.129686E+00 0.370532E-02 queue fft : 0.651509E+00 0.186145E-01 queue fft (serial) : 0.187649E+00 0.536139E-02 queue fft (message passing): 0.451968E+00 0.129134E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:04 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -34.39340765 -1.3D-03 0.02963 0.00715 0.00202 0.00500 30.7 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:04 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4490 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4490 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4490 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.145 -2.972 0.000 > a2=< 0.000 5.942 0.000 > a3=< 0.000 0.000 9.012 > reciprocal: b1=< 1.221 0.000 0.000 > b2=< 0.611 1.057 0.000 > b3=< 0.000 0.000 0.697 > lattice: a= 5.942 b= 5.942 c= 9.012 alpha= 90.000 beta= 90.000 gamma= 120.012 volume : 275.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61637205 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.611 0.352 0.174> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.204 0.352 0.174> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.203 0.352 0.174> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.407 0.000 0.174> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.174> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.407 0.000 -0.174> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.203 -0.352 0.174> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.204 0.352 -0.174> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.611 0.352 -0.174> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 1042 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4691 waves 390 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4668 waves 389 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:07 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439352090E+02 -0.98841E-07 0.13868E-04 20 -0.3439352097E+02 -0.66184E-07 0.88723E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439352097E+02 ( -0.68787E+01/ion) total orbital energy: -0.2512307792E+01 ( -0.31404E+00/electron) hartree energy : 0.1163765787E+02 ( 0.14547E+01/electron) exc-corr energy : -0.8593016975E+01 ( -0.10741E+01/electron) ion-ion energy : -0.2253637442E+02 ( -0.45073E+01/ion) K.S. kinetic energy : 0.2418147660E+02 ( 0.30227E+01/electron) K.S. V_l energy : -0.1222883714E+02 ( -0.15286E+01/electron) K.S. V_nl energy : -0.1950527354E+01 ( -0.24382E+00/electron) K.S. V_Hart energy : 0.2327531573E+02 ( 0.29094E+01/electron) K.S. V_xc energy : -0.1088583608E+02 ( -0.13607E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7401883992E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.611 0.352 0.174> orbital energies: 0.2801797E-01 ( 0.762eV) occ=1.000 0.1528127E-01 ( 0.416eV) occ=1.000 0.1527799E-01 ( 0.416eV) occ=1.000 -0.2103266E-01 ( -0.572eV) occ=1.000 -0.1145352E+00 ( -3.117eV) occ=1.000 -0.1145548E+00 ( -3.117eV) occ=1.000 -0.5614079E+00 ( -15.277eV) occ=1.000 -0.5614145E+00 ( -15.277eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.204 0.352 0.174> orbital energies: 0.6459929E-01 ( 1.758eV) occ=1.000 0.3725717E-01 ( 1.014eV) occ=1.000 0.1642401E-01 ( 0.447eV) occ=1.000 -0.5766353E-02 ( -0.157eV) occ=1.000 -0.9123729E-01 ( -2.483eV) occ=1.000 -0.1440604E+00 ( -3.920eV) occ=1.000 -0.5581641E+00 ( -15.189eV) occ=1.000 -0.5754184E+00 ( -15.658eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.203 0.352 0.174> orbital energies: 0.6341106E-01 ( 1.726eV) occ=1.000 0.3832817E-01 ( 1.043eV) occ=1.000 0.1976155E-01 ( 0.538eV) occ=1.000 -0.7420935E-02 ( -0.202eV) occ=1.000 -0.9442749E-01 ( -2.570eV) occ=1.000 -0.1416177E+00 ( -3.854eV) occ=1.000 -0.5587494E+00 ( -15.204eV) occ=1.000 -0.5749348E+00 ( -15.645eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.407 0.000 0.174> orbital energies: 0.6337392E-01 ( 1.725eV) occ=1.000 0.3827810E-01 ( 1.042eV) occ=1.000 0.1976367E-01 ( 0.538eV) occ=1.000 -0.7405959E-02 ( -0.202eV) occ=1.000 -0.9442504E-01 ( -2.569eV) occ=1.000 -0.1416058E+00 ( -3.853eV) occ=1.000 -0.5587439E+00 ( -15.204eV) occ=1.000 -0.5749258E+00 ( -15.645eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.174> orbital energies: 0.7325711E-01 ( 1.993eV) occ=1.000 0.7322432E-01 ( 1.993eV) occ=1.000 0.5275489E-01 ( 1.436eV) occ=1.000 0.5272300E-01 ( 1.435eV) occ=1.000 -0.7260972E-01 ( -1.976eV) occ=1.000 -0.1657136E+00 ( -4.509eV) occ=1.000 -0.5622756E+00 ( -15.300eV) occ=1.000 -0.5919395E+00 ( -16.108eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.407 0.000 -0.174> orbital energies: 0.6460176E-01 ( 1.758eV) occ=1.000 0.3725891E-01 ( 1.014eV) occ=1.000 0.1642512E-01 ( 0.447eV) occ=1.000 -0.5762751E-02 ( -0.157eV) occ=1.000 -0.9123681E-01 ( -2.483eV) occ=1.000 -0.1440607E+00 ( -3.920eV) occ=1.000 -0.5581642E+00 ( -15.189eV) occ=1.000 -0.5754185E+00 ( -15.658eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.203 -0.352 0.174> orbital energies: 0.6463739E-01 ( 1.759eV) occ=1.000 0.3730630E-01 ( 1.015eV) occ=1.000 0.1642107E-01 ( 0.447eV) occ=1.000 -0.5780476E-02 ( -0.157eV) occ=1.000 -0.9123756E-01 ( -2.483eV) occ=1.000 -0.1440743E+00 ( -3.920eV) occ=1.000 -0.5581687E+00 ( -15.189eV) occ=1.000 -0.5754282E+00 ( -15.658eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.204 0.352 -0.174> orbital energies: 0.6337619E-01 ( 1.725eV) occ=1.000 0.3828010E-01 ( 1.042eV) occ=1.000 0.1976668E-01 ( 0.538eV) occ=1.000 -0.7405261E-02 ( -0.202eV) occ=1.000 -0.9442346E-01 ( -2.569eV) occ=1.000 -0.1416064E+00 ( -3.853eV) occ=1.000 -0.5587439E+00 ( -15.204eV) occ=1.000 -0.5749260E+00 ( -15.645eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.611 0.352 -0.174> orbital energies: 0.2801797E-01 ( 0.762eV) occ=1.000 0.1528077E-01 ( 0.416eV) occ=1.000 0.1527848E-01 ( 0.416eV) occ=1.000 -0.2103266E-01 ( -0.572eV) occ=1.000 -0.1145358E+00 ( -3.117eV) occ=1.000 -0.1145542E+00 ( -3.117eV) occ=1.000 -0.5614080E+00 ( -15.277eV) occ=1.000 -0.5614144E+00 ( -15.277eV) occ=1.000 Total BAND energy : -0.3439352097E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268094E+01 main loop : 0.886062E+00 epilogue : 0.414270E+00 total : 0.398128E+01 cputime/step: 0.328171E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.105080E+00 0.389183E-02 dot products : 0.285825E+00 0.105861E-01 geodesic : 0.773156E-01 0.286354E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.147483E+00 0.546232E-02 local pseudopotentials : 0.131845E-03 0.488317E-05 non-local pseudopotentials : 0.482426E-01 0.178676E-02 hartree potentials : 0.216269E-02 0.800998E-04 ion-ion interaction : 0.364184E-02 0.134883E-03 structure factors : 0.218677E-02 0.809915E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.972375E-01 0.360139E-02 queue fft : 0.505119E+00 0.187081E-01 queue fft (serial) : 0.144626E+00 0.535651E-02 queue fft (message passing): 0.351265E+00 0.130098E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:08 2012 <<< Line search: step= 1.00 grad=-1.2D-04 hess= 1.1D-05 energy= -34.393521 mode=restrict new step= 4.00 predicted energy= -34.393734 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00004272 0.00002124 0.00001317 2 O 8.0000 0.90495950 1.56741327 1.03680417 3 O 8.0000 1.80991009 -0.00095118 3.72471826 4 H 1.0000 0.90490023 1.56726201 1.98115719 5 H 1.0000 1.80975791 -0.00098577 2.78038225 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.715 -1.569 0.000 > a2=< 0.000 3.136 0.000 > a3=< 0.000 0.000 4.762 > a= 3.136 b= 3.136 c= 4.762 alpha= 90.000 beta= 90.000 gamma= 120.031 omega= 40.5 reciprocal lattice vectors in a.u. b1=< 1.225 0.000 0.000 > b2=< 0.613 1.060 0.000 > b3=< 0.000 0.000 0.698 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:08 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4495 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4495 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4495 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.244339E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.158671E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.247533E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.157281E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.156088E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.158548E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.130 -2.966 0.000 > a2=< 0.000 5.925 0.000 > a3=< 0.000 0.000 8.998 > reciprocal: b1=< 1.225 0.000 0.000 > b2=< 0.613 1.060 0.000 > b3=< 0.000 0.000 0.698 > lattice: a= 5.925 b= 5.925 c= 8.998 alpha= 90.000 beta= 90.000 gamma= 120.031 volume : 273.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61544938 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.613 0.353 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.204 0.353 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.204 0.353 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.408 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.408 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.204 -0.353 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.204 0.353 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.613 0.353 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 1042 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4670 waves 389 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4670 waves 389 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4670 waves 389 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4691 waves 390 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4670 waves 389 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4670 waves 389 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4670 waves 389 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4672 waves 389 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439381647E+02 -0.88846E-06 0.12475E-03 20 -0.3439381832E+02 -0.76758E-07 0.69655E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:12 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439381832E+02 ( -0.68788E+01/ion) total orbital energy: -0.2488233184E+01 ( -0.31103E+00/electron) hartree energy : 0.1160620494E+02 ( 0.14508E+01/electron) exc-corr energy : -0.8598570050E+01 ( -0.10748E+01/electron) ion-ion energy : -0.2259376454E+02 ( -0.45188E+01/ion) K.S. kinetic energy : 0.2420161492E+02 ( 0.30252E+01/electron) K.S. V_l energy : -0.1220288713E+02 ( -0.15254E+01/electron) K.S. V_nl energy : -0.1953763856E+01 ( -0.24422E+00/electron) K.S. V_Hart energy : 0.2321240988E+02 ( 0.29016E+01/electron) K.S. V_xc energy : -0.1089295440E+02 ( -0.13616E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7591210414E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.613 0.353 0.175> orbital energies: 0.2960157E-01 ( 0.806eV) occ=1.000 0.1678302E-01 ( 0.457eV) occ=1.000 0.1676165E-01 ( 0.456eV) occ=1.000 -0.1967179E-01 ( -0.535eV) occ=1.000 -0.1132176E+00 ( -3.081eV) occ=1.000 -0.1132576E+00 ( -3.082eV) occ=1.000 -0.5599398E+00 ( -15.237eV) occ=1.000 -0.5599562E+00 ( -15.237eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.204 0.353 0.175> orbital energies: 0.6655188E-01 ( 1.811eV) occ=1.000 0.3903918E-01 ( 1.062eV) occ=1.000 0.1799269E-01 ( 0.490eV) occ=1.000 -0.4341233E-02 ( -0.118eV) occ=1.000 -0.8970756E-01 ( -2.441eV) occ=1.000 -0.1429988E+00 ( -3.891eV) occ=1.000 -0.5566892E+00 ( -15.148eV) occ=1.000 -0.5741845E+00 ( -15.624eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.204 0.353 0.175> orbital energies: 0.6538766E-01 ( 1.779eV) occ=1.000 0.4020947E-01 ( 1.094eV) occ=1.000 0.2132764E-01 ( 0.580eV) occ=1.000 -0.5980609E-02 ( -0.163eV) occ=1.000 -0.9294622E-01 ( -2.529eV) occ=1.000 -0.1405476E+00 ( -3.825eV) occ=1.000 -0.5572979E+00 ( -15.165eV) occ=1.000 -0.5737034E+00 ( -15.611eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.408 0.000 0.175> orbital energies: 0.6529532E-01 ( 1.777eV) occ=1.000 0.4008559E-01 ( 1.091eV) occ=1.000 0.2133685E-01 ( 0.581eV) occ=1.000 -0.5957210E-02 ( -0.162eV) occ=1.000 -0.9291989E-01 ( -2.528eV) occ=1.000 -0.1405275E+00 ( -3.824eV) occ=1.000 -0.5572824E+00 ( -15.165eV) occ=1.000 -0.5736814E+00 ( -15.611eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.7541858E-01 ( 2.052eV) occ=1.000 0.7534493E-01 ( 2.050eV) occ=1.000 0.5468366E-01 ( 1.488eV) occ=1.000 0.5460697E-01 ( 1.486eV) occ=1.000 -0.7081136E-01 ( -1.927eV) occ=1.000 -0.1648410E+00 ( -4.486eV) occ=1.000 -0.5609311E+00 ( -15.264eV) occ=1.000 -0.5910000E+00 ( -16.082eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.408 0.000 -0.175> orbital energies: 0.6656052E-01 ( 1.811eV) occ=1.000 0.3904383E-01 ( 1.062eV) occ=1.000 0.1799409E-01 ( 0.490eV) occ=1.000 -0.4336574E-02 ( -0.118eV) occ=1.000 -0.8970695E-01 ( -2.441eV) occ=1.000 -0.1429995E+00 ( -3.891eV) occ=1.000 -0.5566893E+00 ( -15.148eV) occ=1.000 -0.5741847E+00 ( -15.624eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.204 -0.353 0.175> orbital energies: 0.6664495E-01 ( 1.814eV) occ=1.000 0.3916195E-01 ( 1.066eV) occ=1.000 0.1797565E-01 ( 0.489eV) occ=1.000 -0.4365127E-02 ( -0.119eV) occ=1.000 -0.8970199E-01 ( -2.441eV) occ=1.000 -0.1430419E+00 ( -3.892eV) occ=1.000 -0.5567003E+00 ( -15.149eV) occ=1.000 -0.5742103E+00 ( -15.625eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.204 0.353 -0.175> orbital energies: 0.6530500E-01 ( 1.777eV) occ=1.000 0.4008974E-01 ( 1.091eV) occ=1.000 0.2133918E-01 ( 0.581eV) occ=1.000 -0.5955870E-02 ( -0.162eV) occ=1.000 -0.9291721E-01 ( -2.528eV) occ=1.000 -0.1405285E+00 ( -3.824eV) occ=1.000 -0.5572823E+00 ( -15.165eV) occ=1.000 -0.5736817E+00 ( -15.611eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.613 0.353 -0.175> orbital energies: 0.2960157E-01 ( 0.806eV) occ=1.000 0.1678284E-01 ( 0.457eV) occ=1.000 0.1676183E-01 ( 0.456eV) occ=1.000 -0.1967179E-01 ( -0.535eV) occ=1.000 -0.1132188E+00 ( -3.081eV) occ=1.000 -0.1132563E+00 ( -3.082eV) occ=1.000 -0.5599398E+00 ( -15.237eV) occ=1.000 -0.5599562E+00 ( -15.237eV) occ=1.000 Total BAND energy : -0.3439381832E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 0.00000 ) 2 O ( -0.00001 0.00001 -0.00010 ) 3 O ( 0.00001 -0.00002 0.00011 ) 4 H ( 0.00000 -0.00001 0.00086 ) 5 H ( -0.00001 0.00000 -0.00088 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.123596E-02 |F|/nion = 0.247192E-03 max|Fatom|= 0.878211E-03 ( 0.045eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4495 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4495 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4495 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00820 0.00401 0.00000 ) ( -0.00010 0.00714 0.00000 ) ( 0.00000 0.00000 0.00434 ) =================================================== |S| = 0.12378E-01 pressure = 0.656E-02 au = 0.193E+01 Mbar = 0.193E+03 GPa = 0.191E+07 atm dE/da = 0.00715 dE/db = 0.00714 dE/dc = 0.00434 dE/dalpha = 0.00001 dE/dbeta = 0.00000 dE/dgamma = -0.02379 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267034E+01 main loop : 0.415820E+01 epilogue : 0.404831E+00 total : 0.723337E+01 cputime/step: 0.106620E+00 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.160781E+00 0.412260E-02 dot products : 0.733012E+00 0.187952E-01 geodesic : 0.120191E+00 0.308182E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.217387E+00 0.557404E-02 local pseudopotentials : 0.158215E-02 0.405678E-04 non-local pseudopotentials : 0.941374E-01 0.241378E-02 hartree potentials : 0.318599E-02 0.816920E-04 ion-ion interaction : 0.193629E-01 0.496485E-03 structure factors : 0.365254E-02 0.936550E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.144546E+00 0.370630E-02 queue fft : 0.729252E+00 0.186988E-01 queue fft (serial) : 0.208342E+00 0.534210E-02 queue fft (message passing): 0.507577E+00 0.130148E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:15 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -34.39381832 -4.1D-04 0.02379 0.00621 0.00784 0.02176 42.0 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:15 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4496 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.571307E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.810631E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.752061E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.809221E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.807803E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.772412E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.754145E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.771302E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.571302E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.125 -2.963 0.000 > a2=< 0.000 5.920 0.000 > a3=< 0.000 0.000 8.994 > reciprocal: b1=< 1.226 0.000 0.000 > b2=< 0.614 1.061 0.000 > b3=< 0.000 0.000 0.699 > lattice: a= 5.920 b= 5.920 c= 8.994 alpha= 90.000 beta= 90.000 gamma= 120.037 volume : 272.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.61512940 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.613 0.354 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.205 0.354 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.204 0.354 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.409 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.409 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.204 -0.354 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.205 0.354 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.613 0.354 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12387 waves 1032 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4625 waves 385 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:18 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439319159E+02 -0.11850E-06 0.14977E-04 20 -0.3439319167E+02 -0.84868E-07 0.82514E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:19 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439319167E+02 ( -0.68786E+01/ion) total orbital energy: -0.2478981040E+01 ( -0.30987E+00/electron) hartree energy : 0.1158991260E+02 ( 0.14487E+01/electron) exc-corr energy : -0.8599274714E+01 ( -0.10749E+01/electron) ion-ion energy : -0.2261888245E+02 ( -0.45238E+01/ion) K.S. kinetic energy : 0.2420193213E+02 ( 0.30252E+01/electron) K.S. V_l energy : -0.1218921578E+02 ( -0.15237E+01/electron) K.S. V_nl energy : -0.1952027098E+01 ( -0.24400E+00/electron) K.S. V_Hart energy : 0.2317982521E+02 ( 0.28975E+01/electron) K.S. V_xc energy : -0.1089385914E+02 ( -0.13617E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7665821037E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.613 0.354 0.175> orbital energies: 0.3013833E-01 ( 0.820eV) occ=1.000 0.1730683E-01 ( 0.471eV) occ=1.000 0.1728428E-01 ( 0.470eV) occ=1.000 -0.1915655E-01 ( -0.521eV) occ=1.000 -0.1127054E+00 ( -3.067eV) occ=1.000 -0.1127557E+00 ( -3.068eV) occ=1.000 -0.5593073E+00 ( -15.220eV) occ=1.000 -0.5593264E+00 ( -15.220eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.205 0.354 0.175> orbital energies: 0.6724090E-01 ( 1.830eV) occ=1.000 0.3968590E-01 ( 1.080eV) occ=1.000 0.1858276E-01 ( 0.506eV) occ=1.000 -0.3843506E-02 ( -0.105eV) occ=1.000 -0.8912121E-01 ( -2.425eV) occ=1.000 -0.1425314E+00 ( -3.879eV) occ=1.000 -0.5560485E+00 ( -15.131eV) occ=1.000 -0.5736375E+00 ( -15.610eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.204 0.354 0.175> orbital energies: 0.6606946E-01 ( 1.798eV) occ=1.000 0.4089262E-01 ( 1.113eV) occ=1.000 0.2187504E-01 ( 0.595eV) occ=1.000 -0.5466495E-02 ( -0.149eV) occ=1.000 -0.9236431E-01 ( -2.513eV) occ=1.000 -0.1400849E+00 ( -3.812eV) occ=1.000 -0.5566644E+00 ( -15.148eV) occ=1.000 -0.5731581E+00 ( -15.597eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.409 0.000 0.175> orbital energies: 0.6597136E-01 ( 1.795eV) occ=1.000 0.4074312E-01 ( 1.109eV) occ=1.000 0.2189448E-01 ( 0.596eV) occ=1.000 -0.5430869E-02 ( -0.148eV) occ=1.000 -0.9233451E-01 ( -2.513eV) occ=1.000 -0.1400543E+00 ( -3.811eV) occ=1.000 -0.5566458E+00 ( -15.147eV) occ=1.000 -0.5731314E+00 ( -15.596eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.7617357E-01 ( 2.073eV) occ=1.000 0.7608837E-01 ( 2.070eV) occ=1.000 0.5538952E-01 ( 1.507eV) occ=1.000 0.5529887E-01 ( 1.505eV) occ=1.000 -0.7014897E-01 ( -1.909eV) occ=1.000 -0.1644671E+00 ( -4.475eV) occ=1.000 -0.5603363E+00 ( -15.248eV) occ=1.000 -0.5905624E+00 ( -16.070eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.409 0.000 -0.175> orbital energies: 0.6724046E-01 ( 1.830eV) occ=1.000 0.3968581E-01 ( 1.080eV) occ=1.000 0.1858181E-01 ( 0.506eV) occ=1.000 -0.3841925E-02 ( -0.105eV) occ=1.000 -0.8912081E-01 ( -2.425eV) occ=1.000 -0.1425319E+00 ( -3.879eV) occ=1.000 -0.5560485E+00 ( -15.131eV) occ=1.000 -0.5736375E+00 ( -15.610eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.204 -0.354 0.175> orbital energies: 0.6734800E-01 ( 1.833eV) occ=1.000 0.3982648E-01 ( 1.084eV) occ=1.000 0.1854969E-01 ( 0.505eV) occ=1.000 -0.3877593E-02 ( -0.106eV) occ=1.000 -0.8911403E-01 ( -2.425eV) occ=1.000 -0.1425865E+00 ( -3.880eV) occ=1.000 -0.5560618E+00 ( -15.131eV) occ=1.000 -0.5736688E+00 ( -15.610eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.205 0.354 -0.175> orbital energies: 0.6597182E-01 ( 1.795eV) occ=1.000 0.4074319E-01 ( 1.109eV) occ=1.000 0.2189459E-01 ( 0.596eV) occ=1.000 -0.5432393E-02 ( -0.148eV) occ=1.000 -0.9233261E-01 ( -2.513eV) occ=1.000 -0.1400552E+00 ( -3.811eV) occ=1.000 -0.5566456E+00 ( -15.147eV) occ=1.000 -0.5731315E+00 ( -15.596eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.613 0.354 -0.175> orbital energies: 0.3013833E-01 ( 0.820eV) occ=1.000 0.1730657E-01 ( 0.471eV) occ=1.000 0.1728454E-01 ( 0.470eV) occ=1.000 -0.1915655E-01 ( -0.521eV) occ=1.000 -0.1127065E+00 ( -3.067eV) occ=1.000 -0.1127547E+00 ( -3.068eV) occ=1.000 -0.5593073E+00 ( -15.220eV) occ=1.000 -0.5593264E+00 ( -15.220eV) occ=1.000 Total BAND energy : -0.3439319167E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.270300E+01 main loop : 0.854700E+00 epilogue : 0.394351E+00 total : 0.395205E+01 cputime/step: 0.328731E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.102669E+00 0.394879E-02 dot products : 0.300091E+00 0.115420E-01 geodesic : 0.766847E-01 0.294941E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.141670E+00 0.544885E-02 local pseudopotentials : 0.129938E-03 0.499762E-05 non-local pseudopotentials : 0.466733E-01 0.179513E-02 hartree potentials : 0.207877E-02 0.799528E-04 ion-ion interaction : 0.361204E-02 0.138925E-03 structure factors : 0.206851E-02 0.795582E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.930738E-01 0.357976E-02 queue fft : 0.484178E+00 0.186222E-01 queue fft (serial) : 0.138919E+00 0.534306E-02 queue fft (message passing): 0.336672E+00 0.129489E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:19 2012 <<< Line search: step= 1.00 grad=-1.0D-04 hess= 7.3D-04 energy= -34.393192 mode=bracket new step= 0.07 predicted energy= -34.393822 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00004294 0.00002135 0.00001226 2 O 8.0000 0.90489851 1.56731039 1.03678390 3 O 8.0000 1.80979030 -0.00096573 3.72457919 4 H 1.0000 0.90484035 1.56715683 1.98116199 5 H 1.0000 1.80963687 -0.00099816 2.78021700 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.715 -1.569 0.000 > a2=< 0.000 3.135 0.000 > a3=< 0.000 0.000 4.761 > a= 3.135 b= 3.135 c= 4.761 alpha= 90.000 beta= 90.000 gamma= 120.031 omega= 40.5 reciprocal lattice vectors in a.u. b1=< 1.225 0.000 0.000 > b2=< 0.613 1.060 0.000 > b3=< 0.000 0.000 0.698 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:19 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4495 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4495 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4495 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.243324E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.193531E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.130 -2.965 0.000 > a2=< 0.000 5.925 0.000 > a3=< 0.000 0.000 8.998 > reciprocal: b1=< 1.225 0.000 0.000 > b2=< 0.613 1.060 0.000 > b3=< 0.000 0.000 0.698 > lattice: a= 5.925 b= 5.925 c= 8.998 alpha= 90.000 beta= 90.000 gamma= 120.031 volume : 273.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61542726 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.613 0.353 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.204 0.353 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.204 0.353 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.408 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.408 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.204 -0.353 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.204 0.353 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.613 0.353 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12387 waves 1032 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4625 waves 385 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439309289E+02 -0.64612E-07 0.12167E-04 20 -0.3439309293E+02 -0.40797E-07 0.40936E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:23 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439309293E+02 ( -0.68786E+01/ion) total orbital energy: -0.2487770556E+01 ( -0.31097E+00/electron) hartree energy : 0.1160415821E+02 ( 0.14505E+01/electron) exc-corr energy : -0.8598342205E+01 ( -0.10748E+01/electron) ion-ion energy : -0.2259550227E+02 ( -0.45191E+01/ion) K.S. kinetic energy : 0.2419914942E+02 ( 0.30249E+01/electron) K.S. V_l energy : -0.1220106938E+02 ( -0.15251E+01/electron) K.S. V_nl energy : -0.1952271258E+01 ( -0.24403E+00/electron) K.S. V_Hart energy : 0.2320831642E+02 ( 0.29010E+01/electron) K.S. V_xc energy : -0.1089268031E+02 ( -0.13616E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7594087272E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.613 0.353 0.175> orbital energies: 0.2963597E-01 ( 0.806eV) occ=1.000 0.1682053E-01 ( 0.458eV) occ=1.000 0.1679909E-01 ( 0.457eV) occ=1.000 -0.1962410E-01 ( -0.534eV) occ=1.000 -0.1132107E+00 ( -3.081eV) occ=1.000 -0.1132522E+00 ( -3.082eV) occ=1.000 -0.5599513E+00 ( -15.237eV) occ=1.000 -0.5599677E+00 ( -15.238eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.204 0.353 0.175> orbital energies: 0.6661746E-01 ( 1.813eV) occ=1.000 0.3908729E-01 ( 1.064eV) occ=1.000 0.1807240E-01 ( 0.492eV) occ=1.000 -0.4314778E-02 ( -0.117eV) occ=1.000 -0.8967717E-01 ( -2.440eV) occ=1.000 -0.1429612E+00 ( -3.890eV) occ=1.000 -0.5566992E+00 ( -15.149eV) occ=1.000 -0.5741962E+00 ( -15.625eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.204 0.353 0.175> orbital energies: 0.6544260E-01 ( 1.781eV) occ=1.000 0.4026408E-01 ( 1.096eV) occ=1.000 0.2136994E-01 ( 0.582eV) occ=1.000 -0.5929097E-02 ( -0.161eV) occ=1.000 -0.9290668E-01 ( -2.528eV) occ=1.000 -0.1405184E+00 ( -3.824eV) occ=1.000 -0.5573073E+00 ( -15.165eV) occ=1.000 -0.5737161E+00 ( -15.612eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.408 0.000 0.175> orbital energies: 0.6535763E-01 ( 1.778eV) occ=1.000 0.4013649E-01 ( 1.092eV) occ=1.000 0.2138632E-01 ( 0.582eV) occ=1.000 -0.5904439E-02 ( -0.161eV) occ=1.000 -0.9288210E-01 ( -2.527eV) occ=1.000 -0.1404941E+00 ( -3.823eV) occ=1.000 -0.5572914E+00 ( -15.165eV) occ=1.000 -0.5736940E+00 ( -15.611eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.7548568E-01 ( 2.054eV) occ=1.000 0.7541473E-01 ( 2.052eV) occ=1.000 0.5474833E-01 ( 1.490eV) occ=1.000 0.5467155E-01 ( 1.488eV) occ=1.000 -0.7078229E-01 ( -1.926eV) occ=1.000 -0.1648397E+00 ( -4.486eV) occ=1.000 -0.5609430E+00 ( -15.264eV) occ=1.000 -0.5910192E+00 ( -16.083eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.408 0.000 -0.175> orbital energies: 0.6661705E-01 ( 1.813eV) occ=1.000 0.3908734E-01 ( 1.064eV) occ=1.000 0.1807131E-01 ( 0.492eV) occ=1.000 -0.4312981E-02 ( -0.117eV) occ=1.000 -0.8967672E-01 ( -2.440eV) occ=1.000 -0.1429619E+00 ( -3.890eV) occ=1.000 -0.5566992E+00 ( -15.149eV) occ=1.000 -0.5741963E+00 ( -15.625eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.204 -0.353 0.175> orbital energies: 0.6670908E-01 ( 1.815eV) occ=1.000 0.3920834E-01 ( 1.067eV) occ=1.000 0.1804216E-01 ( 0.491eV) occ=1.000 -0.4340732E-02 ( -0.118eV) occ=1.000 -0.8966999E-01 ( -2.440eV) occ=1.000 -0.1430042E+00 ( -3.891eV) occ=1.000 -0.5567101E+00 ( -15.149eV) occ=1.000 -0.5742225E+00 ( -15.626eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.204 0.353 -0.175> orbital energies: 0.6535807E-01 ( 1.778eV) occ=1.000 0.4013643E-01 ( 1.092eV) occ=1.000 0.2138646E-01 ( 0.582eV) occ=1.000 -0.5906170E-02 ( -0.161eV) occ=1.000 -0.9287988E-01 ( -2.527eV) occ=1.000 -0.1404951E+00 ( -3.823eV) occ=1.000 -0.5572912E+00 ( -15.165eV) occ=1.000 -0.5736942E+00 ( -15.611eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.613 0.353 -0.175> orbital energies: 0.2963597E-01 ( 0.806eV) occ=1.000 0.1682025E-01 ( 0.458eV) occ=1.000 0.1679937E-01 ( 0.457eV) occ=1.000 -0.1962410E-01 ( -0.534eV) occ=1.000 -0.1132119E+00 ( -3.081eV) occ=1.000 -0.1132510E+00 ( -3.082eV) occ=1.000 -0.5599514E+00 ( -15.237eV) occ=1.000 -0.5599676E+00 ( -15.238eV) occ=1.000 Total BAND energy : -0.3439309293E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 0.00000 ) 2 O ( -0.00001 0.00001 -0.00003 ) 3 O ( 0.00000 -0.00001 0.00003 ) 4 H ( 0.00000 -0.00001 0.00091 ) 5 H ( -0.00001 0.00001 -0.00092 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.129242E-02 |F|/nion = 0.258485E-03 max|Fatom|= 0.921501E-03 ( 0.047eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4495 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4495 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4495 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00847 0.00417 0.00000 ) ( -0.00008 0.00737 0.00000 ) ( 0.00000 0.00000 0.00443 ) =================================================== |S| = 0.12766E-01 pressure = 0.675E-02 au = 0.199E+01 Mbar = 0.199E+03 GPa = 0.196E+07 atm dE/da = 0.00737 dE/db = 0.00737 dE/dc = 0.00443 dE/dalpha = 0.00001 dE/dbeta = -0.00001 dE/dgamma = -0.02471 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268516E+01 main loop : 0.368355E+01 epilogue : 0.400623E+00 total : 0.676933E+01 cputime/step: 0.141675E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.111770E+00 0.429883E-02 dot products : 0.690938E+00 0.265745E-01 geodesic : 0.769420E-01 0.295931E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.146399E+00 0.563075E-02 local pseudopotentials : 0.156975E-02 0.603749E-04 non-local pseudopotentials : 0.727041E-01 0.279631E-02 hartree potentials : 0.210237E-02 0.808605E-04 ion-ion interaction : 0.191381E-01 0.736081E-03 structure factors : 0.276229E-02 0.106242E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.100936E+00 0.388217E-02 queue fft : 0.487480E+00 0.187492E-01 queue fft (serial) : 0.139578E+00 0.536837E-02 queue fft (message passing): 0.339291E+00 0.130497E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:26 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -34.39309293 7.3D-04 0.02471 0.00645 0.00013 0.00037 52.8 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:26 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4496 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.126 -2.964 0.000 > a2=< 0.000 5.922 0.000 > a3=< 0.000 0.000 8.995 > reciprocal: b1=< 1.226 0.000 0.000 > b2=< 0.613 1.061 0.000 > b3=< 0.000 0.000 0.699 > lattice: a= 5.922 b= 5.922 c= 8.995 alpha= 90.000 beta= 90.000 gamma= 120.035 volume : 273.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61521163 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.613 0.354 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.204 0.354 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.204 0.354 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.409 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.409 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.204 -0.354 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.204 0.354 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.613 0.354 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12387 waves 1032 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4625 waves 385 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:29 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439316566E+02 -0.10418E-06 0.11902E-04 20 -0.3439316572E+02 -0.64813E-07 0.94407E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439316572E+02 ( -0.68786E+01/ion) total orbital energy: -0.2481367874E+01 ( -0.31017E+00/electron) hartree energy : 0.1159249943E+02 ( 0.14491E+01/electron) exc-corr energy : -0.8598873607E+01 ( -0.10749E+01/electron) ion-ion energy : -0.2261377785E+02 ( -0.45228E+01/ion) K.S. kinetic energy : 0.2420066669E+02 ( 0.30251E+01/electron) K.S. V_l energy : -0.1219142448E+02 ( -0.15239E+01/electron) K.S. V_nl energy : -0.1952138826E+01 ( -0.24402E+00/electron) K.S. V_Hart energy : 0.2318499886E+02 ( 0.28981E+01/electron) K.S. V_xc energy : -0.1089335304E+02 ( -0.13617E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7652340778E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.613 0.354 0.175> orbital energies: 0.2998597E-01 ( 0.816eV) occ=1.000 0.1716728E-01 ( 0.467eV) occ=1.000 0.1714168E-01 ( 0.466eV) occ=1.000 -0.1926410E-01 ( -0.524eV) occ=1.000 -0.1128444E+00 ( -3.071eV) occ=1.000 -0.1128888E+00 ( -3.072eV) occ=1.000 -0.5594774E+00 ( -15.224eV) occ=1.000 -0.5594955E+00 ( -15.225eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.204 0.354 0.175> orbital energies: 0.6706414E-01 ( 1.825eV) occ=1.000 0.3954292E-01 ( 1.076eV) occ=1.000 0.1842695E-01 ( 0.501eV) occ=1.000 -0.3967495E-02 ( -0.108eV) occ=1.000 -0.8928429E-01 ( -2.430eV) occ=1.000 -0.1426439E+00 ( -3.882eV) occ=1.000 -0.5562184E+00 ( -15.136eV) occ=1.000 -0.5737847E+00 ( -15.614eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.204 0.354 0.175> orbital energies: 0.6588802E-01 ( 1.793eV) occ=1.000 0.4074153E-01 ( 1.109eV) occ=1.000 0.2173000E-01 ( 0.591eV) occ=1.000 -0.5601311E-02 ( -0.152eV) occ=1.000 -0.9252471E-01 ( -2.518eV) occ=1.000 -0.1401962E+00 ( -3.815eV) occ=1.000 -0.5568328E+00 ( -15.152eV) occ=1.000 -0.5733046E+00 ( -15.601eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.409 0.000 0.175> orbital energies: 0.6579658E-01 ( 1.790eV) occ=1.000 0.4059908E-01 ( 1.105eV) occ=1.000 0.2174875E-01 ( 0.592eV) occ=1.000 -0.5572250E-02 ( -0.152eV) occ=1.000 -0.9249143E-01 ( -2.517eV) occ=1.000 -0.1401690E+00 ( -3.814eV) occ=1.000 -0.5568144E+00 ( -15.152eV) occ=1.000 -0.5732796E+00 ( -15.600eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.7597783E-01 ( 2.067eV) occ=1.000 0.7590031E-01 ( 2.065eV) occ=1.000 0.5523573E-01 ( 1.503eV) occ=1.000 0.5514937E-01 ( 1.501eV) occ=1.000 -0.7035430E-01 ( -1.914eV) occ=1.000 -0.1645644E+00 ( -4.478eV) occ=1.000 -0.5604945E+00 ( -15.252eV) occ=1.000 -0.5906793E+00 ( -16.073eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.409 0.000 -0.175> orbital energies: 0.6706383E-01 ( 1.825eV) occ=1.000 0.3954310E-01 ( 1.076eV) occ=1.000 0.1842586E-01 ( 0.501eV) occ=1.000 -0.3965779E-02 ( -0.108eV) occ=1.000 -0.8928380E-01 ( -2.430eV) occ=1.000 -0.1426447E+00 ( -3.882eV) occ=1.000 -0.5562184E+00 ( -15.136eV) occ=1.000 -0.5737847E+00 ( -15.614eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.204 -0.354 0.175> orbital energies: 0.6716469E-01 ( 1.828eV) occ=1.000 0.3967674E-01 ( 1.080eV) occ=1.000 0.1839312E-01 ( 0.501eV) occ=1.000 -0.3994517E-02 ( -0.109eV) occ=1.000 -0.8927780E-01 ( -2.429eV) occ=1.000 -0.1426977E+00 ( -3.883eV) occ=1.000 -0.5562314E+00 ( -15.136eV) occ=1.000 -0.5738144E+00 ( -15.614eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.204 0.354 -0.175> orbital energies: 0.6579690E-01 ( 1.790eV) occ=1.000 0.4059888E-01 ( 1.105eV) occ=1.000 0.2174888E-01 ( 0.592eV) occ=1.000 -0.5573904E-02 ( -0.152eV) occ=1.000 -0.9248921E-01 ( -2.517eV) occ=1.000 -0.1401700E+00 ( -3.814eV) occ=1.000 -0.5568142E+00 ( -15.152eV) occ=1.000 -0.5732797E+00 ( -15.600eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.613 0.354 -0.175> orbital energies: 0.2998597E-01 ( 0.816eV) occ=1.000 0.1716697E-01 ( 0.467eV) occ=1.000 0.1714198E-01 ( 0.466eV) occ=1.000 -0.1926410E-01 ( -0.524eV) occ=1.000 -0.1128457E+00 ( -3.071eV) occ=1.000 -0.1128876E+00 ( -3.072eV) occ=1.000 -0.5594775E+00 ( -15.224eV) occ=1.000 -0.5594955E+00 ( -15.225eV) occ=1.000 Total BAND energy : -0.3439316572E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268445E+01 main loop : 0.880754E+00 epilogue : 0.401837E+00 total : 0.396704E+01 cputime/step: 0.326205E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104304E+00 0.386310E-02 dot products : 0.288026E+00 0.106676E-01 geodesic : 0.783186E-01 0.290069E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.146120E+00 0.541184E-02 local pseudopotentials : 0.130892E-03 0.484784E-05 non-local pseudopotentials : 0.478604E-01 0.177261E-02 hartree potentials : 0.213051E-02 0.789077E-04 ion-ion interaction : 0.362301E-02 0.134186E-03 structure factors : 0.213551E-02 0.790930E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.966817E-01 0.358081E-02 queue fft : 0.500705E+00 0.185446E-01 queue fft (serial) : 0.143940E+00 0.533112E-02 queue fft (message passing): 0.347795E+00 0.128813E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:30 2012 <<< Line search: step= 0.50 grad=-1.4D-04 hess=-1.4D-05 energy= -34.393166 mode=negative new step= 1.00 predicted energy= -34.393246 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00004931 0.00002528 0.00003003 2 O 8.0000 0.90374933 1.56529015 1.03723554 3 O 8.0000 1.80747026 -0.00121331 3.72120154 4 H 1.0000 0.90372126 1.56515033 1.98214333 5 H 1.0000 1.80733573 -0.00121116 2.77633760 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.711 -1.568 0.000 > a2=< 0.000 3.132 0.000 > a3=< 0.000 0.000 4.758 > a= 3.132 b= 3.132 c= 4.758 alpha= 90.000 beta= 90.000 gamma= 120.039 omega= 40.4 reciprocal lattice vectors in a.u. b1=< 1.226 0.000 0.000 > b2=< 0.614 1.062 0.000 > b3=< 0.000 0.000 0.699 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:30 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4497 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4497 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4497 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.123 -2.963 0.000 > a2=< 0.000 5.918 0.000 > a3=< 0.000 0.000 8.992 > reciprocal: b1=< 1.226 0.000 0.000 > b2=< 0.614 1.062 0.000 > b3=< 0.000 0.000 0.699 > lattice: a= 5.918 b= 5.918 c= 8.992 alpha= 90.000 beta= 90.000 gamma= 120.039 volume : 272.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61499562 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.613 0.354 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.205 0.354 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.204 0.354 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.409 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.409 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.204 -0.354 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.205 0.354 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.613 0.354 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12387 waves 1032 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4625 waves 385 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4621 waves 385 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:33 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439323162E+02 -0.14601E-06 0.11794E-04 20 -0.3439323172E+02 -0.98375E-07 0.14965E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439323172E+02 ( -0.68786E+01/ion) total orbital energy: -0.2475113123E+01 ( -0.30939E+00/electron) hartree energy : 0.1158067775E+02 ( 0.14476E+01/electron) exc-corr energy : -0.8599376473E+01 ( -0.10749E+01/electron) ion-ion energy : -0.2263205926E+02 ( -0.45264E+01/ion) K.S. kinetic energy : 0.2420229021E+02 ( 0.30253E+01/electron) K.S. V_l energy : -0.1218169504E+02 ( -0.15227E+01/electron) K.S. V_nl energy : -0.1952121010E+01 ( -0.24402E+00/electron) K.S. V_Hart energy : 0.2316135550E+02 ( 0.28952E+01/electron) K.S. V_xc energy : -0.1089399488E+02 ( -0.13617E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7711895926E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.613 0.354 0.175> orbital energies: 0.3032728E-01 ( 0.825eV) occ=1.000 0.1750339E-01 ( 0.476eV) occ=1.000 0.1747363E-01 ( 0.475eV) occ=1.000 -0.1891735E-01 ( -0.515eV) occ=1.000 -0.1124909E+00 ( -3.061eV) occ=1.000 -0.1125382E+00 ( -3.062eV) occ=1.000 -0.5590079E+00 ( -15.212eV) occ=1.000 -0.5590277E+00 ( -15.212eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.205 0.354 0.175> orbital energies: 0.6750151E-01 ( 1.837eV) occ=1.000 0.3998674E-01 ( 1.088eV) occ=1.000 0.1877197E-01 ( 0.511eV) occ=1.000 -0.3631919E-02 ( -0.099eV) occ=1.000 -0.8890270E-01 ( -2.419eV) occ=1.000 -0.1423402E+00 ( -3.873eV) occ=1.000 -0.5557423E+00 ( -15.123eV) occ=1.000 -0.5733778E+00 ( -15.603eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.204 0.354 0.175> orbital energies: 0.6632749E-01 ( 1.805eV) occ=1.000 0.4120746E-01 ( 1.121eV) occ=1.000 0.2208098E-01 ( 0.601eV) occ=1.000 -0.5280857E-02 ( -0.144eV) occ=1.000 -0.9215119E-01 ( -2.508eV) occ=1.000 -0.1398866E+00 ( -3.807eV) occ=1.000 -0.5563629E+00 ( -15.140eV) occ=1.000 -0.5728975E+00 ( -15.589eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.409 0.000 0.175> orbital energies: 0.6622645E-01 ( 1.802eV) occ=1.000 0.4104969E-01 ( 1.117eV) occ=1.000 0.2210099E-01 ( 0.601eV) occ=1.000 -0.5250696E-02 ( -0.143eV) occ=1.000 -0.9211262E-01 ( -2.507eV) occ=1.000 -0.1398572E+00 ( -3.806eV) occ=1.000 -0.5563421E+00 ( -15.139eV) occ=1.000 -0.5728699E+00 ( -15.589eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.7646111E-01 ( 2.081eV) occ=1.000 0.7637645E-01 ( 2.078eV) occ=1.000 0.5571208E-01 ( 1.516eV) occ=1.000 0.5561560E-01 ( 1.513eV) occ=1.000 -0.6993626E-01 ( -1.903eV) occ=1.000 -0.1643023E+00 ( -4.471eV) occ=1.000 -0.5600509E+00 ( -15.240eV) occ=1.000 -0.5903448E+00 ( -16.064eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.409 0.000 -0.175> orbital energies: 0.6750133E-01 ( 1.837eV) occ=1.000 0.3998707E-01 ( 1.088eV) occ=1.000 0.1877086E-01 ( 0.511eV) occ=1.000 -0.3630286E-02 ( -0.099eV) occ=1.000 -0.8890218E-01 ( -2.419eV) occ=1.000 -0.1423410E+00 ( -3.873eV) occ=1.000 -0.5557423E+00 ( -15.123eV) occ=1.000 -0.5733779E+00 ( -15.603eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.204 -0.354 0.175> orbital energies: 0.6761198E-01 ( 1.840eV) occ=1.000 0.4013582E-01 ( 1.092eV) occ=1.000 0.1873566E-01 ( 0.510eV) occ=1.000 -0.3660243E-02 ( -0.100eV) occ=1.000 -0.8889692E-01 ( -2.419eV) occ=1.000 -0.1423994E+00 ( -3.875eV) occ=1.000 -0.5557570E+00 ( -15.123eV) occ=1.000 -0.5734107E+00 ( -15.603eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.205 0.354 -0.175> orbital energies: 0.6622666E-01 ( 1.802eV) occ=1.000 0.4104934E-01 ( 1.117eV) occ=1.000 0.2210112E-01 ( 0.601eV) occ=1.000 -0.5252270E-02 ( -0.143eV) occ=1.000 -0.9211040E-01 ( -2.506eV) occ=1.000 -0.1398582E+00 ( -3.806eV) occ=1.000 -0.5563419E+00 ( -15.139eV) occ=1.000 -0.5728700E+00 ( -15.589eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.613 0.354 -0.175> orbital energies: 0.3032728E-01 ( 0.825eV) occ=1.000 0.1750306E-01 ( 0.476eV) occ=1.000 0.1747396E-01 ( 0.475eV) occ=1.000 -0.1891735E-01 ( -0.515eV) occ=1.000 -0.1124921E+00 ( -3.061eV) occ=1.000 -0.1125370E+00 ( -3.062eV) occ=1.000 -0.5590080E+00 ( -15.212eV) occ=1.000 -0.5590277E+00 ( -15.212eV) occ=1.000 Total BAND energy : -0.3439323172E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 -0.00001 ) 2 O ( -0.00001 0.00003 0.00069 ) 3 O ( 0.00002 -0.00002 -0.00067 ) 4 H ( 0.00000 -0.00001 0.00027 ) 5 H ( -0.00001 0.00000 -0.00032 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.105223E-02 |F|/nion = 0.210447E-03 max|Fatom|= 0.693204E-03 ( 0.036eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4497 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4497 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4497 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00786 0.00384 0.00000 ) ( -0.00011 0.00686 0.00000 ) ( 0.00000 -0.00001 0.00459 ) =================================================== |S| = 0.12033E-01 pressure = 0.644E-02 au = 0.189E+01 Mbar = 0.189E+03 GPa = 0.187E+07 atm dE/da = 0.00686 dE/db = 0.00686 dE/dc = 0.00459 dE/dalpha = 0.00003 dE/dbeta = -0.00003 dE/dgamma = -0.02274 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267607E+01 main loop : 0.366603E+01 epilogue : 0.424110E+00 total : 0.676621E+01 cputime/step: 0.141001E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.110279E+00 0.424152E-02 dot products : 0.681616E+00 0.262160E-01 geodesic : 0.767338E-01 0.295130E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.145362E+00 0.559085E-02 local pseudopotentials : 0.222898E-02 0.857298E-04 non-local pseudopotentials : 0.721102E-01 0.277347E-02 hartree potentials : 0.209880E-02 0.807230E-04 ion-ion interaction : 0.192120E-01 0.738923E-03 structure factors : 0.278446E-02 0.107095E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.100122E+00 0.385085E-02 queue fft : 0.483042E+00 0.185785E-01 queue fft (serial) : 0.140197E+00 0.539219E-02 queue fft (message passing): 0.334184E+00 0.128532E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:37 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -34.39323172 -1.4D-04 0.02274 0.00586 0.00248 0.00700 63.5 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4499 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4499 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4499 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.117 -2.960 0.000 > a2=< 0.000 5.911 0.000 > a3=< 0.000 0.000 8.986 > reciprocal: b1=< 1.228 0.000 0.000 > b2=< 0.615 1.063 0.000 > b3=< 0.000 0.000 0.699 > lattice: a= 5.911 b= 5.911 c= 8.986 alpha= 90.000 beta= 90.000 gamma= 120.048 volume : 271.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61459893 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.614 0.354 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.205 0.354 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.204 0.354 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.409 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.409 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.204 -0.354 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.205 0.354 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.614 0.354 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12387 waves 1032 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4623 waves 385 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4625 waves 385 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4623 waves 385 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:40 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439335806E+02 -0.73022E-06 0.73881E-04 20 -0.3439335939E+02 -0.76932E-07 0.53293E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:41 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439335939E+02 ( -0.68787E+01/ion) total orbital energy: -0.2463217413E+01 ( -0.30790E+00/electron) hartree energy : 0.1155822485E+02 ( 0.14448E+01/electron) exc-corr energy : -0.8601005979E+01 ( -0.10751E+01/electron) ion-ion energy : -0.2266700971E+02 ( -0.45334E+01/ion) K.S. kinetic energy : 0.2420844395E+02 ( 0.30261E+01/electron) K.S. V_l energy : -0.1216349690E+02 ( -0.15204E+01/electron) K.S. V_nl energy : -0.1953300610E+01 ( -0.24416E+00/electron) K.S. V_Hart energy : 0.2311644970E+02 ( 0.28896E+01/electron) K.S. V_xc energy : -0.1089609856E+02 ( -0.13620E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.7833821827E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.614 0.354 0.175> orbital energies: 0.3101801E-01 ( 0.844eV) occ=1.000 0.1818052E-01 ( 0.495eV) occ=1.000 0.1814696E-01 ( 0.494eV) occ=1.000 -0.1819028E-01 ( -0.495eV) occ=1.000 -0.1118351E+00 ( -3.043eV) occ=1.000 -0.1118914E+00 ( -3.045eV) occ=1.000 -0.5582052E+00 ( -15.190eV) occ=1.000 -0.5582270E+00 ( -15.190eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.205 0.354 0.175> orbital energies: 0.6839301E-01 ( 1.861eV) occ=1.000 0.4091563E-01 ( 1.113eV) occ=1.000 0.1944709E-01 ( 0.529eV) occ=1.000 -0.2933207E-02 ( -0.080eV) occ=1.000 -0.8819789E-01 ( -2.400eV) occ=1.000 -0.1417894E+00 ( -3.858eV) occ=1.000 -0.5549238E+00 ( -15.100eV) occ=1.000 -0.5726940E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.204 0.354 0.175> orbital energies: 0.6722324E-01 ( 1.829eV) occ=1.000 0.4218266E-01 ( 1.148eV) occ=1.000 0.2279443E-01 ( 0.620eV) occ=1.000 -0.4647803E-02 ( -0.126eV) occ=1.000 -0.9145629E-01 ( -2.489eV) occ=1.000 -0.1393239E+00 ( -3.791eV) occ=1.000 -0.5555567E+00 ( -15.118eV) occ=1.000 -0.5722134E+00 ( -15.571eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.409 0.000 0.175> orbital energies: 0.6710126E-01 ( 1.826eV) occ=1.000 0.4199378E-01 ( 1.143eV) occ=1.000 0.2281672E-01 ( 0.621eV) occ=1.000 -0.4611117E-02 ( -0.125eV) occ=1.000 -0.9141223E-01 ( -2.487eV) occ=1.000 -0.1392877E+00 ( -3.790eV) occ=1.000 -0.5555315E+00 ( -15.117eV) occ=1.000 -0.5721801E+00 ( -15.570eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.7744855E-01 ( 2.107eV) occ=1.000 0.7734676E-01 ( 2.105eV) occ=1.000 0.5670954E-01 ( 1.543eV) occ=1.000 0.5659284E-01 ( 1.540eV) occ=1.000 -0.6918888E-01 ( -1.883eV) occ=1.000 -0.1638366E+00 ( -4.458eV) occ=1.000 -0.5592955E+00 ( -15.219eV) occ=1.000 -0.5897959E+00 ( -16.049eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.409 0.000 -0.175> orbital energies: 0.6839302E-01 ( 1.861eV) occ=1.000 0.4091626E-01 ( 1.113eV) occ=1.000 0.1944587E-01 ( 0.529eV) occ=1.000 -0.2931563E-02 ( -0.080eV) occ=1.000 -0.8819728E-01 ( -2.400eV) occ=1.000 -0.1417904E+00 ( -3.858eV) occ=1.000 -0.5549238E+00 ( -15.100eV) occ=1.000 -0.5726942E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.204 -0.354 0.175> orbital energies: 0.6852497E-01 ( 1.865eV) occ=1.000 0.4109574E-01 ( 1.118eV) occ=1.000 0.1940818E-01 ( 0.528eV) occ=1.000 -0.2968546E-02 ( -0.081eV) occ=1.000 -0.8819393E-01 ( -2.400eV) occ=1.000 -0.1418584E+00 ( -3.860eV) occ=1.000 -0.5549421E+00 ( -15.101eV) occ=1.000 -0.5727335E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.205 0.354 -0.175> orbital energies: 0.6710127E-01 ( 1.826eV) occ=1.000 0.4199313E-01 ( 1.143eV) occ=1.000 0.2281688E-01 ( 0.621eV) occ=1.000 -0.4612699E-02 ( -0.126eV) occ=1.000 -0.9140981E-01 ( -2.487eV) occ=1.000 -0.1392887E+00 ( -3.790eV) occ=1.000 -0.5555312E+00 ( -15.117eV) occ=1.000 -0.5721801E+00 ( -15.570eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.614 0.354 -0.175> orbital energies: 0.3101801E-01 ( 0.844eV) occ=1.000 0.1818016E-01 ( 0.495eV) occ=1.000 0.1814732E-01 ( 0.494eV) occ=1.000 -0.1819028E-01 ( -0.495eV) occ=1.000 -0.1118364E+00 ( -3.043eV) occ=1.000 -0.1118901E+00 ( -3.045eV) occ=1.000 -0.5582053E+00 ( -15.190eV) occ=1.000 -0.5582269E+00 ( -15.190eV) occ=1.000 Total BAND energy : -0.3439335939E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269754E+01 main loop : 0.117959E+01 epilogue : 0.402930E+00 total : 0.428006E+01 cputime/step: 0.327664E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.138506E+00 0.384740E-02 dot products : 0.334245E+00 0.928459E-02 geodesic : 0.112307E+00 0.311964E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.194790E+00 0.541082E-02 local pseudopotentials : 0.131845E-03 0.366237E-05 non-local pseudopotentials : 0.630851E-01 0.175236E-02 hartree potentials : 0.287056E-02 0.797378E-04 ion-ion interaction : 0.366282E-02 0.101745E-03 structure factors : 0.265050E-02 0.736249E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.127539E+00 0.354276E-02 queue fft : 0.668125E+00 0.185590E-01 queue fft (serial) : 0.193475E+00 0.537429E-02 queue fft (message passing): 0.462617E+00 0.128505E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:41 2012 <<< Line search: step= 0.90 grad=-1.5D-04 hess= 7.5D-06 energy= -34.393359 mode=restrict new step= 3.60 predicted energy= -34.393670 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00007587 0.00004544 4.74560826 2 O 8.0000 0.89910427 1.55728099 1.04050112 3 O 8.0000 1.79822889 -0.00225908 3.70496577 4 H 1.0000 0.89921263 1.55706922 1.98465253 5 H 1.0000 1.79807455 -0.00206604 2.76080257 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.697 -1.562 0.000 > a2=< 0.000 3.117 0.000 > a3=< 0.000 0.000 4.746 > a= 3.117 b= 3.117 c= 4.746 alpha= 90.000 beta= 90.000 gamma= 120.072 omega= 39.9 reciprocal lattice vectors in a.u. b1=< 1.233 0.000 0.000 > b2=< 0.618 1.067 0.000 > b3=< 0.000 0.000 0.701 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:41 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4504 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4504 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4504 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.119834E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.116415E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.119834E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.116415E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.097 -2.951 0.000 > a2=< 0.000 5.890 0.000 > a3=< 0.000 0.000 8.968 > reciprocal: b1=< 1.233 0.000 0.000 > b2=< 0.618 1.067 0.000 > b3=< 0.000 0.000 0.701 > lattice: a= 5.890 b= 5.890 c= 8.968 alpha= 90.000 beta= 90.000 gamma= 120.072 volume : 269.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61340100 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.617 0.356 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.356 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.205 0.356 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.411 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.411 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.205 -0.356 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.356 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.617 0.356 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12387 waves 1032 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4623 waves 385 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4625 waves 385 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 383 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4602 waves 383 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4623 waves 385 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439368986E+02 -0.59230E-05 0.67003E-03 20 -0.3439370094E+02 -0.12700E-06 0.43312E-06 30 -0.3439370103E+02 -0.87229E-07 0.74133E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:46 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439370103E+02 ( -0.68787E+01/ion) total orbital energy: -0.2427538499E+01 ( -0.30344E+00/electron) hartree energy : 0.1149067890E+02 ( 0.14363E+01/electron) exc-corr energy : -0.8605835655E+01 ( -0.10757E+01/electron) ion-ion energy : -0.2277197195E+02 ( -0.45544E+01/ion) K.S. kinetic energy : 0.2422623309E+02 ( 0.30283E+01/electron) K.S. V_l energy : -0.1210864074E+02 ( -0.15136E+01/electron) K.S. V_nl energy : -0.1956682091E+01 ( -0.24459E+00/electron) K.S. V_Hart energy : 0.2298135781E+02 ( 0.28727E+01/electron) K.S. V_xc energy : -0.1090232398E+02 ( -0.13628E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8198918058E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.617 0.356 0.175> orbital energies: 0.3308410E-01 ( 0.900eV) occ=1.000 0.2021182E-01 ( 0.550eV) occ=1.000 0.2016399E-01 ( 0.549eV) occ=1.000 -0.1600140E-01 ( -0.435eV) occ=1.000 -0.1098644E+00 ( -2.990eV) occ=1.000 -0.1099494E+00 ( -2.992eV) occ=1.000 -0.5557984E+00 ( -15.124eV) occ=1.000 -0.5558373E+00 ( -15.125eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.356 0.175> orbital energies: 0.7107117E-01 ( 1.934eV) occ=1.000 0.4370603E-01 ( 1.189eV) occ=1.000 0.2146983E-01 ( 0.584eV) occ=1.000 -0.8309494E-03 ( -0.023eV) occ=1.000 -0.8608273E-01 ( -2.342eV) occ=1.000 -0.1401319E+00 ( -3.813eV) occ=1.000 -0.5524727E+00 ( -15.034eV) occ=1.000 -0.5706576E+00 ( -15.529eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.205 0.356 0.175> orbital energies: 0.6991289E-01 ( 1.902eV) occ=1.000 0.4511341E-01 ( 1.228eV) occ=1.000 0.2493939E-01 ( 0.679eV) occ=1.000 -0.2750196E-02 ( -0.075eV) occ=1.000 -0.8937039E-01 ( -2.432eV) occ=1.000 -0.1376306E+00 ( -3.745eV) occ=1.000 -0.5531433E+00 ( -15.052eV) occ=1.000 -0.5701765E+00 ( -15.515eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.411 0.000 0.175> orbital energies: 0.6972698E-01 ( 1.897eV) occ=1.000 0.4483208E-01 ( 1.220eV) occ=1.000 0.2496590E-01 ( 0.679eV) occ=1.000 -0.2693645E-02 ( -0.073eV) occ=1.000 -0.8930882E-01 ( -2.430eV) occ=1.000 -0.1375730E+00 ( -3.744eV) occ=1.000 -0.5531045E+00 ( -15.051eV) occ=1.000 -0.5701255E+00 ( -15.514eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.8041339E-01 ( 2.188eV) occ=1.000 0.8025910E-01 ( 2.184eV) occ=1.000 0.5970680E-01 ( 1.625eV) occ=1.000 0.5952825E-01 ( 1.620eV) occ=1.000 -0.6694740E-01 ( -1.822eV) occ=1.000 -0.1624340E+00 ( -4.420eV) occ=1.000 -0.5570356E+00 ( -15.158eV) occ=1.000 -0.5881702E+00 ( -16.005eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.411 0.000 -0.175> orbital energies: 0.7107178E-01 ( 1.934eV) occ=1.000 0.4370756E-01 ( 1.189eV) occ=1.000 0.2146836E-01 ( 0.584eV) occ=1.000 -0.8292200E-03 ( -0.023eV) occ=1.000 -0.8608186E-01 ( -2.342eV) occ=1.000 -0.1401334E+00 ( -3.813eV) occ=1.000 -0.5524729E+00 ( -15.034eV) occ=1.000 -0.5706580E+00 ( -15.529eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.205 -0.356 0.175> orbital energies: 0.7126760E-01 ( 1.939eV) occ=1.000 0.4397945E-01 ( 1.197eV) occ=1.000 0.2142749E-01 ( 0.583eV) occ=1.000 -0.8883389E-03 ( -0.024eV) occ=1.000 -0.8608647E-01 ( -2.343eV) occ=1.000 -0.1402306E+00 ( -3.816eV) occ=1.000 -0.5525022E+00 ( -15.034eV) occ=1.000 -0.5707172E+00 ( -15.530eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.356 -0.175> orbital energies: 0.6972827E-01 ( 1.897eV) occ=1.000 0.4483155E-01 ( 1.220eV) occ=1.000 0.2496981E-01 ( 0.679eV) occ=1.000 -0.2689838E-02 ( -0.073eV) occ=1.000 -0.8930521E-01 ( -2.430eV) occ=1.000 -0.1375740E+00 ( -3.744eV) occ=1.000 -0.5531042E+00 ( -15.051eV) occ=1.000 -0.5701255E+00 ( -15.514eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.617 0.356 -0.175> orbital energies: 0.3308462E-01 ( 0.900eV) occ=1.000 0.2021158E-01 ( 0.550eV) occ=1.000 0.2016429E-01 ( 0.549eV) occ=1.000 -0.1600182E-01 ( -0.435eV) occ=1.000 -0.1098659E+00 ( -2.990eV) occ=1.000 -0.1099479E+00 ( -2.992eV) occ=1.000 -0.5557985E+00 ( -15.124eV) occ=1.000 -0.5558372E+00 ( -15.125eV) occ=1.000 Total BAND energy : -0.3439370103E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00001 -0.00001 ) 2 O ( -0.00001 0.00004 0.00007 ) 3 O ( 0.00003 -0.00003 -0.00005 ) 4 H ( 0.00000 -0.00001 0.00081 ) 5 H ( -0.00001 0.00001 -0.00078 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.112705E-02 |F|/nion = 0.225411E-03 max|Fatom|= 0.805925E-03 ( 0.041eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4504 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4504 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4504 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00581 0.00275 0.00001 ) ( -0.00018 0.00512 -0.00001 ) ( 0.00001 -0.00001 0.00413 ) =================================================== |S| = 0.91959E-02 pressure = 0.502E-02 au = 0.148E+01 Mbar = 0.148E+03 GPa = 0.146E+07 atm dE/da = 0.00512 dE/db = 0.00512 dE/dc = 0.00413 dE/dalpha = 0.00007 dE/dbeta = -0.00006 dE/dgamma = -0.01623 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268367E+01 main loop : 0.440365E+01 epilogue : 0.406372E+00 total : 0.749369E+01 cputime/step: 0.917427E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.194028E+00 0.404226E-02 dot products : 0.777977E+00 0.162079E-01 geodesic : 0.147801E+00 0.307918E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.263579E+00 0.549124E-02 local pseudopotentials : 0.157070E-02 0.327229E-04 non-local pseudopotentials : 0.110965E+00 0.231176E-02 hartree potentials : 0.384474E-02 0.800987E-04 ion-ion interaction : 0.210073E-01 0.437652E-03 structure factors : 0.416658E-02 0.868036E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175164E+00 0.364926E-02 queue fft : 0.891332E+00 0.185694E-01 queue fft (serial) : 0.257846E+00 0.537178E-02 queue fft (message passing): 0.617356E+00 0.128616E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:49 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -34.39370103 -4.7D-04 0.01623 0.00455 0.01019 0.02817 75.3 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:49 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4505 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4505 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4505 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.115179E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.874097E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.944643E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.865984E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.799074E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.874145E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.949837E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.840354E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.115148E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.091 -2.949 0.000 > a2=< 0.000 5.883 0.000 > a3=< 0.000 0.000 8.962 > reciprocal: b1=< 1.234 0.000 0.000 > b2=< 0.619 1.068 0.000 > b3=< 0.000 0.000 0.701 > lattice: a= 5.884 b= 5.883 c= 8.962 alpha= 90.000 beta= 90.000 gamma= 120.079 volume : 268.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.61309597 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.618 0.356 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.356 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.205 0.356 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.411 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.411 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.205 -0.356 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.356 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.618 0.356 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 1015 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4567 waves 380 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:53 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439287443E+02 -0.58554E-06 0.66040E-04 20 -0.3439287548E+02 -0.96316E-07 0.42987E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:54 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439287548E+02 ( -0.68786E+01/ion) total orbital energy: -0.2415475951E+01 ( -0.30193E+00/electron) hartree energy : 0.1146693392E+02 ( 0.14334E+01/electron) exc-corr energy : -0.8606745169E+01 ( -0.10758E+01/electron) ion-ion energy : -0.2280722696E+02 ( -0.45614E+01/ion) K.S. kinetic energy : 0.2422726691E+02 ( 0.30284E+01/electron) K.S. V_l energy : -0.1208889973E+02 ( -0.15111E+01/electron) K.S. V_nl energy : -0.1955113137E+01 ( -0.24439E+00/electron) K.S. V_Hart energy : 0.2293386783E+02 ( 0.28667E+01/electron) K.S. V_xc energy : -0.1090350651E+02 ( -0.13629E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8311509320E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.618 0.356 0.175> orbital energies: 0.3382530E-01 ( 0.920eV) occ=1.000 0.2092819E-01 ( 0.569eV) occ=1.000 0.2088070E-01 ( 0.568eV) occ=1.000 -0.1526615E-01 ( -0.415eV) occ=1.000 -0.1091610E+00 ( -2.970eV) occ=1.000 -0.1092583E+00 ( -2.973eV) occ=1.000 -0.5550057E+00 ( -15.103eV) occ=1.000 -0.5550435E+00 ( -15.104eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.356 0.175> orbital energies: 0.7200341E-01 ( 1.959eV) occ=1.000 0.4460352E-01 ( 1.214eV) occ=1.000 0.2216165E-01 ( 0.603eV) occ=1.000 -0.1217489E-03 ( -0.003eV) occ=1.000 -0.8536379E-01 ( -2.323eV) occ=1.000 -0.1395555E+00 ( -3.798eV) occ=1.000 -0.5516619E+00 ( -15.012eV) occ=1.000 -0.5699884E+00 ( -15.510eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.205 0.356 0.175> orbital energies: 0.7082457E-01 ( 1.927eV) occ=1.000 0.4609915E-01 ( 1.254eV) occ=1.000 0.2567858E-01 ( 0.699eV) occ=1.000 -0.2122817E-02 ( -0.058eV) occ=1.000 -0.8865367E-01 ( -2.412eV) occ=1.000 -0.1370310E+00 ( -3.729eV) occ=1.000 -0.5523431E+00 ( -15.030eV) occ=1.000 -0.5695070E+00 ( -15.497eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.411 0.000 0.175> orbital energies: 0.7059876E-01 ( 1.921eV) occ=1.000 0.4578441E-01 ( 1.246eV) occ=1.000 0.2570677E-01 ( 0.700eV) occ=1.000 -0.2057349E-02 ( -0.056eV) occ=1.000 -0.8859780E-01 ( -2.411eV) occ=1.000 -0.1369702E+00 ( -3.727eV) occ=1.000 -0.5523014E+00 ( -15.029eV) occ=1.000 -0.5694506E+00 ( -15.496eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.8136008E-01 ( 2.214eV) occ=1.000 0.8118876E-01 ( 2.209eV) occ=1.000 0.6070679E-01 ( 1.652eV) occ=1.000 0.6051108E-01 ( 1.647eV) occ=1.000 -0.6618743E-01 ( -1.801eV) occ=1.000 -0.1619364E+00 ( -4.407eV) occ=1.000 -0.5562832E+00 ( -15.137eV) occ=1.000 -0.5876370E+00 ( -15.991eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.411 0.000 -0.175> orbital energies: 0.7200432E-01 ( 1.959eV) occ=1.000 0.4460545E-01 ( 1.214eV) occ=1.000 0.2216007E-01 ( 0.603eV) occ=1.000 -0.1202216E-03 ( -0.003eV) occ=1.000 -0.8536287E-01 ( -2.323eV) occ=1.000 -0.1395572E+00 ( -3.798eV) occ=1.000 -0.5516621E+00 ( -15.012eV) occ=1.000 -0.5699889E+00 ( -15.510eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.205 -0.356 0.175> orbital energies: 0.7222748E-01 ( 1.965eV) occ=1.000 0.4492210E-01 ( 1.222eV) occ=1.000 0.2212517E-01 ( 0.602eV) occ=1.000 -0.1934586E-03 ( -0.005eV) occ=1.000 -0.8536626E-01 ( -2.323eV) occ=1.000 -0.1396556E+00 ( -3.800eV) occ=1.000 -0.5516946E+00 ( -15.012eV) occ=1.000 -0.5700533E+00 ( -15.512eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.356 -0.175> orbital energies: 0.7059790E-01 ( 1.921eV) occ=1.000 0.4578243E-01 ( 1.246eV) occ=1.000 0.2570698E-01 ( 0.700eV) occ=1.000 -0.2058819E-02 ( -0.056eV) occ=1.000 -0.8859470E-01 ( -2.411eV) occ=1.000 -0.1369712E+00 ( -3.727eV) occ=1.000 -0.5523009E+00 ( -15.029eV) occ=1.000 -0.5694503E+00 ( -15.496eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.618 0.356 -0.175> orbital energies: 0.3382530E-01 ( 0.920eV) occ=1.000 0.2092749E-01 ( 0.569eV) occ=1.000 0.2088140E-01 ( 0.568eV) occ=1.000 -0.1526615E-01 ( -0.415eV) occ=1.000 -0.1091625E+00 ( -2.970eV) occ=1.000 -0.1092568E+00 ( -2.973eV) occ=1.000 -0.5550058E+00 ( -15.103eV) occ=1.000 -0.5550434E+00 ( -15.104eV) occ=1.000 Total BAND energy : -0.3439287548E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.422710E+01 main loop : 0.110951E+01 epilogue : 0.396883E+00 total : 0.573350E+01 cputime/step: 0.326327E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.132610E+00 0.390029E-02 dot products : 0.333077E+00 0.979638E-02 geodesic : 0.101304E+00 0.297952E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.185170E+00 0.544618E-02 local pseudopotentials : 0.130177E-03 0.382872E-05 non-local pseudopotentials : 0.598836E-01 0.176128E-02 hartree potentials : 0.267148E-02 0.785729E-04 ion-ion interaction : 0.358820E-02 0.105535E-03 structure factors : 0.258016E-02 0.758871E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.120017E+00 0.352991E-02 queue fft : 0.630933E+00 0.185569E-01 queue fft (serial) : 0.181214E+00 0.532982E-02 queue fft (message passing): 0.438257E+00 0.128899E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:06:55 2012 <<< Line search: step= 0.90 grad=-1.1D-04 hess= 1.1D-03 energy= -34.392875 mode=bracket new step= 0.05 predicted energy= -34.393704 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00007634 0.00004586 4.74542443 2 O 8.0000 0.89904578 1.55718146 1.04054030 3 O 8.0000 1.79811357 -0.00227245 3.70474387 4 H 1.0000 0.89915620 1.55696673 1.98470156 5 H 1.0000 1.79795749 -0.00207573 2.76057219 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.697 -1.562 0.000 > a2=< 0.000 3.117 0.000 > a3=< 0.000 0.000 4.745 > a= 3.117 b= 3.117 c= 4.745 alpha= 90.000 beta= 90.000 gamma= 120.072 omega= 39.9 reciprocal lattice vectors in a.u. b1=< 1.233 0.000 0.000 > b2=< 0.618 1.067 0.000 > b3=< 0.000 0.000 0.701 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:06:55 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4504 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4504 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4504 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.135145E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.139537E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.135141E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.139541E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.097 -2.951 0.000 > a2=< 0.000 5.890 0.000 > a3=< 0.000 0.000 8.968 > reciprocal: b1=< 1.233 0.000 0.000 > b2=< 0.618 1.067 0.000 > b3=< 0.000 0.000 0.701 > lattice: a= 5.890 b= 5.890 c= 8.968 alpha= 90.000 beta= 90.000 gamma= 120.072 volume : 269.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61338428 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.617 0.356 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.356 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.205 0.356 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.411 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.411 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.205 -0.356 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.356 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.617 0.356 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 1015 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4530 waves 377 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4530 waves 377 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4567 waves 380 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4530 waves 377 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4530 waves 377 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:06:57 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439277120E+02 -0.48011E-06 0.57426E-04 20 -0.3439277186E+02 -0.74622E-07 0.24104E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:06:58 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439277186E+02 ( -0.68786E+01/ion) total orbital energy: -0.2427184271E+01 ( -0.30340E+00/electron) hartree energy : 0.1148809569E+02 ( 0.14360E+01/electron) exc-corr energy : -0.8605510660E+01 ( -0.10757E+01/electron) ion-ion energy : -0.2277390681E+02 ( -0.45548E+01/ion) K.S. kinetic energy : 0.2422279299E+02 ( 0.30278E+01/electron) K.S. V_l energy : -0.1210623916E+02 ( -0.15133E+01/electron) K.S. V_nl energy : -0.1954539902E+01 ( -0.24432E+00/electron) K.S. V_Hart energy : 0.2297619139E+02 ( 0.28720E+01/electron) K.S. V_xc energy : -0.1090192558E+02 ( -0.13627E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8201008227E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.617 0.356 0.175> orbital energies: 0.3316412E-01 ( 0.902eV) occ=1.000 0.2027848E-01 ( 0.552eV) occ=1.000 0.2022974E-01 ( 0.550eV) occ=1.000 -0.1594679E-01 ( -0.434eV) occ=1.000 -0.1098194E+00 ( -2.988eV) occ=1.000 -0.1099064E+00 ( -2.991eV) occ=1.000 -0.5558352E+00 ( -15.125eV) occ=1.000 -0.5558730E+00 ( -15.126eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.356 0.175> orbital energies: 0.7116270E-01 ( 1.936eV) occ=1.000 0.4374512E-01 ( 1.190eV) occ=1.000 0.2150201E-01 ( 0.585eV) occ=1.000 -0.7882742E-03 ( -0.021eV) occ=1.000 -0.8606769E-01 ( -2.342eV) occ=1.000 -0.1401208E+00 ( -3.813eV) occ=1.000 -0.5525127E+00 ( -15.035eV) occ=1.000 -0.5707002E+00 ( -15.530eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.205 0.356 0.175> orbital energies: 0.6997874E-01 ( 1.904eV) occ=1.000 0.4519432E-01 ( 1.230eV) occ=1.000 0.2498862E-01 ( 0.680eV) occ=1.000 -0.2729184E-02 ( -0.074eV) occ=1.000 -0.8935190E-01 ( -2.431eV) occ=1.000 -0.1376077E+00 ( -3.745eV) occ=1.000 -0.5531828E+00 ( -15.053eV) occ=1.000 -0.5702190E+00 ( -15.517eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.411 0.000 0.175> orbital energies: 0.6977532E-01 ( 1.899eV) occ=1.000 0.4491019E-01 ( 1.222eV) occ=1.000 0.2501509E-01 ( 0.681eV) occ=1.000 -0.2673680E-02 ( -0.073eV) occ=1.000 -0.8929537E-01 ( -2.430eV) occ=1.000 -0.1375554E+00 ( -3.743eV) occ=1.000 -0.5531445E+00 ( -15.052eV) occ=1.000 -0.5701681E+00 ( -15.515eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.8043396E-01 ( 2.189eV) occ=1.000 0.8028038E-01 ( 2.185eV) occ=1.000 0.5977948E-01 ( 1.627eV) occ=1.000 0.5960182E-01 ( 1.622eV) occ=1.000 -0.6694829E-01 ( -1.822eV) occ=1.000 -0.1624315E+00 ( -4.420eV) occ=1.000 -0.5570784E+00 ( -15.159eV) occ=1.000 -0.5882182E+00 ( -16.006eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.411 0.000 -0.175> orbital energies: 0.7116332E-01 ( 1.936eV) occ=1.000 0.4374667E-01 ( 1.190eV) occ=1.000 0.2150048E-01 ( 0.585eV) occ=1.000 -0.7866250E-03 ( -0.021eV) occ=1.000 -0.8606682E-01 ( -2.342eV) occ=1.000 -0.1401224E+00 ( -3.813eV) occ=1.000 -0.5525129E+00 ( -15.035eV) occ=1.000 -0.5707006E+00 ( -15.530eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.205 -0.356 0.175> orbital energies: 0.7136597E-01 ( 1.942eV) occ=1.000 0.4403107E-01 ( 1.198eV) occ=1.000 0.2146502E-01 ( 0.584eV) occ=1.000 -0.8489864E-03 ( -0.023eV) occ=1.000 -0.8606686E-01 ( -2.342eV) occ=1.000 -0.1402148E+00 ( -3.815eV) occ=1.000 -0.5525422E+00 ( -15.036eV) occ=1.000 -0.5707593E+00 ( -15.531eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.356 -0.175> orbital energies: 0.6977473E-01 ( 1.899eV) occ=1.000 0.4490860E-01 ( 1.222eV) occ=1.000 0.2501529E-01 ( 0.681eV) occ=1.000 -0.2675266E-02 ( -0.073eV) occ=1.000 -0.8929236E-01 ( -2.430eV) occ=1.000 -0.1375565E+00 ( -3.743eV) occ=1.000 -0.5531440E+00 ( -15.052eV) occ=1.000 -0.5701679E+00 ( -15.515eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.617 0.356 -0.175> orbital energies: 0.3316412E-01 ( 0.902eV) occ=1.000 0.2027789E-01 ( 0.552eV) occ=1.000 0.2023033E-01 ( 0.550eV) occ=1.000 -0.1594679E-01 ( -0.434eV) occ=1.000 -0.1098209E+00 ( -2.988eV) occ=1.000 -0.1099049E+00 ( -2.991eV) occ=1.000 -0.5558352E+00 ( -15.125eV) occ=1.000 -0.5558729E+00 ( -15.126eV) occ=1.000 Total BAND energy : -0.3439277186E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00001 -0.00001 ) 2 O ( -0.00002 0.00005 0.00004 ) 3 O ( 0.00003 -0.00004 -0.00002 ) 4 H ( 0.00001 -0.00001 0.00090 ) 5 H ( -0.00001 0.00001 -0.00088 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.125975E-02 |F|/nion = 0.251951E-03 max|Fatom|= 0.898642E-03 ( 0.046eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4504 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4504 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4504 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00618 0.00296 0.00001 ) ( -0.00016 0.00542 -0.00001 ) ( 0.00001 -0.00001 0.00418 ) =================================================== |S| = 0.96842E-02 pressure = 0.526E-02 au = 0.155E+01 Mbar = 0.155E+03 GPa = 0.153E+07 atm dE/da = 0.00542 dE/db = 0.00542 dE/dc = 0.00418 dE/dalpha = 0.00007 dE/dbeta = -0.00006 dE/dgamma = -0.01743 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268882E+01 main loop : 0.388313E+01 epilogue : 0.401715E+00 total : 0.697367E+01 cputime/step: 0.121348E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.132414E+00 0.413794E-02 dot products : 0.717338E+00 0.224168E-01 geodesic : 0.946093E-01 0.295654E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.178026E+00 0.556332E-02 local pseudopotentials : 0.213981E-02 0.668690E-04 non-local pseudopotentials : 0.821099E-01 0.256594E-02 hartree potentials : 0.260806E-02 0.815019E-04 ion-ion interaction : 0.192139E-01 0.600435E-03 structure factors : 0.318881E-02 0.996505E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.120442E+00 0.376381E-02 queue fft : 0.595518E+00 0.186099E-01 queue fft (serial) : 0.172078E+00 0.537744E-02 queue fft (message passing): 0.412621E+00 0.128944E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:02 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -34.39277186 9.3D-04 0.01743 0.00492 0.00013 0.00036 88.1 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4506 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4506 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4506 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.092 -2.949 0.000 > a2=< 0.000 5.884 0.000 > a3=< 0.000 0.000 8.963 > reciprocal: b1=< 1.234 0.000 0.000 > b2=< 0.618 1.068 0.000 > b3=< 0.000 0.000 0.701 > lattice: a= 5.884 b= 5.884 c= 8.963 alpha= 90.000 beta= 90.000 gamma= 120.078 volume : 268.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61307587 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.617 0.356 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.356 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.205 0.356 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.411 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.411 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.205 -0.356 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.356 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.617 0.356 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 1015 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4567 waves 380 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:04 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439286511E+02 -0.55536E-06 0.58220E-04 20 -0.3439286591E+02 -0.97653E-07 0.33863E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:05 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439286591E+02 ( -0.68786E+01/ion) total orbital energy: -0.2415864381E+01 ( -0.30198E+00/electron) hartree energy : 0.1146659035E+02 ( 0.14333E+01/electron) exc-corr energy : -0.8606149533E+01 ( -0.10758E+01/electron) ion-ion energy : -0.2280699846E+02 ( -0.45614E+01/ion) K.S. kinetic energy : 0.2422480662E+02 ( 0.30281E+01/electron) K.S. V_l energy : -0.1208843918E+02 ( -0.15111E+01/electron) K.S. V_nl energy : -0.1954372563E+01 ( -0.24430E+00/electron) K.S. V_Hart energy : 0.2293318071E+02 ( 0.28666E+01/electron) K.S. V_xc energy : -0.1090273681E+02 ( -0.13628E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8307054316E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.617 0.356 0.175> orbital energies: 0.3376321E-01 ( 0.919eV) occ=1.000 0.2086843E-01 ( 0.568eV) occ=1.000 0.2083068E-01 ( 0.567eV) occ=1.000 -0.1530927E-01 ( -0.417eV) occ=1.000 -0.1091667E+00 ( -2.971eV) occ=1.000 -0.1092733E+00 ( -2.974eV) occ=1.000 -0.5549733E+00 ( -15.102eV) occ=1.000 -0.5550165E+00 ( -15.103eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.356 0.175> orbital energies: 0.7193172E-01 ( 1.957eV) occ=1.000 0.4454676E-01 ( 1.212eV) occ=1.000 0.2210559E-01 ( 0.602eV) occ=1.000 -0.1694038E-03 ( -0.005eV) occ=1.000 -0.8538606E-01 ( -2.323eV) occ=1.000 -0.1395569E+00 ( -3.798eV) occ=1.000 -0.5516333E+00 ( -15.011eV) occ=1.000 -0.5699546E+00 ( -15.509eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.205 0.356 0.175> orbital energies: 0.7075654E-01 ( 1.925eV) occ=1.000 0.4604011E-01 ( 1.253eV) occ=1.000 0.2561984E-01 ( 0.697eV) occ=1.000 -0.2179127E-02 ( -0.059eV) occ=1.000 -0.8866507E-01 ( -2.413eV) occ=1.000 -0.1370361E+00 ( -3.729eV) occ=1.000 -0.5523130E+00 ( -15.029eV) occ=1.000 -0.5694740E+00 ( -15.496eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.411 0.000 0.175> orbital energies: 0.7052808E-01 ( 1.919eV) occ=1.000 0.4572637E-01 ( 1.244eV) occ=1.000 0.2564730E-01 ( 0.698eV) occ=1.000 -0.2102506E-02 ( -0.057eV) occ=1.000 -0.8862438E-01 ( -2.412eV) occ=1.000 -0.1369680E+00 ( -3.727eV) occ=1.000 -0.5522728E+00 ( -15.028eV) occ=1.000 -0.5694167E+00 ( -15.495eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.8128787E-01 ( 2.212eV) occ=1.000 0.8111087E-01 ( 2.207eV) occ=1.000 0.6064578E-01 ( 1.650eV) occ=1.000 0.6045190E-01 ( 1.645eV) occ=1.000 -0.6621891E-01 ( -1.802eV) occ=1.000 -0.1619319E+00 ( -4.406eV) occ=1.000 -0.5562532E+00 ( -15.137eV) occ=1.000 -0.5875981E+00 ( -15.989eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.411 0.000 -0.175> orbital energies: 0.7193240E-01 ( 1.957eV) occ=1.000 0.4454836E-01 ( 1.212eV) occ=1.000 0.2210408E-01 ( 0.601eV) occ=1.000 -0.1678361E-03 ( -0.005eV) occ=1.000 -0.8538517E-01 ( -2.323eV) occ=1.000 -0.1395584E+00 ( -3.798eV) occ=1.000 -0.5516335E+00 ( -15.011eV) occ=1.000 -0.5699550E+00 ( -15.509eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.205 -0.356 0.175> orbital energies: 0.7215807E-01 ( 1.964eV) occ=1.000 0.4486417E-01 ( 1.221eV) occ=1.000 0.2207653E-01 ( 0.601eV) occ=1.000 -0.2529011E-03 ( -0.007eV) occ=1.000 -0.8539129E-01 ( -2.324eV) occ=1.000 -0.1396521E+00 ( -3.800eV) occ=1.000 -0.5516657E+00 ( -15.012eV) occ=1.000 -0.5700191E+00 ( -15.511eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.356 -0.175> orbital energies: 0.7052744E-01 ( 1.919eV) occ=1.000 0.4572473E-01 ( 1.244eV) occ=1.000 0.2564749E-01 ( 0.698eV) occ=1.000 -0.2104013E-02 ( -0.057eV) occ=1.000 -0.8862140E-01 ( -2.412eV) occ=1.000 -0.1369690E+00 ( -3.727eV) occ=1.000 -0.5522723E+00 ( -15.028eV) occ=1.000 -0.5694165E+00 ( -15.495eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.617 0.356 -0.175> orbital energies: 0.3376321E-01 ( 0.919eV) occ=1.000 0.2086760E-01 ( 0.568eV) occ=1.000 0.2083151E-01 ( 0.567eV) occ=1.000 -0.1530927E-01 ( -0.417eV) occ=1.000 -0.1091681E+00 ( -2.971eV) occ=1.000 -0.1092719E+00 ( -2.973eV) occ=1.000 -0.5549734E+00 ( -15.102eV) occ=1.000 -0.5550164E+00 ( -15.103eV) occ=1.000 Total BAND energy : -0.3439286591E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268415E+01 main loop : 0.104494E+01 epilogue : 0.400151E+00 total : 0.412924E+01 cputime/step: 0.326544E-01 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.124186E+00 0.388080E-02 dot products : 0.315222E+00 0.985070E-02 geodesic : 0.946958E-01 0.295924E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.174003E+00 0.543760E-02 local pseudopotentials : 0.128984E-03 0.403076E-05 non-local pseudopotentials : 0.567458E-01 0.177331E-02 hartree potentials : 0.253606E-02 0.792518E-04 ion-ion interaction : 0.361109E-02 0.112846E-03 structure factors : 0.247931E-02 0.774786E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.113784E+00 0.355574E-02 queue fft : 0.594220E+00 0.185694E-01 queue fft (serial) : 0.170436E+00 0.532613E-02 queue fft (message passing): 0.412886E+00 0.129027E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:06 2012 <<< Line search: step= 0.50 grad=-1.8D-04 hess=-9.9D-06 energy= -34.392866 mode=negative new step= 1.00 predicted energy= -34.392965 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00008934 0.00006071 4.74020479 2 O 8.0000 0.89709176 1.55413780 1.04221400 3 O 8.0000 1.79450786 -0.00285435 3.69786119 4 H 1.0000 0.89742636 1.55375665 1.98750368 5 H 1.0000 1.79428341 -0.00231449 2.75253805 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.692 -1.559 0.000 > a2=< 0.000 3.111 0.000 > a3=< 0.000 0.000 4.740 > a= 3.111 b= 3.111 c= 4.740 alpha= 90.000 beta= 90.000 gamma= 120.085 omega= 39.7 reciprocal lattice vectors in a.u. b1=< 1.235 0.000 0.000 > b2=< 0.619 1.069 0.000 > b3=< 0.000 0.000 0.701 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:06 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4507 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4507 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4507 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.087 -2.947 0.000 > a2=< 0.000 5.878 0.000 > a3=< 0.000 0.000 8.958 > reciprocal: b1=< 1.235 0.000 0.000 > b2=< 0.619 1.069 0.000 > b3=< 0.000 0.000 0.701 > lattice: a= 5.878 b= 5.878 c= 8.958 alpha= 90.000 beta= 90.000 gamma= 120.085 volume : 267.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61276666 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.618 0.356 0.175> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.356 0.175> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.205 0.356 0.175> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.412 0.000 0.175> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.175> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.412 0.000 -0.175> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.205 -0.356 0.175> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.356 -0.175> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.618 0.356 -0.175> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 1015 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4567 waves 380 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439294672E+02 -0.66624E-06 0.58088E-04 20 -0.3439294799E+02 -0.75368E-07 0.60814E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439294799E+02 ( -0.68786E+01/ion) total orbital energy: -0.2404768005E+01 ( -0.30060E+00/electron) hartree energy : 0.1144486459E+02 ( 0.14306E+01/electron) exc-corr energy : -0.8606724990E+01 ( -0.10758E+01/electron) ion-ion energy : -0.2284007019E+02 ( -0.45680E+01/ion) K.S. kinetic energy : 0.2422659351E+02 ( 0.30283E+01/electron) K.S. V_l energy : -0.1207045317E+02 ( -0.15088E+01/electron) K.S. V_nl energy : -0.1954220153E+01 ( -0.24428E+00/electron) K.S. V_Hart energy : 0.2288972919E+02 ( 0.28612E+01/electron) K.S. V_xc energy : -0.1090347979E+02 ( -0.13629E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8413993179E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.618 0.356 0.175> orbital energies: 0.3435086E-01 ( 0.935eV) occ=1.000 0.2144589E-01 ( 0.584eV) occ=1.000 0.2141694E-01 ( 0.583eV) occ=1.000 -0.1468814E-01 ( -0.400eV) occ=1.000 -0.1085302E+00 ( -2.953eV) occ=1.000 -0.1086574E+00 ( -2.957eV) occ=1.000 -0.5541248E+00 ( -15.079eV) occ=1.000 -0.5541732E+00 ( -15.080eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.356 0.175> orbital energies: 0.7268823E-01 ( 1.978eV) occ=1.000 0.4533809E-01 ( 1.234eV) occ=1.000 0.2269693E-01 ( 0.618eV) occ=1.000 0.4356371E-03 ( 0.012eV) occ=1.000 -0.8471959E-01 ( -2.305eV) occ=1.000 -0.1390101E+00 ( -3.783eV) occ=1.000 -0.5507670E+00 ( -14.987eV) occ=1.000 -0.5692228E+00 ( -15.489eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.205 0.356 0.175> orbital energies: 0.7152216E-01 ( 1.946eV) occ=1.000 0.4687089E-01 ( 1.275eV) occ=1.000 0.2623843E-01 ( 0.714eV) occ=1.000 -0.1643218E-02 ( -0.045eV) occ=1.000 -0.8799391E-01 ( -2.394eV) occ=1.000 -0.1364821E+00 ( -3.714eV) occ=1.000 -0.5514564E+00 ( -15.006eV) occ=1.000 -0.5687428E+00 ( -15.476eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.412 0.000 0.175> orbital energies: 0.7127058E-01 ( 1.939eV) occ=1.000 0.4653020E-01 ( 1.266eV) occ=1.000 0.2626760E-01 ( 0.715eV) occ=1.000 -0.1545157E-02 ( -0.042eV) occ=1.000 -0.8796874E-01 ( -2.394eV) occ=1.000 -0.1363976E+00 ( -3.712eV) occ=1.000 -0.5514142E+00 ( -15.005eV) occ=1.000 -0.5686791E+00 ( -15.475eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.175> orbital energies: 0.8212913E-01 ( 2.235eV) occ=1.000 0.8192835E-01 ( 2.229eV) occ=1.000 0.6149744E-01 ( 1.673eV) occ=1.000 0.6128680E-01 ( 1.668eV) occ=1.000 -0.6550301E-01 ( -1.782eV) occ=1.000 -0.1614501E+00 ( -4.393eV) occ=1.000 -0.5554416E+00 ( -15.114eV) occ=1.000 -0.5869927E+00 ( -15.973eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.412 0.000 -0.175> orbital energies: 0.7268897E-01 ( 1.978eV) occ=1.000 0.4533974E-01 ( 1.234eV) occ=1.000 0.2269543E-01 ( 0.618eV) occ=1.000 0.4371257E-03 ( 0.012eV) occ=1.000 -0.8471867E-01 ( -2.305eV) occ=1.000 -0.1390117E+00 ( -3.783eV) occ=1.000 -0.5507671E+00 ( -14.987eV) occ=1.000 -0.5692233E+00 ( -15.489eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.205 -0.356 0.175> orbital energies: 0.7293787E-01 ( 1.985eV) occ=1.000 0.4568237E-01 ( 1.243eV) occ=1.000 0.2267514E-01 ( 0.617eV) occ=1.000 0.3291462E-03 ( 0.009eV) occ=1.000 -0.8473121E-01 ( -2.306eV) occ=1.000 -0.1391070E+00 ( -3.785eV) occ=1.000 -0.5508026E+00 ( -14.988eV) occ=1.000 -0.5692929E+00 ( -15.491eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.356 -0.175> orbital energies: 0.7126988E-01 ( 1.939eV) occ=1.000 0.4652852E-01 ( 1.266eV) occ=1.000 0.2626778E-01 ( 0.715eV) occ=1.000 -0.1546587E-02 ( -0.042eV) occ=1.000 -0.8796580E-01 ( -2.394eV) occ=1.000 -0.1363987E+00 ( -3.712eV) occ=1.000 -0.5514137E+00 ( -15.005eV) occ=1.000 -0.5686789E+00 ( -15.475eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.618 0.356 -0.175> orbital energies: 0.3435085E-01 ( 0.935eV) occ=1.000 0.2144470E-01 ( 0.584eV) occ=1.000 0.2141813E-01 ( 0.583eV) occ=1.000 -0.1468814E-01 ( -0.400eV) occ=1.000 -0.1085316E+00 ( -2.953eV) occ=1.000 -0.1086561E+00 ( -2.957eV) occ=1.000 -0.5541249E+00 ( -15.079eV) occ=1.000 -0.5541731E+00 ( -15.080eV) occ=1.000 Total BAND energy : -0.3439294799E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 -0.00002 0.00000 ) 2 O ( 0.00001 0.00002 0.00105 ) 3 O ( 0.00002 0.00000 -0.00105 ) 4 H ( 0.00000 -0.00001 -0.00024 ) 5 H ( -0.00001 0.00001 0.00029 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.152730E-02 |F|/nion = 0.305461E-03 max|Fatom|= 0.104752E-02 ( 0.054eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4507 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4507 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4507 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00526 0.00248 0.00001 ) ( -0.00019 0.00465 -0.00001 ) ( 0.00001 -0.00001 0.00458 ) =================================================== |S| = 0.87464E-02 pressure = 0.483E-02 au = 0.142E+01 Mbar = 0.142E+03 GPa = 0.140E+07 atm dE/da = 0.00465 dE/db = 0.00465 dE/dc = 0.00458 dE/dalpha = 0.00006 dE/dbeta = -0.00006 dE/dgamma = -0.01456 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267017E+01 main loop : 0.410103E+01 epilogue : 0.403200E+00 total : 0.717440E+01 cputime/step: 0.113918E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.149321E+00 0.414781E-02 dot products : 0.715140E+00 0.198650E-01 geodesic : 0.108056E+00 0.300155E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.200092E+00 0.555811E-02 local pseudopotentials : 0.156808E-02 0.435577E-04 non-local pseudopotentials : 0.895803E-01 0.248834E-02 hartree potentials : 0.287533E-02 0.798702E-04 ion-ion interaction : 0.191331E-01 0.531475E-03 structure factors : 0.344202E-02 0.956117E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.134779E+00 0.374386E-02 queue fft : 0.669047E+00 0.185846E-01 queue fft (serial) : 0.192077E+00 0.533548E-02 queue fft (message passing): 0.464811E+00 0.129114E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:13 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -34.39294799 -1.8D-04 0.01456 0.00470 0.00408 0.01116 99.4 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:13 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4509 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4509 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4509 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.077 -2.943 0.000 > a2=< 0.000 5.868 0.000 > a3=< 0.000 0.000 8.947 > reciprocal: b1=< 1.238 0.000 0.000 > b2=< 0.621 1.071 0.000 > b3=< 0.000 0.000 0.702 > lattice: a= 5.868 b= 5.868 c= 8.947 alpha= 90.000 beta= 90.000 gamma= 120.096 volume : 266.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61232435 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.619 0.357 0.176> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.357 0.176> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.206 0.357 0.176> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.413 0.000 0.176> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.176> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.413 0.000 -0.176> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.206 -0.357 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.357 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.619 0.357 -0.176> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 1015 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4567 waves 380 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4531 waves 377 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4517 waves 376 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:16 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439306301E+02 -0.20988E-05 0.23110E-03 20 -0.3439306692E+02 -0.46220E-07 0.17464E-06 30 -0.3439306695E+02 -0.31802E-07 0.25453E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:17 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439306695E+02 ( -0.68786E+01/ion) total orbital energy: -0.2386198056E+01 ( -0.29827E+00/electron) hartree energy : 0.1140895372E+02 ( 0.14261E+01/electron) exc-corr energy : -0.8608949215E+01 ( -0.10761E+01/electron) ion-ion energy : -0.2289532251E+02 ( -0.45791E+01/ion) K.S. kinetic energy : 0.2423472497E+02 ( 0.30293E+01/electron) K.S. V_l energy : -0.1204119967E+02 ( -0.15051E+01/electron) K.S. V_nl energy : -0.1955780523E+01 ( -0.24447E+00/electron) K.S. V_Hart energy : 0.2281790743E+02 ( 0.28522E+01/electron) K.S. V_xc energy : -0.1090635654E+02 ( -0.13633E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8605128817E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.619 0.357 0.176> orbital energies: 0.3542552E-01 ( 0.964eV) occ=1.000 0.2250132E-01 ( 0.612eV) occ=1.000 0.2247621E-01 ( 0.612eV) occ=1.000 -0.1354381E-01 ( -0.369eV) occ=1.000 -0.1074969E+00 ( -2.925eV) occ=1.000 -0.1076526E+00 ( -2.929eV) occ=1.000 -0.5528735E+00 ( -15.045eV) occ=1.000 -0.5529246E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.357 0.176> orbital energies: 0.7406216E-01 ( 2.015eV) occ=1.000 0.4678174E-01 ( 1.273eV) occ=1.000 0.2374327E-01 ( 0.646eV) occ=1.000 0.1545862E-02 ( 0.042eV) occ=1.000 -0.8362837E-01 ( -2.276eV) occ=1.000 -0.1381362E+00 ( -3.759eV) occ=1.000 -0.5494753E+00 ( -14.952eV) occ=1.000 -0.5681691E+00 ( -15.461eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.206 0.357 0.176> orbital energies: 0.7291133E-01 ( 1.984eV) occ=1.000 0.4839020E-01 ( 1.317eV) occ=1.000 0.2736731E-01 ( 0.745eV) occ=1.000 -0.6793228E-03 ( -0.018eV) occ=1.000 -0.8689884E-01 ( -2.365eV) occ=1.000 -0.1355911E+00 ( -3.690eV) occ=1.000 -0.5501832E+00 ( -14.971eV) occ=1.000 -0.5676897E+00 ( -15.448eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.413 0.000 0.176> orbital energies: 0.7262344E-01 ( 1.976eV) occ=1.000 0.4800228E-01 ( 1.306eV) occ=1.000 0.2739737E-01 ( 0.746eV) occ=1.000 -0.5563273E-03 ( -0.015eV) occ=1.000 -0.8688897E-01 ( -2.364eV) occ=1.000 -0.1354838E+00 ( -3.687eV) occ=1.000 -0.5501359E+00 ( -14.970eV) occ=1.000 -0.5676153E+00 ( -15.446eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.176> orbital energies: 0.8364944E-01 ( 2.276eV) occ=1.000 0.8341266E-01 ( 2.270eV) occ=1.000 0.6305167E-01 ( 1.716eV) occ=1.000 0.6281087E-01 ( 1.709eV) occ=1.000 -0.6435122E-01 ( -1.751eV) occ=1.000 -0.1606916E+00 ( -4.373eV) occ=1.000 -0.5542399E+00 ( -15.082eV) occ=1.000 -0.5861503E+00 ( -15.950eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.413 0.000 -0.176> orbital energies: 0.7406910E-01 ( 2.016eV) occ=1.000 0.4679048E-01 ( 1.273eV) occ=1.000 0.2374515E-01 ( 0.646eV) occ=1.000 0.1550071E-02 ( 0.042eV) occ=1.000 -0.8362728E-01 ( -2.276eV) occ=1.000 -0.1381377E+00 ( -3.759eV) occ=1.000 -0.5494756E+00 ( -14.952eV) occ=1.000 -0.5681697E+00 ( -15.461eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.206 -0.357 0.176> orbital energies: 0.7435583E-01 ( 2.023eV) occ=1.000 0.4717600E-01 ( 1.284eV) occ=1.000 0.2373220E-01 ( 0.646eV) occ=1.000 0.1412010E-02 ( 0.038eV) occ=1.000 -0.8364949E-01 ( -2.276eV) occ=1.000 -0.1382397E+00 ( -3.762eV) occ=1.000 -0.5495169E+00 ( -14.953eV) occ=1.000 -0.5682492E+00 ( -15.463eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.357 -0.176> orbital energies: 0.7261722E-01 ( 1.976eV) occ=1.000 0.4799724E-01 ( 1.306eV) occ=1.000 0.2739777E-01 ( 0.746eV) occ=1.000 -0.5555806E-03 ( -0.015eV) occ=1.000 -0.8688617E-01 ( -2.364eV) occ=1.000 -0.1354847E+00 ( -3.687eV) occ=1.000 -0.5501355E+00 ( -14.970eV) occ=1.000 -0.5676150E+00 ( -15.446eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.619 0.357 -0.176> orbital energies: 0.3542551E-01 ( 0.964eV) occ=1.000 0.2249976E-01 ( 0.612eV) occ=1.000 0.2247777E-01 ( 0.612eV) occ=1.000 -0.1354381E-01 ( -0.369eV) occ=1.000 -0.1074982E+00 ( -2.925eV) occ=1.000 -0.1076513E+00 ( -2.929eV) occ=1.000 -0.5528736E+00 ( -15.045eV) occ=1.000 -0.5529246E+00 ( -15.046eV) occ=1.000 Total BAND energy : -0.3439306695E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269004E+01 main loop : 0.156389E+01 epilogue : 0.403821E+00 total : 0.465775E+01 cputime/step: 0.325811E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.183135E+00 0.381530E-02 dot products : 0.384996E+00 0.802076E-02 geodesic : 0.142709E+00 0.297309E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.259889E+00 0.541436E-02 local pseudopotentials : 0.127077E-03 0.264744E-05 non-local pseudopotentials : 0.852716E-01 0.177649E-02 hartree potentials : 0.381613E-02 0.795027E-04 ion-ion interaction : 0.544906E-02 0.113522E-03 structure factors : 0.428223E-02 0.892131E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.167590E+00 0.349147E-02 queue fft : 0.890362E+00 0.185492E-01 queue fft (serial) : 0.253651E+00 0.528440E-02 queue fft (message passing): 0.620583E+00 0.129288E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:18 2012 <<< Line search: step= 0.90 grad=-1.7D-04 hess= 4.2D-05 energy= -34.393067 mode=downhill new step= 2.04 predicted energy= -34.393121 -------- Step 8 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00012340 0.00007910 0.00002776 2 O 8.0000 0.89318627 1.54778917 1.04599571 3 O 8.0000 1.78706147 -0.00387959 3.68168579 4 H 1.0000 0.89384556 1.54715965 1.99079639 5 H 1.0000 1.78673236 -0.00283358 2.73693379 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.680 -1.554 0.000 > a2=< 0.000 3.099 0.000 > a3=< 0.000 0.000 4.728 > a= 3.099 b= 3.099 c= 4.728 alpha= 90.000 beta= 90.000 gamma= 120.111 omega= 39.3 reciprocal lattice vectors in a.u. b1=< 1.240 0.000 0.000 > b2=< 0.622 1.073 0.000 > b3=< 0.000 0.000 0.703 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:18 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4511 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4511 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4511 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.233012E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.117317E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.227615E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.233010E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.114537E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.227600E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.065 -2.938 0.000 > a2=< 0.000 5.855 0.000 > a3=< 0.000 0.000 8.934 > reciprocal: b1=< 1.240 0.000 0.000 > b2=< 0.622 1.073 0.000 > b3=< 0.000 0.000 0.703 > lattice: a= 5.855 b= 5.855 c= 8.934 alpha= 90.000 beta= 90.000 gamma= 120.111 volume : 265.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61176087 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.621 0.358 0.176> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.358 0.176> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.206 0.358 0.176> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.413 0.000 0.176> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.176> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.413 0.000 -0.176> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.206 -0.358 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.358 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.621 0.358 -0.176> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 1015 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4519 waves 376 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4529 waves 377 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4529 waves 377 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4567 waves 380 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4529 waves 377 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4527 waves 377 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4529 waves 377 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4519 waves 376 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439319792E+02 -0.33032E-05 0.37118E-03 20 -0.3439320390E+02 -0.68680E-07 0.26707E-06 30 -0.3439320395E+02 -0.47323E-07 0.39182E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:22 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439320395E+02 ( -0.68786E+01/ion) total orbital energy: -0.2362328234E+01 ( -0.29529E+00/electron) hartree energy : 0.1136382627E+02 ( 0.14205E+01/electron) exc-corr energy : -0.8611829658E+01 ( -0.10765E+01/electron) ion-ion energy : -0.2296529915E+02 ( -0.45931E+01/ion) K.S. kinetic energy : 0.2424537980E+02 ( 0.30307E+01/electron) K.S. V_l energy : -0.1200435791E+02 ( -0.15005E+01/electron) K.S. V_nl energy : -0.1957832962E+01 ( -0.24473E+00/electron) K.S. V_Hart energy : 0.2272765254E+02 ( 0.28410E+01/electron) K.S. V_xc energy : -0.1091007936E+02 ( -0.13638E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8845469588E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.621 0.358 0.176> orbital energies: 0.3680212E-01 ( 1.001eV) occ=1.000 0.2386191E-01 ( 0.649eV) occ=1.000 0.2382920E-01 ( 0.648eV) occ=1.000 -0.1208316E-01 ( -0.329eV) occ=1.000 -0.1061689E+00 ( -2.889eV) occ=1.000 -0.1063636E+00 ( -2.894eV) occ=1.000 -0.5512619E+00 ( -15.001eV) occ=1.000 -0.5513215E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.358 0.176> orbital energies: 0.7583181E-01 ( 2.064eV) occ=1.000 0.4863429E-01 ( 1.323eV) occ=1.000 0.2509611E-01 ( 0.683eV) occ=1.000 0.2980695E-02 ( 0.081eV) occ=1.000 -0.8222258E-01 ( -2.237eV) occ=1.000 -0.1370076E+00 ( -3.728eV) occ=1.000 -0.5478117E+00 ( -14.907eV) occ=1.000 -0.5668166E+00 ( -15.424eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.206 0.358 0.176> orbital energies: 0.7468860E-01 ( 2.032eV) occ=1.000 0.5033168E-01 ( 1.370eV) occ=1.000 0.2881877E-01 ( 0.784eV) occ=1.000 0.5548904E-03 ( 0.015eV) occ=1.000 -0.8548755E-01 ( -2.326eV) occ=1.000 -0.1344411E+00 ( -3.658eV) occ=1.000 -0.5485433E+00 ( -14.927eV) occ=1.000 -0.5663383E+00 ( -15.411eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.413 0.000 0.176> orbital energies: 0.7436264E-01 ( 2.024eV) occ=1.000 0.4988885E-01 ( 1.358eV) occ=1.000 0.2885739E-01 ( 0.785eV) occ=1.000 0.7144337E-03 ( 0.019eV) occ=1.000 -0.8549508E-01 ( -2.326eV) occ=1.000 -0.1343045E+00 ( -3.655eV) occ=1.000 -0.5484894E+00 ( -14.925eV) occ=1.000 -0.5662501E+00 ( -15.409eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.176> orbital energies: 0.8560362E-01 ( 2.329eV) occ=1.000 0.8532045E-01 ( 2.322eV) occ=1.000 0.6504671E-01 ( 1.770eV) occ=1.000 0.6476672E-01 ( 1.762eV) occ=1.000 -0.6286671E-01 ( -1.711eV) occ=1.000 -0.1597111E+00 ( -4.346eV) occ=1.000 -0.5526914E+00 ( -15.040eV) occ=1.000 -0.5850716E+00 ( -15.921eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.413 0.000 -0.176> orbital energies: 0.7583752E-01 ( 2.064eV) occ=1.000 0.4864156E-01 ( 1.324eV) occ=1.000 0.2509519E-01 ( 0.683eV) occ=1.000 0.2982051E-02 ( 0.081eV) occ=1.000 -0.8222160E-01 ( -2.237eV) occ=1.000 -0.1370091E+00 ( -3.728eV) occ=1.000 -0.5478119E+00 ( -14.907eV) occ=1.000 -0.5668172E+00 ( -15.424eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.206 -0.358 0.176> orbital energies: 0.7617335E-01 ( 2.073eV) occ=1.000 0.4908625E-01 ( 1.336eV) occ=1.000 0.2508999E-01 ( 0.683eV) occ=1.000 0.2801634E-02 ( 0.076eV) occ=1.000 -0.8225652E-01 ( -2.238eV) occ=1.000 -0.1371198E+00 ( -3.731eV) occ=1.000 -0.5478609E+00 ( -14.908eV) occ=1.000 -0.5669098E+00 ( -15.427eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.358 -0.176> orbital energies: 0.7435811E-01 ( 2.023eV) occ=1.000 0.4988480E-01 ( 1.357eV) occ=1.000 0.2886028E-01 ( 0.785eV) occ=1.000 0.7182420E-03 ( 0.020eV) occ=1.000 -0.8549231E-01 ( -2.326eV) occ=1.000 -0.1343052E+00 ( -3.655eV) occ=1.000 -0.5484891E+00 ( -14.925eV) occ=1.000 -0.5662499E+00 ( -15.409eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.621 0.358 -0.176> orbital energies: 0.3680161E-01 ( 1.001eV) occ=1.000 0.2386103E-01 ( 0.649eV) occ=1.000 0.2383008E-01 ( 0.648eV) occ=1.000 -0.1208276E-01 ( -0.329eV) occ=1.000 -0.1061699E+00 ( -2.889eV) occ=1.000 -0.1063626E+00 ( -2.894eV) occ=1.000 -0.5512620E+00 ( -15.001eV) occ=1.000 -0.5513214E+00 ( -15.002eV) occ=1.000 Total BAND energy : -0.3439320395E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00003 -0.00002 -0.00002 ) 2 O ( 0.00001 0.00004 0.00024 ) 3 O ( 0.00003 0.00000 -0.00022 ) 4 H ( 0.00000 0.00000 0.00003 ) 5 H ( 0.00000 0.00000 -0.00008 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.344945E-03 |F|/nion = 0.689889E-04 max|Fatom|= 0.247808E-03 ( 0.013eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4511 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4511 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4511 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00359 0.00159 0.00001 ) ( -0.00025 0.00323 -0.00001 ) ( 0.00001 -0.00001 0.00429 ) =================================================== |S| = 0.66536E-02 pressure = 0.370E-02 au = 0.109E+01 Mbar = 0.109E+03 GPa = 0.107E+07 atm dE/da = 0.00322 dE/db = 0.00323 dE/dc = 0.00429 dE/dalpha = 0.00007 dE/dbeta = -0.00007 dE/dgamma = -0.00929 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.304028E+01 main loop : 0.440680E+01 epilogue : 0.402262E+00 total : 0.784934E+01 cputime/step: 0.918084E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.194248E+00 0.404684E-02 dot products : 0.778352E+00 0.162157E-01 geodesic : 0.142765E+00 0.297426E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.264130E+00 0.550272E-02 local pseudopotentials : 0.156283E-02 0.325590E-04 non-local pseudopotentials : 0.112070E+00 0.233479E-02 hartree potentials : 0.384855E-02 0.801782E-04 ion-ion interaction : 0.214057E-01 0.445952E-03 structure factors : 0.420949E-02 0.876977E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175645E+00 0.365928E-02 queue fft : 0.892350E+00 0.185906E-01 queue fft (serial) : 0.255350E+00 0.531979E-02 queue fft (message passing): 0.620615E+00 0.129295E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:25 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -34.39320395 -2.6D-04 0.00929 0.00253 0.00880 0.02368 112.0 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:25 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4513 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.879184E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.823224E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.846331E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.808641E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.109897E-04 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.802159E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.831305E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.804041E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.879438E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.057 -2.934 0.000 > a2=< 0.000 5.847 0.000 > a3=< 0.000 0.000 8.923 > reciprocal: b1=< 1.242 0.000 0.000 > b2=< 0.623 1.075 0.000 > b3=< 0.000 0.000 0.704 > lattice: a= 5.847 b= 5.847 c= 8.923 alpha= 90.000 beta= 90.000 gamma= 120.120 volume : 263.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.61151476 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.358 0.176> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.358 0.176> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.206 0.358 0.176> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.414 0.000 0.176> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.176> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.414 0.000 -0.176> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.206 -0.358 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.358 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.358 -0.176> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12011 waves 1000 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4437 waves 369 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4484 waves 373 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4437 waves 369 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:28 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439245461E+02 -0.11743E-05 0.14046E-03 20 -0.3439245672E+02 -0.79230E-07 0.91834E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:29 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439245672E+02 ( -0.68785E+01/ion) total orbital energy: -0.2345266147E+01 ( -0.29316E+00/electron) hartree energy : 0.1133243474E+02 ( 0.14166E+01/electron) exc-corr energy : -0.8613671263E+01 ( -0.10767E+01/electron) ion-ion energy : -0.2301355178E+02 ( -0.46027E+01/ion) K.S. kinetic energy : 0.2425015351E+02 ( 0.30313E+01/electron) K.S. V_l energy : -0.1197843956E+02 ( -0.14973E+01/electron) K.S. V_nl energy : -0.1957275894E+01 ( -0.24466E+00/electron) K.S. V_Hart energy : 0.2266486948E+02 ( 0.28331E+01/electron) K.S. V_xc energy : -0.1091246721E+02 ( -0.13641E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9003296354E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.358 0.176> orbital energies: 0.3785472E-01 ( 1.030eV) occ=1.000 0.2488501E-01 ( 0.677eV) occ=1.000 0.2483693E-01 ( 0.676eV) occ=1.000 -0.1105442E-01 ( -0.301eV) occ=1.000 -0.1052085E+00 ( -2.863eV) occ=1.000 -0.1054325E+00 ( -2.869eV) occ=1.000 -0.5501683E+00 ( -14.971eV) occ=1.000 -0.5502361E+00 ( -14.973eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.358 0.176> orbital energies: 0.7713738E-01 ( 2.099eV) occ=1.000 0.4993931E-01 ( 1.359eV) occ=1.000 0.2608809E-01 ( 0.710eV) occ=1.000 0.4012783E-02 ( 0.109eV) occ=1.000 -0.8119154E-01 ( -2.209eV) occ=1.000 -0.1361912E+00 ( -3.706eV) occ=1.000 -0.5466799E+00 ( -14.876eV) occ=1.000 -0.5659081E+00 ( -15.399eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.206 0.358 0.176> orbital energies: 0.7599359E-01 ( 2.068eV) occ=1.000 0.5170397E-01 ( 1.407eV) occ=1.000 0.2990046E-01 ( 0.814eV) occ=1.000 0.1462228E-02 ( 0.040eV) occ=1.000 -0.8446475E-01 ( -2.298eV) occ=1.000 -0.1336086E+00 ( -3.636eV) occ=1.000 -0.5474268E+00 ( -14.896eV) occ=1.000 -0.5654309E+00 ( -15.386eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.414 0.000 0.176> orbital energies: 0.7564055E-01 ( 2.058eV) occ=1.000 0.5120269E-01 ( 1.393eV) occ=1.000 0.2993234E-01 ( 0.815eV) occ=1.000 0.1650583E-02 ( 0.045eV) occ=1.000 -0.8448672E-01 ( -2.299eV) occ=1.000 -0.1334501E+00 ( -3.631eV) occ=1.000 -0.5473692E+00 ( -14.895eV) occ=1.000 -0.5653330E+00 ( -15.384eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.176> orbital energies: 0.8703739E-01 ( 2.368eV) occ=1.000 0.8669601E-01 ( 2.359eV) occ=1.000 0.6646458E-01 ( 1.809eV) occ=1.000 0.6614350E-01 ( 1.800eV) occ=1.000 -0.6171784E-01 ( -1.679eV) occ=1.000 -0.1589626E+00 ( -4.326eV) occ=1.000 -0.5516331E+00 ( -15.011eV) occ=1.000 -0.5843514E+00 ( -15.901eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.414 0.000 -0.176> orbital energies: 0.7713880E-01 ( 2.099eV) occ=1.000 0.4994170E-01 ( 1.359eV) occ=1.000 0.2608673E-01 ( 0.710eV) occ=1.000 0.4013552E-02 ( 0.109eV) occ=1.000 -0.8119053E-01 ( -2.209eV) occ=1.000 -0.1361929E+00 ( -3.706eV) occ=1.000 -0.5466800E+00 ( -14.876eV) occ=1.000 -0.5659087E+00 ( -15.399eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.206 -0.358 0.176> orbital energies: 0.7751846E-01 ( 2.109eV) occ=1.000 0.5041817E-01 ( 1.372eV) occ=1.000 0.2609550E-01 ( 0.710eV) occ=1.000 0.3814778E-02 ( 0.104eV) occ=1.000 -0.8123962E-01 ( -2.211eV) occ=1.000 -0.1363086E+00 ( -3.709eV) occ=1.000 -0.5467339E+00 ( -14.878eV) occ=1.000 -0.5660100E+00 ( -15.402eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.358 -0.176> orbital energies: 0.7563917E-01 ( 2.058eV) occ=1.000 0.5120025E-01 ( 1.393eV) occ=1.000 0.2993251E-01 ( 0.815eV) occ=1.000 0.1649848E-02 ( 0.045eV) occ=1.000 -0.8448415E-01 ( -2.299eV) occ=1.000 -0.1334508E+00 ( -3.631eV) occ=1.000 -0.5473687E+00 ( -14.895eV) occ=1.000 -0.5653326E+00 ( -15.384eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.358 -0.176> orbital energies: 0.3785472E-01 ( 1.030eV) occ=1.000 0.2488381E-01 ( 0.677eV) occ=1.000 0.2483814E-01 ( 0.676eV) occ=1.000 -0.1105442E-01 ( -0.301eV) occ=1.000 -0.1052097E+00 ( -2.863eV) occ=1.000 -0.1054313E+00 ( -2.869eV) occ=1.000 -0.5501684E+00 ( -14.971eV) occ=1.000 -0.5502360E+00 ( -14.973eV) occ=1.000 Total BAND energy : -0.3439245672E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.270436E+01 main loop : 0.123822E+01 epilogue : 0.404241E+00 total : 0.434682E+01 cputime/step: 0.325847E-01 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.145470E+00 0.382817E-02 dot products : 0.347928E+00 0.915601E-02 geodesic : 0.117424E+00 0.309012E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.206127E+00 0.542439E-02 local pseudopotentials : 0.126123E-03 0.331904E-05 non-local pseudopotentials : 0.655234E-01 0.172430E-02 hartree potentials : 0.302958E-02 0.797259E-04 ion-ion interaction : 0.359893E-02 0.947086E-04 structure factors : 0.279855E-02 0.736461E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.133664E+00 0.351746E-02 queue fft : 0.702590E+00 0.184892E-01 queue fft (serial) : 0.200285E+00 0.527066E-02 queue fft (message passing): 0.489452E+00 0.128803E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:30 2012 <<< Line search: step= 0.90 grad=-1.2D-04 hess= 1.1D-03 energy= -34.392457 mode=bracket new step= 0.06 predicted energy= -34.393207 -------- Step 9 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00012427 0.00007980 0.00002552 2 O 8.0000 0.89309521 1.54764217 1.04604878 3 O 8.0000 1.78688868 -0.00390323 3.68127879 4 H 1.0000 0.89376146 1.54700480 1.99083826 5 H 1.0000 1.78655530 -0.00284536 2.73653509 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.680 -1.554 0.000 > a2=< 0.000 3.098 0.000 > a3=< 0.000 0.000 4.727 > a= 3.098 b= 3.098 c= 4.727 alpha= 90.000 beta= 90.000 gamma= 120.111 omega= 39.3 reciprocal lattice vectors in a.u. b1=< 1.241 0.000 0.000 > b2=< 0.622 1.073 0.000 > b3=< 0.000 0.000 0.703 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:30 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4512 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4512 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4512 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.487792E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.115640E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.116083E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.115635E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.116089E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.487795E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.065 -2.937 0.000 > a2=< 0.000 5.855 0.000 > a3=< 0.000 0.000 8.933 > reciprocal: b1=< 1.241 0.000 0.000 > b2=< 0.622 1.073 0.000 > b3=< 0.000 0.000 0.703 > lattice: a= 5.855 b= 5.855 c= 8.933 alpha= 90.000 beta= 90.000 gamma= 120.111 volume : 264.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.61174560 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.621 0.358 0.176> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.358 0.176> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.206 0.358 0.176> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.414 0.000 0.176> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.176> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.414 0.000 -0.176> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.206 -0.358 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.358 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.621 0.358 -0.176> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12011 waves 1000 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4433 waves 369 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4484 waves 373 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4433 waves 369 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:32 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439234036E+02 -0.10097E-05 0.12122E-03 20 -0.3439234190E+02 -0.70687E-07 0.64272E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439234190E+02 ( -0.68785E+01/ion) total orbital energy: -0.2361540017E+01 ( -0.29519E+00/electron) hartree energy : 0.1136070439E+02 ( 0.14201E+01/electron) exc-corr energy : -0.8611607576E+01 ( -0.10765E+01/electron) ion-ion energy : -0.2296829738E+02 ( -0.45937E+01/ion) K.S. kinetic energy : 0.2424244727E+02 ( 0.30303E+01/electron) K.S. V_l energy : -0.1200165138E+02 ( -0.15002E+01/electron) K.S. V_nl energy : -0.1955896714E+01 ( -0.24449E+00/electron) K.S. V_Hart energy : 0.2272140877E+02 ( 0.28402E+01/electron) K.S. V_xc energy : -0.1090980746E+02 ( -0.13637E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8852022068E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.621 0.358 0.176> orbital energies: 0.3690053E-01 ( 1.004eV) occ=1.000 0.2394648E-01 ( 0.652eV) occ=1.000 0.2390242E-01 ( 0.650eV) occ=1.000 -0.1201061E-01 ( -0.327eV) occ=1.000 -0.1061183E+00 ( -2.888eV) occ=1.000 -0.1063170E+00 ( -2.893eV) occ=1.000 -0.5512688E+00 ( -15.001eV) occ=1.000 -0.5513290E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.358 0.176> orbital energies: 0.7593675E-01 ( 2.066eV) occ=1.000 0.4872615E-01 ( 1.326eV) occ=1.000 0.2513843E-01 ( 0.684eV) occ=1.000 0.3044787E-02 ( 0.083eV) occ=1.000 -0.8216610E-01 ( -2.236eV) occ=1.000 -0.1369704E+00 ( -3.727eV) occ=1.000 -0.5478191E+00 ( -14.907eV) occ=1.000 -0.5668326E+00 ( -15.424eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.206 0.358 0.176> orbital energies: 0.7478315E-01 ( 2.035eV) occ=1.000 0.5042964E-01 ( 1.372eV) occ=1.000 0.2889231E-01 ( 0.786eV) occ=1.000 0.6077909E-03 ( 0.017eV) occ=1.000 -0.8544469E-01 ( -2.325eV) occ=1.000 -0.1344017E+00 ( -3.657eV) occ=1.000 -0.5485511E+00 ( -14.927eV) occ=1.000 -0.5663548E+00 ( -15.411eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.414 0.000 0.176> orbital energies: 0.7446317E-01 ( 2.026eV) occ=1.000 0.4996840E-01 ( 1.360eV) occ=1.000 0.2892199E-01 ( 0.787eV) occ=1.000 0.7702680E-03 ( 0.021eV) occ=1.000 -0.8544863E-01 ( -2.325eV) occ=1.000 -0.1342633E+00 ( -3.654eV) occ=1.000 -0.5484971E+00 ( -14.925eV) occ=1.000 -0.5662658E+00 ( -15.409eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.176> orbital energies: 0.8572168E-01 ( 2.333eV) occ=1.000 0.8541169E-01 ( 2.324eV) occ=1.000 0.6515396E-01 ( 1.773eV) occ=1.000 0.6485806E-01 ( 1.765eV) occ=1.000 -0.6278315E-01 ( -1.708eV) occ=1.000 -0.1596576E+00 ( -4.345eV) occ=1.000 -0.5527030E+00 ( -15.040eV) occ=1.000 -0.5850924E+00 ( -15.921eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.414 0.000 -0.176> orbital energies: 0.7593782E-01 ( 2.066eV) occ=1.000 0.4872808E-01 ( 1.326eV) occ=1.000 0.2513710E-01 ( 0.684eV) occ=1.000 0.3045744E-02 ( 0.083eV) occ=1.000 -0.8216513E-01 ( -2.236eV) occ=1.000 -0.1369720E+00 ( -3.727eV) occ=1.000 -0.5478192E+00 ( -14.907eV) occ=1.000 -0.5668331E+00 ( -15.424eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.206 -0.358 0.176> orbital energies: 0.7628410E-01 ( 2.076eV) occ=1.000 0.4916479E-01 ( 1.338eV) occ=1.000 0.2513759E-01 ( 0.684eV) occ=1.000 0.2874980E-02 ( 0.078eV) occ=1.000 -0.8220761E-01 ( -2.237eV) occ=1.000 -0.1370842E+00 ( -3.730eV) occ=1.000 -0.5478686E+00 ( -14.908eV) occ=1.000 -0.5669263E+00 ( -15.427eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.358 -0.176> orbital energies: 0.7446213E-01 ( 2.026eV) occ=1.000 0.4996642E-01 ( 1.360eV) occ=1.000 0.2892215E-01 ( 0.787eV) occ=1.000 0.7693524E-03 ( 0.021eV) occ=1.000 -0.8544610E-01 ( -2.325eV) occ=1.000 -0.1342641E+00 ( -3.654eV) occ=1.000 -0.5484966E+00 ( -14.925eV) occ=1.000 -0.5662655E+00 ( -15.409eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.621 0.358 -0.176> orbital energies: 0.3690053E-01 ( 1.004eV) occ=1.000 0.2394500E-01 ( 0.652eV) occ=1.000 0.2390390E-01 ( 0.650eV) occ=1.000 -0.1201061E-01 ( -0.327eV) occ=1.000 -0.1061195E+00 ( -2.888eV) occ=1.000 -0.1063158E+00 ( -2.893eV) occ=1.000 -0.5512689E+00 ( -15.001eV) occ=1.000 -0.5513290E+00 ( -15.003eV) occ=1.000 Total BAND energy : -0.3439234190E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00003 -0.00002 -0.00001 ) 2 O ( -0.00001 0.00008 0.00019 ) 3 O ( 0.00005 -0.00004 -0.00017 ) 4 H ( 0.00001 0.00000 0.00012 ) 5 H ( 0.00000 0.00001 -0.00017 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.346674E-03 |F|/nion = 0.693349E-04 max|Fatom|= 0.208241E-03 ( 0.011eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4512 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4512 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4512 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00390 0.00176 0.00001 ) ( -0.00023 0.00348 -0.00001 ) ( 0.00001 -0.00001 0.00434 ) =================================================== |S| = 0.70257E-02 pressure = 0.391E-02 au = 0.115E+01 Mbar = 0.115E+03 GPa = 0.114E+07 atm dE/da = 0.00349 dE/db = 0.00348 dE/dc = 0.00434 dE/dalpha = 0.00007 dE/dbeta = -0.00006 dE/dgamma = -0.01030 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268169E+01 main loop : 0.403613E+01 epilogue : 0.403823E+00 total : 0.712164E+01 cputime/step: 0.112115E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.148015E+00 0.411152E-02 dot products : 0.730608E+00 0.202947E-01 geodesic : 0.110455E+00 0.306818E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.199740E+00 0.554832E-02 local pseudopotentials : 0.156116E-02 0.433657E-04 non-local pseudopotentials : 0.867968E-01 0.241102E-02 hartree potentials : 0.288391E-02 0.801086E-04 ion-ion interaction : 0.193100E-01 0.536389E-03 structure factors : 0.330159E-02 0.917108E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.133378E+00 0.370495E-02 queue fft : 0.664705E+00 0.184640E-01 queue fft (serial) : 0.190084E+00 0.528011E-02 queue fft (message passing): 0.462676E+00 0.128521E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:37 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -34.39234190 8.6D-04 0.01030 0.00275 0.00022 0.00066 123.5 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4513 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.058 -2.934 0.000 > a2=< 0.000 5.847 0.000 > a3=< 0.000 0.000 8.925 > reciprocal: b1=< 1.242 0.000 0.000 > b2=< 0.623 1.075 0.000 > b3=< 0.000 0.000 0.704 > lattice: a= 5.847 b= 5.847 c= 8.925 alpha= 90.000 beta= 90.000 gamma= 120.120 volume : 264.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61145145 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.358 0.176> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.358 0.176> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.206 0.358 0.176> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.414 0.000 0.176> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.176> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.414 0.000 -0.176> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.206 -0.358 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.358 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.358 -0.176> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12011 waves 1000 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4437 waves 369 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4484 waves 373 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4437 waves 369 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:40 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439243851E+02 -0.96774E-06 0.10571E-03 20 -0.3439244008E+02 -0.79438E-07 0.71772E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:41 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439244008E+02 ( -0.68785E+01/ion) total orbital energy: -0.2346246543E+01 ( -0.29328E+00/electron) hartree energy : 0.1133367735E+02 ( 0.14167E+01/electron) exc-corr energy : -0.8613115548E+01 ( -0.10766E+01/electron) ion-ion energy : -0.2301114702E+02 ( -0.46022E+01/ion) K.S. kinetic energy : 0.2424785811E+02 ( 0.30310E+01/electron) K.S. V_l energy : -0.1197930673E+02 ( -0.14974E+01/electron) K.S. V_nl energy : -0.1956540910E+01 ( -0.24457E+00/electron) K.S. V_Hart energy : 0.2266735471E+02 ( 0.28334E+01/electron) K.S. V_xc energy : -0.1091174638E+02 ( -0.13640E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8991471761E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.358 0.176> orbital energies: 0.3776201E-01 ( 1.028eV) occ=1.000 0.2481475E-01 ( 0.675eV) occ=1.000 0.2473299E-01 ( 0.673eV) occ=1.000 -0.1113351E-01 ( -0.303eV) occ=1.000 -0.1052304E+00 ( -2.863eV) occ=1.000 -0.1055010E+00 ( -2.871eV) occ=1.000 -0.5501787E+00 ( -14.971eV) occ=1.000 -0.5502552E+00 ( -14.973eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.358 0.176> orbital energies: 0.7702591E-01 ( 2.096eV) occ=1.000 0.4984189E-01 ( 1.356eV) occ=1.000 0.2599546E-01 ( 0.707eV) occ=1.000 0.3942052E-02 ( 0.107eV) occ=1.000 -0.8124458E-01 ( -2.211eV) occ=1.000 -0.1362302E+00 ( -3.707eV) occ=1.000 -0.5467012E+00 ( -14.877eV) occ=1.000 -0.5659108E+00 ( -15.399eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.206 0.358 0.176> orbital energies: 0.7589962E-01 ( 2.065eV) occ=1.000 0.5160419E-01 ( 1.404eV) occ=1.000 0.2980494E-01 ( 0.811eV) occ=1.000 0.1355393E-02 ( 0.037eV) occ=1.000 -0.8448205E-01 ( -2.299eV) occ=1.000 -0.1336638E+00 ( -3.637eV) occ=1.000 -0.5474427E+00 ( -14.897eV) occ=1.000 -0.5654379E+00 ( -15.386eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.414 0.000 0.176> orbital energies: 0.7553089E-01 ( 2.055eV) occ=1.000 0.5110232E-01 ( 1.391eV) occ=1.000 0.2983787E-01 ( 0.812eV) occ=1.000 0.1589962E-02 ( 0.043eV) occ=1.000 -0.8455917E-01 ( -2.301eV) occ=1.000 -0.1334779E+00 ( -3.632eV) occ=1.000 -0.5473911E+00 ( -14.895eV) occ=1.000 -0.5653348E+00 ( -15.384eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.176> orbital energies: 0.8694028E-01 ( 2.366eV) occ=1.000 0.8656934E-01 ( 2.356eV) occ=1.000 0.6635866E-01 ( 1.806eV) occ=1.000 0.6604061E-01 ( 1.797eV) occ=1.000 -0.6178260E-01 ( -1.681eV) occ=1.000 -0.1589941E+00 ( -4.326eV) occ=1.000 -0.5516534E+00 ( -15.011eV) occ=1.000 -0.5843445E+00 ( -15.901eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.414 0.000 -0.176> orbital energies: 0.7702686E-01 ( 2.096eV) occ=1.000 0.4984331E-01 ( 1.356eV) occ=1.000 0.2599466E-01 ( 0.707eV) occ=1.000 0.3942243E-02 ( 0.107eV) occ=1.000 -0.8124373E-01 ( -2.211eV) occ=1.000 -0.1362313E+00 ( -3.707eV) occ=1.000 -0.5467012E+00 ( -14.877eV) occ=1.000 -0.5659113E+00 ( -15.399eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.206 -0.358 0.176> orbital energies: 0.7742149E-01 ( 2.107eV) occ=1.000 0.5032102E-01 ( 1.369eV) occ=1.000 0.2602745E-01 ( 0.708eV) occ=1.000 0.3694374E-02 ( 0.101eV) occ=1.000 -0.8129991E-01 ( -2.212eV) occ=1.000 -0.1363335E+00 ( -3.710eV) occ=1.000 -0.5467537E+00 ( -14.878eV) occ=1.000 -0.5660138E+00 ( -15.402eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.358 -0.176> orbital energies: 0.7552996E-01 ( 2.055eV) occ=1.000 0.5110089E-01 ( 1.391eV) occ=1.000 0.2983797E-01 ( 0.812eV) occ=1.000 0.1589770E-02 ( 0.043eV) occ=1.000 -0.8455780E-01 ( -2.301eV) occ=1.000 -0.1334783E+00 ( -3.632eV) occ=1.000 -0.5473909E+00 ( -14.895eV) occ=1.000 -0.5653345E+00 ( -15.384eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.358 -0.176> orbital energies: 0.3776201E-01 ( 1.028eV) occ=1.000 0.2481454E-01 ( 0.675eV) occ=1.000 0.2473321E-01 ( 0.673eV) occ=1.000 -0.1113351E-01 ( -0.303eV) occ=1.000 -0.1052312E+00 ( -2.864eV) occ=1.000 -0.1055002E+00 ( -2.871eV) occ=1.000 -0.5501787E+00 ( -14.971eV) occ=1.000 -0.5502551E+00 ( -14.973eV) occ=1.000 Total BAND energy : -0.3439244008E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267595E+01 main loop : 0.117390E+01 epilogue : 0.402438E+00 total : 0.425229E+01 cputime/step: 0.326084E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.138095E+00 0.383597E-02 dot products : 0.320734E+00 0.890928E-02 geodesic : 0.110819E+00 0.307829E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.195398E+00 0.542773E-02 local pseudopotentials : 0.126123E-03 0.350343E-05 non-local pseudopotentials : 0.614190E-01 0.170608E-02 hartree potentials : 0.286341E-02 0.795391E-04 ion-ion interaction : 0.371718E-02 0.103255E-03 structure factors : 0.263286E-02 0.731349E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.127840E+00 0.355112E-02 queue fft : 0.665894E+00 0.184971E-01 queue fft (serial) : 0.190243E+00 0.528452E-02 queue fft (message passing): 0.463562E+00 0.128767E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:41 2012 <<< Line search: step= 0.50 grad=-1.9D-04 hess=-2.2D-05 energy= -34.392440 mode=negative new step= 1.00 predicted energy= -34.392549 -------- Step 10 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00014317 0.00009861 0.00002102 2 O 8.0000 0.89022517 1.54405027 1.04776947 3 O 8.0000 1.78232125 -0.00511815 3.67082065 4 H 1.0000 0.89144127 1.54271730 1.99301972 5 H 1.0000 1.78162343 -0.00313295 2.72561453 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.673 -1.551 0.000 > a2=< 0.000 3.090 0.000 > a3=< 0.000 0.000 4.719 > a= 3.090 b= 3.090 c= 4.719 alpha= 90.000 beta= 90.000 gamma= 120.128 omega= 39.0 reciprocal lattice vectors in a.u. b1=< 1.244 0.000 0.000 > b2=< 0.624 1.076 0.000 > b3=< 0.000 0.000 0.705 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:41 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4514 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4514 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4514 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.051 -2.931 0.000 > a2=< 0.000 5.840 0.000 > a3=< 0.000 0.000 8.917 > reciprocal: b1=< 1.244 0.000 0.000 > b2=< 0.624 1.076 0.000 > b3=< 0.000 0.000 0.705 > lattice: a= 5.840 b= 5.840 c= 8.917 alpha= 90.000 beta= 90.000 gamma= 120.128 volume : 263.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61115638 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.359 0.176> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.359 0.176> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.359 0.176> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.176> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.176> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.176> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.359 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.359 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.359 -0.176> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12011 waves 1000 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4437 waves 369 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4484 waves 373 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4462 waves 371 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4437 waves 369 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439252074E+02 -0.10751E-05 0.10576E-03 20 -0.3439252281E+02 -0.83148E-07 0.96819E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439252281E+02 ( -0.68785E+01/ion) total orbital energy: -0.2331189881E+01 ( -0.29140E+00/electron) hartree energy : 0.1130639568E+02 ( 0.14133E+01/electron) exc-corr energy : -0.8614548248E+01 ( -0.10768E+01/electron) ion-ion energy : -0.2305398470E+02 ( -0.46108E+01/ion) K.S. kinetic energy : 0.2425290490E+02 ( 0.30316E+01/electron) K.S. V_l energy : -0.1195672206E+02 ( -0.14946E+01/electron) K.S. V_nl energy : -0.1957136648E+01 ( -0.24464E+00/electron) K.S. V_Hart energy : 0.2261279136E+02 ( 0.28266E+01/electron) K.S. V_xc energy : -0.1091359569E+02 ( -0.13642E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9131537251E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.359 0.176> orbital energies: 0.3861726E-01 ( 1.051eV) occ=1.000 0.2568247E-01 ( 0.699eV) occ=1.000 0.2554519E-01 ( 0.695eV) occ=1.000 -0.1026836E-01 ( -0.279eV) occ=1.000 -0.1043542E+00 ( -2.840eV) occ=1.000 -0.1046991E+00 ( -2.849eV) occ=1.000 -0.5491046E+00 ( -14.942eV) occ=1.000 -0.5491976E+00 ( -14.945eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.359 0.176> orbital energies: 0.7809971E-01 ( 2.125eV) occ=1.000 0.5094044E-01 ( 1.386eV) occ=1.000 0.2683839E-01 ( 0.730eV) occ=1.000 0.4825694E-02 ( 0.131eV) occ=1.000 -0.8033984E-01 ( -2.186eV) occ=1.000 -0.1355057E+00 ( -3.687eV) occ=1.000 -0.5455994E+00 ( -14.847eV) occ=1.000 -0.5650070E+00 ( -15.375eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.359 0.176> orbital energies: 0.7700180E-01 ( 2.095eV) occ=1.000 0.5276328E-01 ( 1.436eV) occ=1.000 0.3070416E-01 ( 0.836eV) occ=1.000 0.2089221E-02 ( 0.057eV) occ=1.000 -0.8353460E-01 ( -2.273eV) occ=1.000 -0.1329407E+00 ( -3.618eV) occ=1.000 -0.5463504E+00 ( -14.867eV) occ=1.000 -0.5645390E+00 ( -15.362eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.176> orbital energies: 0.7658329E-01 ( 2.084eV) occ=1.000 0.5221901E-01 ( 1.421eV) occ=1.000 0.3073970E-01 ( 0.836eV) occ=1.000 0.2394830E-02 ( 0.065eV) occ=1.000 -0.8368590E-01 ( -2.277eV) occ=1.000 -0.1327078E+00 ( -3.611eV) occ=1.000 -0.5463012E+00 ( -14.866eV) occ=1.000 -0.5644219E+00 ( -15.359eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.176> orbital energies: 0.8814399E-01 ( 2.399eV) occ=1.000 0.8771208E-01 ( 2.387eV) occ=1.000 0.6754790E-01 ( 1.838eV) occ=1.000 0.6720710E-01 ( 1.829eV) occ=1.000 -0.6079570E-01 ( -1.654eV) occ=1.000 -0.1583453E+00 ( -4.309eV) occ=1.000 -0.5506200E+00 ( -14.983eV) occ=1.000 -0.5836157E+00 ( -15.881eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.176> orbital energies: 0.7810053E-01 ( 2.125eV) occ=1.000 0.5094132E-01 ( 1.386eV) occ=1.000 0.2683812E-01 ( 0.730eV) occ=1.000 0.4825139E-02 ( 0.131eV) occ=1.000 -0.8033912E-01 ( -2.186eV) occ=1.000 -0.1355063E+00 ( -3.687eV) occ=1.000 -0.5455994E+00 ( -14.847eV) occ=1.000 -0.5650073E+00 ( -15.375eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.359 0.176> orbital energies: 0.7854461E-01 ( 2.137eV) occ=1.000 0.5146175E-01 ( 1.400eV) occ=1.000 0.2690371E-01 ( 0.732eV) occ=1.000 0.4501109E-02 ( 0.122eV) occ=1.000 -0.8040791E-01 ( -2.188eV) occ=1.000 -0.1355980E+00 ( -3.690eV) occ=1.000 -0.5456549E+00 ( -14.848eV) occ=1.000 -0.5651194E+00 ( -15.378eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.359 -0.176> orbital energies: 0.7658247E-01 ( 2.084eV) occ=1.000 0.5221814E-01 ( 1.421eV) occ=1.000 0.3073976E-01 ( 0.836eV) occ=1.000 0.2395336E-02 ( 0.065eV) occ=1.000 -0.8368570E-01 ( -2.277eV) occ=1.000 -0.1327078E+00 ( -3.611eV) occ=1.000 -0.5463012E+00 ( -14.866eV) occ=1.000 -0.5644217E+00 ( -15.359eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.359 -0.176> orbital energies: 0.3861726E-01 ( 1.051eV) occ=1.000 0.2568265E-01 ( 0.699eV) occ=1.000 0.2554502E-01 ( 0.695eV) occ=1.000 -0.1026836E-01 ( -0.279eV) occ=1.000 -0.1043548E+00 ( -2.840eV) occ=1.000 -0.1046986E+00 ( -2.849eV) occ=1.000 -0.5491047E+00 ( -14.942eV) occ=1.000 -0.5491975E+00 ( -14.945eV) occ=1.000 Total BAND energy : -0.3439252281E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00004 -0.00003 -0.00002 ) 2 O ( 0.00008 -0.00007 0.00065 ) 3 O ( -0.00002 0.00011 -0.00062 ) 4 H ( 0.00000 0.00001 -0.00045 ) 5 H ( 0.00001 -0.00001 0.00040 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.108974E-02 |F|/nion = 0.217948E-03 max|Fatom|= 0.659495E-03 ( 0.034eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4514 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4514 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4514 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00263 0.00110 0.00000 ) ( -0.00025 0.00240 0.00000 ) ( 0.00000 0.00001 0.00440 ) =================================================== |S| = 0.57759E-02 pressure = 0.315E-02 au = 0.926E+00 Mbar = 0.926E+02 GPa = 0.913E+06 atm dE/da = 0.00240 dE/db = 0.00240 dE/dc = 0.00440 dE/dalpha = -0.00003 dE/dbeta = 0.00003 dE/dgamma = -0.00643 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267631E+01 main loop : 0.407764E+01 epilogue : 0.400961E+00 total : 0.715491E+01 cputime/step: 0.107306E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.154612E+00 0.406874E-02 dot products : 0.735471E+00 0.193545E-01 geodesic : 0.117415E+00 0.308986E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.210401E+00 0.553686E-02 local pseudopotentials : 0.230598E-02 0.606838E-04 non-local pseudopotentials : 0.915678E-01 0.240968E-02 hartree potentials : 0.306058E-02 0.805416E-04 ion-ion interaction : 0.191140E-01 0.503000E-03 structure factors : 0.422022E-02 0.111058E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.140309E+00 0.369235E-02 queue fft : 0.702502E+00 0.184869E-01 queue fft (serial) : 0.200512E+00 0.527663E-02 queue fft (message passing): 0.489293E+00 0.128761E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:48 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -34.39252281 -1.8D-04 0.00643 0.00281 0.00589 0.01645 134.9 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:48 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4515 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4515 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4515 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.490705E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.104242E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.991631E-07 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.104244E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.991622E-07 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.490704E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.040 -2.927 0.000 > a2=< 0.000 5.828 0.000 > a3=< 0.000 0.000 8.902 > reciprocal: b1=< 1.247 0.000 0.000 > b2=< 0.626 1.078 0.000 > b3=< 0.000 0.000 0.706 > lattice: a= 5.828 b= 5.828 c= 8.902 alpha= 90.000 beta= 90.000 gamma= 120.141 volume : 261.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61092001 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.359 0.176> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.359 0.176> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.359 0.176> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.176> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.176> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.176> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.359 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.359 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.359 -0.176> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12011 waves 1000 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4434 waves 369 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4484 waves 373 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4458 waves 371 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4461 waves 371 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4434 waves 369 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:51 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439261015E+02 -0.22761E-05 0.25707E-03 20 -0.3439261438E+02 -0.51103E-07 0.18904E-06 30 -0.3439261442E+02 -0.35660E-07 0.38497E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:53 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439261442E+02 ( -0.68785E+01/ion) total orbital energy: -0.2308199409E+01 ( -0.28852E+00/electron) hartree energy : 0.1126608572E+02 ( 0.14083E+01/electron) exc-corr energy : -0.8617602436E+01 ( -0.10772E+01/electron) ion-ion energy : -0.2311826991E+02 ( -0.46237E+01/ion) K.S. kinetic energy : 0.2426402589E+02 ( 0.30330E+01/electron) K.S. V_l energy : -0.1192353188E+02 ( -0.14904E+01/electron) K.S. V_nl energy : -0.1959108076E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2253217144E+02 ( 0.28165E+01/electron) K.S. V_xc energy : -0.1091754306E+02 ( -0.13647E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9347218696E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.359 0.176> orbital energies: 0.4000964E-01 ( 1.089eV) occ=1.000 0.2706667E-01 ( 0.737eV) occ=1.000 0.2687675E-01 ( 0.731eV) occ=1.000 -0.8901150E-02 ( -0.242eV) occ=1.000 -0.1030537E+00 ( -2.804eV) occ=1.000 -0.1034692E+00 ( -2.816eV) occ=1.000 -0.5475864E+00 ( -14.901eV) occ=1.000 -0.5476972E+00 ( -14.904eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.359 0.176> orbital energies: 0.7981388E-01 ( 2.172eV) occ=1.000 0.5266342E-01 ( 1.433eV) occ=1.000 0.2819644E-01 ( 0.767eV) occ=1.000 0.6225883E-02 ( 0.169eV) occ=1.000 -0.7895767E-01 ( -2.149eV) occ=1.000 -0.1344136E+00 ( -3.658eV) occ=1.000 -0.5440224E+00 ( -14.804eV) occ=1.000 -0.5637501E+00 ( -15.341eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.359 0.176> orbital energies: 0.7873893E-01 ( 2.143eV) occ=1.000 0.5457502E-01 ( 1.485eV) occ=1.000 0.3215623E-01 ( 0.875eV) occ=1.000 0.3286288E-02 ( 0.089eV) occ=1.000 -0.8212587E-01 ( -2.235eV) occ=1.000 -0.1318370E+00 ( -3.587eV) occ=1.000 -0.5447923E+00 ( -14.825eV) occ=1.000 -0.5632863E+00 ( -15.328eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.176> orbital energies: 0.7826162E-01 ( 2.130eV) occ=1.000 0.5397219E-01 ( 1.469eV) occ=1.000 0.3219925E-01 ( 0.876eV) occ=1.000 0.3657882E-02 ( 0.100eV) occ=1.000 -0.8233251E-01 ( -2.240eV) occ=1.000 -0.1315579E+00 ( -3.580eV) occ=1.000 -0.5447414E+00 ( -14.823eV) occ=1.000 -0.5631521E+00 ( -15.324eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.176> orbital energies: 0.9003059E-01 ( 2.450eV) occ=1.000 0.8953351E-01 ( 2.436eV) occ=1.000 0.6941037E-01 ( 1.889eV) occ=1.000 0.6903438E-01 ( 1.879eV) occ=1.000 -0.5928119E-01 ( -1.613eV) occ=1.000 -0.1573648E+00 ( -4.282eV) occ=1.000 -0.5491371E+00 ( -14.943eV) occ=1.000 -0.5826235E+00 ( -15.854eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.176> orbital energies: 0.7981436E-01 ( 2.172eV) occ=1.000 0.5266359E-01 ( 1.433eV) occ=1.000 0.2819665E-01 ( 0.767eV) occ=1.000 0.6224793E-02 ( 0.169eV) occ=1.000 -0.7895708E-01 ( -2.149eV) occ=1.000 -0.1344137E+00 ( -3.658eV) occ=1.000 -0.5440223E+00 ( -14.804eV) occ=1.000 -0.5637503E+00 ( -15.341eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.359 0.176> orbital energies: 0.8031704E-01 ( 2.186eV) occ=1.000 0.5324267E-01 ( 1.449eV) occ=1.000 0.2828850E-01 ( 0.770eV) occ=1.000 0.5828010E-02 ( 0.159eV) occ=1.000 -0.7904399E-01 ( -2.151eV) occ=1.000 -0.1345038E+00 ( -3.660eV) occ=1.000 -0.5440834E+00 ( -14.805eV) occ=1.000 -0.5638763E+00 ( -15.344eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.359 -0.176> orbital energies: 0.7826111E-01 ( 2.130eV) occ=1.000 0.5397206E-01 ( 1.469eV) occ=1.000 0.3219925E-01 ( 0.876eV) occ=1.000 0.3658889E-02 ( 0.100eV) occ=1.000 -0.8233334E-01 ( -2.240eV) occ=1.000 -0.1315576E+00 ( -3.580eV) occ=1.000 -0.5447416E+00 ( -14.823eV) occ=1.000 -0.5631519E+00 ( -15.324eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.359 -0.176> orbital energies: 0.4000832E-01 ( 1.089eV) occ=1.000 0.2706711E-01 ( 0.737eV) occ=1.000 0.2687728E-01 ( 0.731eV) occ=1.000 -0.8900179E-02 ( -0.242eV) occ=1.000 -0.1030551E+00 ( -2.804eV) occ=1.000 -0.1034685E+00 ( -2.816eV) occ=1.000 -0.5475865E+00 ( -14.901eV) occ=1.000 -0.5476971E+00 ( -14.904eV) occ=1.000 Total BAND energy : -0.3439261442E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268470E+01 main loop : 0.156247E+01 epilogue : 0.399925E+00 total : 0.464709E+01 cputime/step: 0.325515E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.184436E+00 0.384241E-02 dot products : 0.369975E+00 0.770781E-02 geodesic : 0.145590E+00 0.303313E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.261006E+00 0.543763E-02 local pseudopotentials : 0.124931E-03 0.260274E-05 non-local pseudopotentials : 0.821886E-01 0.171226E-02 hartree potentials : 0.375247E-02 0.781765E-04 ion-ion interaction : 0.555897E-02 0.115812E-03 structure factors : 0.338148E-02 0.704475E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168479E+00 0.350998E-02 queue fft : 0.887772E+00 0.184952E-01 queue fft (serial) : 0.253130E+00 0.527353E-02 queue fft (message passing): 0.618480E+00 0.128850E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:07:53 2012 <<< Line search: step= 0.90 grad=-1.4D-04 hess= 4.1D-05 energy= -34.392614 mode=downhill new step= 1.70 predicted energy= -34.392640 -------- Step 11 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00016732 0.00014528 4.70337770 2 O 8.0000 0.88636836 1.53846997 1.04976755 3 O 8.0000 1.77553595 -0.00639044 3.65350633 4 H 1.0000 0.88806277 1.53655852 1.99419034 5 H 1.0000 1.77453050 -0.00359048 2.70908467 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.662 -1.546 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.000 0.000 4.703 > a= 3.079 b= 3.079 c= 4.703 alpha= 90.000 beta= 90.000 gamma= 120.152 omega= 38.6 reciprocal lattice vectors in a.u. b1=< 1.249 0.000 0.000 > b2=< 0.627 1.080 0.000 > b3=< 0.000 0.000 0.707 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:07:53 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4516 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.685207E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.768302E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.782251E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.766072E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.139578E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.768323E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.783804E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.766066E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.685386E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.031 -2.922 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.000 0.000 8.888 > reciprocal: b1=< 1.249 0.000 0.000 > b2=< 0.627 1.080 0.000 > b3=< 0.000 0.000 0.707 > lattice: a= 5.818 b= 5.818 c= 8.888 alpha= 90.000 beta= 90.000 gamma= 120.152 volume : 260.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61071008 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.177> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.177> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.177> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.177> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.177> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.177> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.177> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.177> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.177> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11807 waves 983 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4373 waves 364 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4400 waves 366 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4397 waves 366 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4400 waves 366 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4390 waves 365 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4400 waves 366 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4397 waves 366 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4400 waves 366 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4373 waves 364 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:07:56 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439188469E+02 -0.16558E-05 0.20271E-03 20 -0.3439188775E+02 -0.36183E-07 0.13381E-06 30 -0.3439188778E+02 -0.25237E-07 0.26955E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:07:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439188778E+02 ( -0.68784E+01/ion) total orbital energy: -0.2287644356E+01 ( -0.28596E+00/electron) hartree energy : 0.1122978690E+02 ( 0.14037E+01/electron) exc-corr energy : -0.8620083420E+01 ( -0.10775E+01/electron) ion-ion energy : -0.2317513301E+02 ( -0.46350E+01/ion) K.S. kinetic energy : 0.2427128662E+02 ( 0.30339E+01/electron) K.S. V_l energy : -0.1189358081E+02 ( -0.14867E+01/electron) K.S. V_nl energy : -0.1959173004E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2245957380E+02 ( 0.28074E+01/electron) K.S. V_xc energy : -0.1092075991E+02 ( -0.13651E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9533651688E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.177> orbital energies: 0.4126270E-01 ( 1.123eV) occ=1.000 0.2830756E-01 ( 0.770eV) occ=1.000 0.2807487E-01 ( 0.764eV) occ=1.000 -0.7689947E-02 ( -0.209eV) occ=1.000 -0.1018816E+00 ( -2.772eV) occ=1.000 -0.1023589E+00 ( -2.785eV) occ=1.000 -0.5462822E+00 ( -14.865eV) occ=1.000 -0.5464098E+00 ( -14.869eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.177> orbital energies: 0.8138408E-01 ( 2.215eV) occ=1.000 0.5421164E-01 ( 1.475eV) occ=1.000 0.2940865E-01 ( 0.800eV) occ=1.000 0.7513195E-02 ( 0.204eV) occ=1.000 -0.7770444E-01 ( -2.114eV) occ=1.000 -0.1334477E+00 ( -3.631eV) occ=1.000 -0.5426652E+00 ( -14.767eV) occ=1.000 -0.5626807E+00 ( -15.311eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.177> orbital energies: 0.8031269E-01 ( 2.185eV) occ=1.000 0.5623993E-01 ( 1.530eV) occ=1.000 0.3347453E-01 ( 0.911eV) occ=1.000 0.4351528E-02 ( 0.118eV) occ=1.000 -0.8086213E-01 ( -2.200eV) occ=1.000 -0.1308396E+00 ( -3.560eV) occ=1.000 -0.5434503E+00 ( -14.788eV) occ=1.000 -0.5622223E+00 ( -15.299eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.177> orbital energies: 0.7975253E-01 ( 2.170eV) occ=1.000 0.5559067E-01 ( 1.513eV) occ=1.000 0.3353749E-01 ( 0.913eV) occ=1.000 0.4794215E-02 ( 0.130eV) occ=1.000 -0.8113164E-01 ( -2.208eV) occ=1.000 -0.1305169E+00 ( -3.552eV) occ=1.000 -0.5433984E+00 ( -14.787eV) occ=1.000 -0.5620729E+00 ( -15.295eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.177> orbital energies: 0.9185456E-01 ( 2.500eV) occ=1.000 0.9129560E-01 ( 2.484eV) occ=1.000 0.7110069E-01 ( 1.935eV) occ=1.000 0.7070188E-01 ( 1.924eV) occ=1.000 -0.5789758E-01 ( -1.575eV) occ=1.000 -0.1564787E+00 ( -4.258eV) occ=1.000 -0.5478611E+00 ( -14.908eV) occ=1.000 -0.5817875E+00 ( -15.831eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.177> orbital energies: 0.8138429E-01 ( 2.215eV) occ=1.000 0.5421118E-01 ( 1.475eV) occ=1.000 0.2940928E-01 ( 0.800eV) occ=1.000 0.7511627E-02 ( 0.204eV) occ=1.000 -0.7770397E-01 ( -2.114eV) occ=1.000 -0.1334474E+00 ( -3.631eV) occ=1.000 -0.5426650E+00 ( -14.767eV) occ=1.000 -0.5626807E+00 ( -15.311eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.177> orbital energies: 0.8194681E-01 ( 2.230eV) occ=1.000 0.5485759E-01 ( 1.493eV) occ=1.000 0.2951918E-01 ( 0.803eV) occ=1.000 0.7033568E-02 ( 0.191eV) occ=1.000 -0.7779914E-01 ( -2.117eV) occ=1.000 -0.1335345E+00 ( -3.634eV) occ=1.000 -0.5427308E+00 ( -14.769eV) occ=1.000 -0.5628191E+00 ( -15.315eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.177> orbital energies: 0.7975227E-01 ( 2.170eV) occ=1.000 0.5559119E-01 ( 1.513eV) occ=1.000 0.3353748E-01 ( 0.913eV) occ=1.000 0.4795658E-02 ( 0.130eV) occ=1.000 -0.8113339E-01 ( -2.208eV) occ=1.000 -0.1305164E+00 ( -3.552eV) occ=1.000 -0.5433987E+00 ( -14.787eV) occ=1.000 -0.5620728E+00 ( -15.295eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.177> orbital energies: 0.4126269E-01 ( 1.123eV) occ=1.000 0.2830800E-01 ( 0.770eV) occ=1.000 0.2807443E-01 ( 0.764eV) occ=1.000 -0.7689952E-02 ( -0.209eV) occ=1.000 -0.1018818E+00 ( -2.772eV) occ=1.000 -0.1023588E+00 ( -2.785eV) occ=1.000 -0.5462822E+00 ( -14.865eV) occ=1.000 -0.5464097E+00 ( -14.869eV) occ=1.000 Total BAND energy : -0.3439188778E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00004 -0.00003 -0.00001 ) 2 O ( 0.00006 -0.00004 -0.00020 ) 3 O ( 0.00000 0.00008 0.00022 ) 4 H ( 0.00000 0.00002 0.00018 ) 5 H ( 0.00001 -0.00001 -0.00017 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.405166E-03 |F|/nion = 0.810333E-04 max|Fatom|= 0.232259E-03 ( 0.012eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4516 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4516 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4516 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00113 0.00031 -0.00001 ) ( -0.00029 0.00112 0.00002 ) ( -0.00002 0.00002 0.00392 ) =================================================== |S| = 0.42505E-02 pressure = 0.206E-02 au = 0.605E+00 Mbar = 0.605E+02 GPa = 0.597E+06 atm dE/da = 0.00112 dE/db = 0.00112 dE/dc = 0.00392 dE/dalpha = -0.00010 dE/dbeta = 0.00009 dE/dgamma = -0.00182 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268294E+01 main loop : 0.437858E+01 epilogue : 0.416231E+00 total : 0.747775E+01 cputime/step: 0.912204E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.191985E+00 0.399969E-02 dot products : 0.773816E+00 0.161212E-01 geodesic : 0.140315E+00 0.292322E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.263111E+00 0.548148E-02 local pseudopotentials : 0.154996E-02 0.322908E-04 non-local pseudopotentials : 0.108107E+00 0.225222E-02 hartree potentials : 0.369287E-02 0.769347E-04 ion-ion interaction : 0.209031E-01 0.435481E-03 structure factors : 0.414130E-02 0.862771E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175103E+00 0.364798E-02 queue fft : 0.889107E+00 0.185231E-01 queue fft (serial) : 0.254768E+00 0.530767E-02 queue fft (message passing): 0.618011E+00 0.128752E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:01 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -34.39188778 6.4D-04 0.00392 0.00126 0.00923 0.02885 147.1 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:01 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4516 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.027 -2.921 0.000 > a2=< 0.000 5.813 0.000 > a3=< 0.000 0.000 8.880 > reciprocal: b1=< 1.250 0.000 0.000 > b2=< 0.628 1.081 0.000 > b3=< 0.000 0.000 0.708 > lattice: a= 5.813 b= 5.813 c= 8.880 alpha= 90.000 beta= 90.000 gamma= 120.157 volume : 259.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61076163 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.177> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.177> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.177> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.177> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.177> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.177> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.177> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.177> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.177> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11807 waves 983 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4373 waves 364 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4401 waves 366 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4397 waves 366 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4401 waves 366 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4390 waves 365 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4401 waves 366 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4397 waves 366 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4401 waves 366 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4373 waves 364 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:03 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439192574E+02 -0.32985E-06 0.36316E-04 20 -0.3439192617E+02 -0.92029E-07 0.15077E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:04 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439192617E+02 ( -0.68784E+01/ion) total orbital energy: -0.2277512490E+01 ( -0.28469E+00/electron) hartree energy : 0.1121325617E+02 ( 0.14017E+01/electron) exc-corr energy : -0.8621452560E+01 ( -0.10777E+01/electron) ion-ion energy : -0.2320222617E+02 ( -0.46404E+01/ion) K.S. kinetic energy : 0.2427613632E+02 ( 0.30345E+01/electron) K.S. V_l energy : -0.1187988078E+02 ( -0.14850E+01/electron) K.S. V_nl energy : -0.1959813567E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2242651234E+02 ( 0.28033E+01/electron) K.S. V_xc energy : -0.1092252122E+02 ( -0.13653E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9621396056E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.177> orbital energies: 0.4188765E-01 ( 1.140eV) occ=1.000 0.2892595E-01 ( 0.787eV) occ=1.000 0.2867562E-01 ( 0.780eV) occ=1.000 -0.7110869E-02 ( -0.193eV) occ=1.000 -0.1013057E+00 ( -2.757eV) occ=1.000 -0.1018112E+00 ( -2.770eV) occ=1.000 -0.5456163E+00 ( -14.847eV) occ=1.000 -0.5457513E+00 ( -14.851eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.177> orbital energies: 0.8213166E-01 ( 2.235eV) occ=1.000 0.5493486E-01 ( 1.495eV) occ=1.000 0.3003126E-01 ( 0.817eV) occ=1.000 0.8125030E-02 ( 0.221eV) occ=1.000 -0.7708579E-01 ( -2.098eV) occ=1.000 -0.1329546E+00 ( -3.618eV) occ=1.000 -0.5419669E+00 ( -14.748eV) occ=1.000 -0.5621303E+00 ( -15.296eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.177> orbital energies: 0.8106895E-01 ( 2.206eV) occ=1.000 0.5699824E-01 ( 1.551eV) occ=1.000 0.3413096E-01 ( 0.929eV) occ=1.000 0.4889877E-02 ( 0.133eV) occ=1.000 -0.8022927E-01 ( -2.183eV) occ=1.000 -0.1303409E+00 ( -3.547eV) occ=1.000 -0.5427596E+00 ( -14.769eV) occ=1.000 -0.5616732E+00 ( -15.284eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.177> orbital energies: 0.8048474E-01 ( 2.190eV) occ=1.000 0.5632664E-01 ( 1.533eV) occ=1.000 0.3419659E-01 ( 0.931eV) occ=1.000 0.5356816E-02 ( 0.146eV) occ=1.000 -0.8052456E-01 ( -2.191eV) occ=1.000 -0.1300010E+00 ( -3.538eV) occ=1.000 -0.5427076E+00 ( -14.768eV) occ=1.000 -0.5615169E+00 ( -15.280eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.177> orbital energies: 0.9266958E-01 ( 2.522eV) occ=1.000 0.9208342E-01 ( 2.506eV) occ=1.000 0.7188787E-01 ( 1.956eV) occ=1.000 0.7147179E-01 ( 1.945eV) occ=1.000 -0.5718969E-01 ( -1.556eV) occ=1.000 -0.1560220E+00 ( -4.246eV) occ=1.000 -0.5471953E+00 ( -14.890eV) occ=1.000 -0.5813507E+00 ( -15.819eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.177> orbital energies: 0.8213174E-01 ( 2.235eV) occ=1.000 0.5493414E-01 ( 1.495eV) occ=1.000 0.3003205E-01 ( 0.817eV) occ=1.000 0.8123305E-02 ( 0.221eV) occ=1.000 -0.7708538E-01 ( -2.098eV) occ=1.000 -0.1329541E+00 ( -3.618eV) occ=1.000 -0.5419667E+00 ( -14.748eV) occ=1.000 -0.5621303E+00 ( -15.296eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.177> orbital energies: 0.8271860E-01 ( 2.251eV) occ=1.000 0.5560259E-01 ( 1.513eV) occ=1.000 0.3015264E-01 ( 0.821eV) occ=1.000 0.7618638E-02 ( 0.207eV) occ=1.000 -0.7718312E-01 ( -2.100eV) occ=1.000 -0.1330408E+00 ( -3.620eV) occ=1.000 -0.5420343E+00 ( -14.750eV) occ=1.000 -0.5622741E+00 ( -15.300eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.177> orbital energies: 0.8048982E-01 ( 2.190eV) occ=1.000 0.5632778E-01 ( 1.533eV) occ=1.000 0.3419666E-01 ( 0.931eV) occ=1.000 0.5358526E-02 ( 0.146eV) occ=1.000 -0.8052663E-01 ( -2.191eV) occ=1.000 -0.1300004E+00 ( -3.538eV) occ=1.000 -0.5427080E+00 ( -14.768eV) occ=1.000 -0.5615169E+00 ( -15.280eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.177> orbital energies: 0.4188812E-01 ( 1.140eV) occ=1.000 0.2892781E-01 ( 0.787eV) occ=1.000 0.2867383E-01 ( 0.780eV) occ=1.000 -0.7111304E-02 ( -0.194eV) occ=1.000 -0.1013059E+00 ( -2.757eV) occ=1.000 -0.1018111E+00 ( -2.770eV) occ=1.000 -0.5456163E+00 ( -14.847eV) occ=1.000 -0.5457512E+00 ( -14.851eV) occ=1.000 Total BAND energy : -0.3439192617E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.270078E+01 main loop : 0.973640E+00 epilogue : 0.396903E+00 total : 0.407132E+01 cputime/step: 0.324547E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.114992E+00 0.383306E-02 dot products : 0.296221E+00 0.987403E-02 geodesic : 0.864820E-01 0.288273E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.162536E+00 0.541788E-02 local pseudopotentials : 0.128031E-03 0.426769E-05 non-local pseudopotentials : 0.512486E-01 0.170829E-02 hartree potentials : 0.230718E-02 0.769059E-04 ion-ion interaction : 0.360012E-02 0.120004E-03 structure factors : 0.230431E-02 0.768104E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.107070E+00 0.356901E-02 queue fft : 0.555613E+00 0.185204E-01 queue fft (serial) : 0.158075E+00 0.526917E-02 queue fft (message passing): 0.387320E+00 0.129107E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:05 2012 <<< Line search: step= 0.50 grad=-8.3D-05 hess= 1.2D-05 energy= -34.391926 mode=restrict new step= 2.00 predicted energy= -34.392005 -------- Step 12 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021311 0.00016082 0.00000162 2 O 8.0000 0.88319383 1.53385009 1.05019270 3 O 8.0000 1.76992443 -0.00738780 3.63655221 4 H 1.0000 0.88523034 1.53144577 1.99401729 5 H 1.0000 1.76863352 -0.00397028 2.69274081 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.653 -1.542 0.000 > a2=< 0.000 3.069 0.000 > a3=< 0.000 0.000 4.687 > a= 3.069 b= 3.069 c= 4.687 alpha= 90.000 beta= 90.000 gamma= 120.171 omega= 38.2 reciprocal lattice vectors in a.u. b1=< 1.253 0.000 0.000 > b2=< 0.630 1.083 0.000 > b3=< 0.000 0.000 0.709 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4515 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4515 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4515 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.014 -2.915 0.000 > a2=< 0.000 5.800 0.000 > a3=< 0.000 0.000 8.857 > reciprocal: b1=< 1.253 0.000 0.000 > b2=< 0.630 1.083 0.000 > b3=< 0.000 0.000 0.709 > lattice: a= 5.800 b= 5.800 c= 8.857 alpha= 90.000 beta= 90.000 gamma= 120.171 volume : 257.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61091684 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.177> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.177> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.177> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.177> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.177> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.177> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.177> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.177> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.177> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11807 waves 983 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4373 waves 364 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4402 waves 366 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4397 waves 366 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4402 waves 366 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4390 waves 365 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4402 waves 366 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4397 waves 366 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4402 waves 366 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4373 waves 364 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439201262E+02 -0.30638E-05 0.32685E-03 20 -0.3439201825E+02 -0.62905E-07 0.25514E-06 30 -0.3439201830E+02 -0.43704E-07 0.47364E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:09 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439201830E+02 ( -0.68784E+01/ion) total orbital energy: -0.2247083738E+01 ( -0.28089E+00/electron) hartree energy : 0.1116367977E+02 ( 0.13955E+01/electron) exc-corr energy : -0.8625513740E+01 ( -0.10782E+01/electron) ion-ion energy : -0.2328351660E+02 ( -0.46567E+01/ion) K.S. kinetic energy : 0.2429089816E+02 ( 0.30364E+01/electron) K.S. V_l energy : -0.1183865080E+02 ( -0.14798E+01/electron) K.S. V_nl energy : -0.1962222325E+01 ( -0.24528E+00/electron) K.S. V_Hart energy : 0.2232735954E+02 ( 0.27909E+01/electron) K.S. V_xc energy : -0.1092777554E+02 ( -0.13660E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9885551025E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.177> orbital energies: 0.4376757E-01 ( 1.191eV) occ=1.000 0.3078503E-01 ( 0.838eV) occ=1.000 0.3047575E-01 ( 0.829eV) occ=1.000 -0.5386011E-02 ( -0.147eV) occ=1.000 -0.9958125E-01 ( -2.710eV) occ=1.000 -0.1001705E+00 ( -2.726eV) occ=1.000 -0.5436137E+00 ( -14.793eV) occ=1.000 -0.5437714E+00 ( -14.797eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.177> orbital energies: 0.8438683E-01 ( 2.296eV) occ=1.000 0.5710500E-01 ( 1.554eV) occ=1.000 0.3190287E-01 ( 0.868eV) occ=1.000 0.9963291E-02 ( 0.271eV) occ=1.000 -0.7522194E-01 ( -2.047eV) occ=1.000 -0.1314803E+00 ( -3.578eV) occ=1.000 -0.5398648E+00 ( -14.691eV) occ=1.000 -0.5604796E+00 ( -15.252eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.177> orbital energies: 0.8334680E-01 ( 2.268eV) occ=1.000 0.5927544E-01 ( 1.613eV) occ=1.000 0.3610695E-01 ( 0.983eV) occ=1.000 0.6503707E-02 ( 0.177eV) occ=1.000 -0.7833038E-01 ( -2.131eV) occ=1.000 -0.1288487E+00 ( -3.506eV) occ=1.000 -0.5406811E+00 ( -14.713eV) occ=1.000 -0.5600270E+00 ( -15.239eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.177> orbital energies: 0.8269272E-01 ( 2.250eV) occ=1.000 0.5853575E-01 ( 1.593eV) occ=1.000 0.3618247E-01 ( 0.985eV) occ=1.000 0.7041741E-02 ( 0.192eV) occ=1.000 -0.7869634E-01 ( -2.141eV) occ=1.000 -0.1284551E+00 ( -3.495eV) occ=1.000 -0.5406278E+00 ( -14.711eV) occ=1.000 -0.5598497E+00 ( -15.234eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.177> orbital energies: 0.9511570E-01 ( 2.588eV) occ=1.000 0.9445750E-01 ( 2.570eV) occ=1.000 0.7423484E-01 ( 2.020eV) occ=1.000 0.7378471E-01 ( 2.008eV) occ=1.000 -0.5505804E-01 ( -1.498eV) occ=1.000 -0.1546562E+00 ( -4.208eV) occ=1.000 -0.5451909E+00 ( -14.836eV) occ=1.000 -0.5800462E+00 ( -15.784eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.177> orbital energies: 0.8439294E-01 ( 2.296eV) occ=1.000 0.5710773E-01 ( 1.554eV) occ=1.000 0.3190433E-01 ( 0.868eV) occ=1.000 0.9961365E-02 ( 0.271eV) occ=1.000 -0.7522165E-01 ( -2.047eV) occ=1.000 -0.1314792E+00 ( -3.578eV) occ=1.000 -0.5398645E+00 ( -14.691eV) occ=1.000 -0.5604795E+00 ( -15.252eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.177> orbital energies: 0.8504347E-01 ( 2.314eV) occ=1.000 0.5783955E-01 ( 1.574eV) occ=1.000 0.3205770E-01 ( 0.872eV) occ=1.000 0.9375204E-02 ( 0.255eV) occ=1.000 -0.7533472E-01 ( -2.050eV) occ=1.000 -0.1315646E+00 ( -3.580eV) occ=1.000 -0.5399378E+00 ( -14.693eV) occ=1.000 -0.5606406E+00 ( -15.256eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.177> orbital energies: 0.8269817E-01 ( 2.250eV) occ=1.000 0.5853776E-01 ( 1.593eV) occ=1.000 0.3618249E-01 ( 0.985eV) occ=1.000 0.7043852E-02 ( 0.192eV) occ=1.000 -0.7869945E-01 ( -2.142eV) occ=1.000 -0.1284543E+00 ( -3.495eV) occ=1.000 -0.5406284E+00 ( -14.711eV) occ=1.000 -0.5598498E+00 ( -15.234eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.177> orbital energies: 0.4376801E-01 ( 1.191eV) occ=1.000 0.3078693E-01 ( 0.838eV) occ=1.000 0.3047391E-01 ( 0.829eV) occ=1.000 -0.5386429E-02 ( -0.147eV) occ=1.000 -0.9958116E-01 ( -2.710eV) occ=1.000 -0.1001707E+00 ( -2.726eV) occ=1.000 -0.5436138E+00 ( -14.793eV) occ=1.000 -0.5437714E+00 ( -14.797eV) occ=1.000 Total BAND energy : -0.3439201830E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00004 -0.00003 -0.00001 ) 2 O ( 0.00008 -0.00007 -0.00044 ) 3 O ( -0.00002 0.00011 0.00046 ) 4 H ( 0.00000 0.00002 0.00058 ) 5 H ( 0.00002 -0.00002 -0.00059 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.105568E-02 |F|/nion = 0.211135E-03 max|Fatom|= 0.588620E-03 ( 0.030eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4515 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4515 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4515 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00051 -0.00054 -0.00002 ) ( -0.00033 -0.00027 0.00003 ) ( -0.00003 0.00003 0.00324 ) =================================================== |S| = 0.33486E-02 pressure = 0.819E-03 au = 0.241E+00 Mbar = 0.241E+02 GPa = 0.238E+06 atm dE/da = -0.00028 dE/db = -0.00027 dE/dc = 0.00324 dE/dalpha = -0.00017 dE/dbeta = 0.00015 dE/dgamma = 0.00313 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.329497E+01 main loop : 0.438218E+01 epilogue : 0.424682E+00 total : 0.810182E+01 cputime/step: 0.912953E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.192576E+00 0.401199E-02 dot products : 0.762868E+00 0.158931E-01 geodesic : 0.140484E+00 0.292675E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.264072E+00 0.550150E-02 local pseudopotentials : 0.154281E-02 0.321418E-04 non-local pseudopotentials : 0.107570E+00 0.224104E-02 hartree potentials : 0.368094E-02 0.766863E-04 ion-ion interaction : 0.210557E-01 0.438660E-03 structure factors : 0.410363E-02 0.854923E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175543E+00 0.365714E-02 queue fft : 0.889110E+00 0.185231E-01 queue fft (serial) : 0.253925E+00 0.529011E-02 queue fft (message passing): 0.619019E+00 0.128962E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:13 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 12 -34.39201830 -1.3D-04 0.00521 0.00226 0.00888 0.03133 159.3 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:13 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4512 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4512 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4512 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.481898E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.838280E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.748136E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.854749E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.808958E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.816184E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.730782E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.843324E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.481777E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.011 -2.913 0.000 > a2=< 0.000 5.796 0.000 > a3=< 0.000 0.000 8.845 > reciprocal: b1=< 1.254 0.000 0.000 > b2=< 0.630 1.084 0.000 > b3=< 0.000 0.000 0.710 > lattice: a= 5.796 b= 5.796 c= 8.845 alpha= 90.000 beta= 90.000 gamma= 120.174 volume : 256.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.61141809 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:16 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439132831E+02 -0.33510E-06 0.34066E-04 20 -0.3439132876E+02 -0.97251E-07 0.16475E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439132876E+02 ( -0.68783E+01/ion) total orbital energy: -0.2237150718E+01 ( -0.27964E+00/electron) hartree energy : 0.1114728507E+02 ( 0.13934E+01/electron) exc-corr energy : -0.8626639955E+01 ( -0.10783E+01/electron) ion-ion energy : -0.2330949884E+02 ( -0.46619E+01/ion) K.S. kinetic energy : 0.2429321275E+02 ( 0.30367E+01/electron) K.S. V_l energy : -0.1182495311E+02 ( -0.14781E+01/electron) K.S. V_nl energy : -0.1961322555E+01 ( -0.24517E+00/electron) K.S. V_Hart energy : 0.2229457014E+02 ( 0.27868E+01/electron) K.S. V_xc energy : -0.1092924582E+02 ( -0.13662E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9965546256E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.178> orbital energies: 0.4442239E-01 ( 1.209eV) occ=1.000 0.3141907E-01 ( 0.855eV) occ=1.000 0.3110669E-01 ( 0.846eV) occ=1.000 -0.4848018E-02 ( -0.132eV) occ=1.000 -0.9902860E-01 ( -2.695eV) occ=1.000 -0.9962441E-01 ( -2.711eV) occ=1.000 -0.5430414E+00 ( -14.777eV) occ=1.000 -0.5432031E+00 ( -14.781eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.178> orbital energies: 0.8514394E-01 ( 2.317eV) occ=1.000 0.5780956E-01 ( 1.573eV) occ=1.000 0.3258739E-01 ( 0.887eV) occ=1.000 0.1058819E-01 ( 0.288eV) occ=1.000 -0.7458473E-01 ( -2.030eV) occ=1.000 -0.1309547E+00 ( -3.563eV) occ=1.000 -0.5392352E+00 ( -14.673eV) occ=1.000 -0.5600173E+00 ( -15.239eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.178> orbital energies: 0.8411541E-01 ( 2.289eV) occ=1.000 0.5995879E-01 ( 1.632eV) occ=1.000 0.3682621E-01 ( 1.002eV) occ=1.000 0.7069476E-02 ( 0.192eV) occ=1.000 -0.7768685E-01 ( -2.114eV) occ=1.000 -0.1283316E+00 ( -3.492eV) occ=1.000 -0.5400606E+00 ( -14.696eV) occ=1.000 -0.5595635E+00 ( -15.227eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.178> orbital energies: 0.8347020E-01 ( 2.271eV) occ=1.000 0.5921991E-01 ( 1.611eV) occ=1.000 0.3690728E-01 ( 1.004eV) occ=1.000 0.7614481E-02 ( 0.207eV) occ=1.000 -0.7804265E-01 ( -2.124eV) occ=1.000 -0.1279296E+00 ( -3.481eV) occ=1.000 -0.5400054E+00 ( -14.694eV) occ=1.000 -0.5593819E+00 ( -15.222eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9590707E-01 ( 2.610eV) occ=1.000 0.9524031E-01 ( 2.592eV) occ=1.000 0.7494312E-01 ( 2.039eV) occ=1.000 0.7447146E-01 ( 2.026eV) occ=1.000 -0.5426699E-01 ( -1.477eV) occ=1.000 -0.1541530E+00 ( -4.195eV) occ=1.000 -0.5445664E+00 ( -14.819eV) occ=1.000 -0.5796823E+00 ( -15.774eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.178> orbital energies: 0.8514348E-01 ( 2.317eV) occ=1.000 0.5780793E-01 ( 1.573eV) occ=1.000 0.3258863E-01 ( 0.887eV) occ=1.000 0.1058614E-01 ( 0.288eV) occ=1.000 -0.7458445E-01 ( -2.030eV) occ=1.000 -0.1309536E+00 ( -3.563eV) occ=1.000 -0.5392348E+00 ( -14.673eV) occ=1.000 -0.5600170E+00 ( -15.239eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.178> orbital energies: 0.8579015E-01 ( 2.334eV) occ=1.000 0.5854421E-01 ( 1.593eV) occ=1.000 0.3274059E-01 ( 0.891eV) occ=1.000 0.9994511E-02 ( 0.272eV) occ=1.000 -0.7471600E-01 ( -2.033eV) occ=1.000 -0.1310440E+00 ( -3.566eV) occ=1.000 -0.5393093E+00 ( -14.675eV) occ=1.000 -0.5601830E+00 ( -15.243eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.178> orbital energies: 0.8347056E-01 ( 2.271eV) occ=1.000 0.5922166E-01 ( 1.612eV) occ=1.000 0.3690722E-01 ( 1.004eV) occ=1.000 0.7616401E-02 ( 0.207eV) occ=1.000 -0.7804570E-01 ( -2.124eV) occ=1.000 -0.1279289E+00 ( -3.481eV) occ=1.000 -0.5400060E+00 ( -14.694eV) occ=1.000 -0.5593820E+00 ( -15.222eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.178> orbital energies: 0.4442239E-01 ( 1.209eV) occ=1.000 0.3141965E-01 ( 0.855eV) occ=1.000 0.3110611E-01 ( 0.846eV) occ=1.000 -0.4848025E-02 ( -0.132eV) occ=1.000 -0.9902843E-01 ( -2.695eV) occ=1.000 -0.9962458E-01 ( -2.711eV) occ=1.000 -0.5430415E+00 ( -14.777eV) occ=1.000 -0.5432031E+00 ( -14.781eV) occ=1.000 Total BAND energy : -0.3439132876E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.274152E+01 main loop : 0.975088E+00 epilogue : 0.400313E+00 total : 0.411692E+01 cputime/step: 0.325029E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.117172E+00 0.390572E-02 dot products : 0.296121E+00 0.987069E-02 geodesic : 0.854111E-01 0.284704E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.162800E+00 0.542668E-02 local pseudopotentials : 0.128031E-03 0.426769E-05 non-local pseudopotentials : 0.514996E-01 0.171665E-02 hartree potentials : 0.235701E-02 0.785669E-04 ion-ion interaction : 0.367308E-02 0.122436E-03 structure factors : 0.220012E-02 0.733374E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.107288E+00 0.357627E-02 queue fft : 0.556023E+00 0.185341E-01 queue fft (serial) : 0.158125E+00 0.527083E-02 queue fft (message passing): 0.387468E+00 0.129156E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:17 2012 <<< Line search: step= 0.90 grad=-4.1D-05 hess= 9.0D-04 energy= -34.391329 mode=bracket new step= 0.02 predicted energy= -34.392019 -------- Step 13 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021347 0.00016111 0.00000148 2 O 8.0000 0.88318078 1.53382816 1.05018350 3 O 8.0000 1.76989885 -0.00738992 3.63640758 4 H 1.0000 0.88521747 1.53142288 1.99400207 5 H 1.0000 1.76860708 -0.00397158 2.69260198 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.653 -1.542 0.000 > a2=< 0.000 3.069 0.000 > a3=< 0.000 0.000 4.687 > a= 3.069 b= 3.069 c= 4.687 alpha= 90.000 beta= 90.000 gamma= 120.171 omega= 38.2 reciprocal lattice vectors in a.u. b1=< 1.253 0.000 0.000 > b2=< 0.630 1.083 0.000 > b3=< 0.000 0.000 0.709 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:17 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4515 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4515 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4515 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.229204E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.234790E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.014 -2.915 0.000 > a2=< 0.000 5.800 0.000 > a3=< 0.000 0.000 8.856 > reciprocal: b1=< 1.253 0.000 0.000 > b2=< 0.630 1.083 0.000 > b3=< 0.000 0.000 0.709 > lattice: a= 5.800 b= 5.800 c= 8.856 alpha= 90.000 beta= 90.000 gamma= 120.171 volume : 257.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61092972 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.177> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.177> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.177> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.177> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.177> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.177> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.177> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.177> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.177> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4337 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4337 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:20 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439128620E+02 -0.28154E-06 0.31398E-04 20 -0.3439128653E+02 -0.64028E-07 0.11282E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:21 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439128653E+02 ( -0.68783E+01/ion) total orbital energy: -0.2246935320E+01 ( -0.28087E+00/electron) hartree energy : 0.1116237510E+02 ( 0.13953E+01/electron) exc-corr energy : -0.8625274365E+01 ( -0.10782E+01/electron) ion-ion energy : -0.2328418424E+02 ( -0.46568E+01/ion) K.S. kinetic energy : 0.2428832823E+02 ( 0.30360E+01/electron) K.S. V_l energy : -0.1183751678E+02 ( -0.14797E+01/electron) K.S. V_nl energy : -0.1960644203E+01 ( -0.24508E+00/electron) K.S. V_Hart energy : 0.2232475020E+02 ( 0.27906E+01/electron) K.S. V_xc energy : -0.1092748250E+02 ( -0.13659E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9884967207E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.177> orbital energies: 0.4378014E-01 ( 1.191eV) occ=1.000 0.3078960E-01 ( 0.838eV) occ=1.000 0.3048205E-01 ( 0.829eV) occ=1.000 -0.5377665E-02 ( -0.146eV) occ=1.000 -0.9957831E-01 ( -2.710eV) occ=1.000 -0.1001651E+00 ( -2.726eV) occ=1.000 -0.5436559E+00 ( -14.794eV) occ=1.000 -0.5438137E+00 ( -14.798eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.177> orbital energies: 0.8442623E-01 ( 2.297eV) occ=1.000 0.5716844E-01 ( 1.556eV) occ=1.000 0.3193225E-01 ( 0.869eV) occ=1.000 0.9985982E-02 ( 0.272eV) occ=1.000 -0.7520090E-01 ( -2.046eV) occ=1.000 -0.1314527E+00 ( -3.577eV) occ=1.000 -0.5399045E+00 ( -14.692eV) occ=1.000 -0.5605191E+00 ( -15.253eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.177> orbital energies: 0.8340498E-01 ( 2.270eV) occ=1.000 0.5929297E-01 ( 1.613eV) occ=1.000 0.3614266E-01 ( 0.983eV) occ=1.000 0.6521890E-02 ( 0.177eV) occ=1.000 -0.7830235E-01 ( -2.131eV) occ=1.000 -0.1288372E+00 ( -3.506eV) occ=1.000 -0.5407223E+00 ( -14.714eV) occ=1.000 -0.5600662E+00 ( -15.240eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.177> orbital energies: 0.8276998E-01 ( 2.252eV) occ=1.000 0.5856436E-01 ( 1.594eV) occ=1.000 0.3621999E-01 ( 0.986eV) occ=1.000 0.7058351E-02 ( 0.192eV) occ=1.000 -0.7865293E-01 ( -2.140eV) occ=1.000 -0.1284474E+00 ( -3.495eV) occ=1.000 -0.5406682E+00 ( -14.712eV) occ=1.000 -0.5598883E+00 ( -15.235eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.177> orbital energies: 0.9516198E-01 ( 2.590eV) occ=1.000 0.9450569E-01 ( 2.572eV) occ=1.000 0.7425276E-01 ( 2.021eV) occ=1.000 0.7378808E-01 ( 2.008eV) occ=1.000 -0.5501127E-01 ( -1.497eV) occ=1.000 -0.1546491E+00 ( -4.208eV) occ=1.000 -0.5452308E+00 ( -14.837eV) occ=1.000 -0.5800851E+00 ( -15.785eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.177> orbital energies: 0.8442586E-01 ( 2.297eV) occ=1.000 0.5716689E-01 ( 1.556eV) occ=1.000 0.3193353E-01 ( 0.869eV) occ=1.000 0.9983808E-02 ( 0.272eV) occ=1.000 -0.7520064E-01 ( -2.046eV) occ=1.000 -0.1314516E+00 ( -3.577eV) occ=1.000 -0.5399041E+00 ( -14.692eV) occ=1.000 -0.5605189E+00 ( -15.253eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.177> orbital energies: 0.8506380E-01 ( 2.315eV) occ=1.000 0.5789160E-01 ( 1.575eV) occ=1.000 0.3208401E-01 ( 0.873eV) occ=1.000 0.9401291E-02 ( 0.256eV) occ=1.000 -0.7532366E-01 ( -2.050eV) occ=1.000 -0.1315393E+00 ( -3.579eV) occ=1.000 -0.5399778E+00 ( -14.694eV) occ=1.000 -0.5606808E+00 ( -15.257eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.177> orbital energies: 0.8277025E-01 ( 2.252eV) occ=1.000 0.5856602E-01 ( 1.594eV) occ=1.000 0.3621995E-01 ( 0.986eV) occ=1.000 0.7060373E-02 ( 0.192eV) occ=1.000 -0.7865607E-01 ( -2.140eV) occ=1.000 -0.1284466E+00 ( -3.495eV) occ=1.000 -0.5406688E+00 ( -14.712eV) occ=1.000 -0.5598883E+00 ( -15.235eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.177> orbital energies: 0.4378013E-01 ( 1.191eV) occ=1.000 0.3079019E-01 ( 0.838eV) occ=1.000 0.3048146E-01 ( 0.829eV) occ=1.000 -0.5377671E-02 ( -0.146eV) occ=1.000 -0.9957813E-01 ( -2.710eV) occ=1.000 -0.1001653E+00 ( -2.726eV) occ=1.000 -0.5436560E+00 ( -14.794eV) occ=1.000 -0.5438137E+00 ( -14.798eV) occ=1.000 Total BAND energy : -0.3439128653E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00005 -0.00004 -0.00001 ) 2 O ( 0.00005 0.00000 -0.00048 ) 3 O ( 0.00002 0.00006 0.00049 ) 4 H ( -0.00001 0.00001 0.00068 ) 5 H ( 0.00001 -0.00002 -0.00069 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.119477E-02 |F|/nion = 0.238954E-03 max|Fatom|= 0.693566E-03 ( 0.036eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4515 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4515 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4515 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00029 -0.00042 -0.00002 ) ( -0.00032 -0.00009 0.00003 ) ( -0.00003 0.00003 0.00336 ) =================================================== |S| = 0.34129E-02 pressure = 0.990E-03 au = 0.291E+00 Mbar = 0.291E+02 GPa = 0.287E+06 atm dE/da = -0.00010 dE/db = -0.00009 dE/dc = 0.00336 dE/dalpha = -0.00017 dE/dbeta = 0.00016 dE/dgamma = 0.00245 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269150E+01 main loop : 0.381832E+01 epilogue : 0.400135E+00 total : 0.690995E+01 cputime/step: 0.127277E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.127550E+00 0.425167E-02 dot products : 0.696313E+00 0.232104E-01 geodesic : 0.852559E-01 0.284186E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.167583E+00 0.558611E-02 local pseudopotentials : 0.152612E-02 0.508706E-04 non-local pseudopotentials : 0.776510E-01 0.258837E-02 hartree potentials : 0.237131E-02 0.790437E-04 ion-ion interaction : 0.191581E-01 0.638604E-03 structure factors : 0.287602E-02 0.958673E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.114471E+00 0.381569E-02 queue fft : 0.557855E+00 0.185952E-01 queue fft (serial) : 0.158867E+00 0.529555E-02 queue fft (message passing): 0.388545E+00 0.129515E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:24 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 13 -34.39128653 7.3D-04 0.00614 0.00248 0.00007 0.00029 170.4 ok ok Forcing step in negative mode 1 eval=-9.1D-01 grad= 3.1D-03 step=-9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:24 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4513 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.013 -2.915 0.000 > a2=< 0.000 5.799 0.000 > a3=< 0.000 0.000 8.851 > reciprocal: b1=< 1.253 0.000 0.000 > b2=< 0.630 1.084 0.000 > b3=< 0.000 0.000 0.710 > lattice: a= 5.799 b= 5.799 c= 8.851 alpha= 90.000 beta= 90.000 gamma= 120.180 volume : 257.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.61122227 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.177> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.177> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.177> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.177> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.177> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.177> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.177> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.177> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.177> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:27 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439129178E+02 -0.50154E-05 0.37941E-03 20 -0.3439130478E+02 -0.23742E-06 0.73434E-06 30 -0.3439130518E+02 -0.99161E-07 0.18351E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439130518E+02 ( -0.68783E+01/ion) total orbital energy: -0.2236466375E+01 ( -0.27956E+00/electron) hartree energy : 0.1113847481E+02 ( 0.13923E+01/electron) exc-corr energy : -0.8622969226E+01 ( -0.10779E+01/electron) ion-ion energy : -0.2331792908E+02 ( -0.46636E+01/ion) K.S. kinetic energy : 0.2427847547E+02 ( 0.30348E+01/electron) K.S. V_l energy : -0.1181682245E+02 ( -0.14771E+01/electron) K.S. V_nl energy : -0.1957124376E+01 ( -0.24464E+00/electron) K.S. V_Hart energy : 0.2227694962E+02 ( 0.27846E+01/electron) K.S. V_xc energy : -0.1092453431E+02 ( -0.13656E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9973985067E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.177> orbital energies: 0.4418808E-01 ( 1.202eV) occ=1.000 0.3147395E-01 ( 0.856eV) occ=1.000 0.3069973E-01 ( 0.835eV) occ=1.000 -0.4935965E-02 ( -0.134eV) occ=1.000 -0.9867997E-01 ( -2.685eV) occ=1.000 -0.9978339E-01 ( -2.715eV) occ=1.000 -0.5425576E+00 ( -14.764eV) occ=1.000 -0.5428304E+00 ( -14.771eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.177> orbital energies: 0.8484958E-01 ( 2.309eV) occ=1.000 0.5767525E-01 ( 1.569eV) occ=1.000 0.3231866E-01 ( 0.879eV) occ=1.000 0.1062553E-01 ( 0.289eV) occ=1.000 -0.7453975E-01 ( -2.028eV) occ=1.000 -0.1308634E+00 ( -3.561eV) occ=1.000 -0.5388049E+00 ( -14.662eV) occ=1.000 -0.5595942E+00 ( -15.227eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.177> orbital energies: 0.8402802E-01 ( 2.287eV) occ=1.000 0.5988205E-01 ( 1.629eV) occ=1.000 0.3662879E-01 ( 0.997eV) occ=1.000 0.6576190E-02 ( 0.179eV) occ=1.000 -0.7725146E-01 ( -2.102eV) occ=1.000 -0.1283832E+00 ( -3.494eV) occ=1.000 -0.5395841E+00 ( -14.683eV) occ=1.000 -0.5591913E+00 ( -15.216eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.177> orbital energies: 0.8317611E-01 ( 2.263eV) occ=1.000 0.5908524E-01 ( 1.608eV) occ=1.000 0.3672916E-01 ( 0.999eV) occ=1.000 0.7604012E-02 ( 0.207eV) occ=1.000 -0.7820260E-01 ( -2.128eV) occ=1.000 -0.1276890E+00 ( -3.475eV) occ=1.000 -0.5395898E+00 ( -14.683eV) occ=1.000 -0.5589469E+00 ( -15.210eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.177> orbital energies: 0.9583477E-01 ( 2.608eV) occ=1.000 0.9483083E-01 ( 2.580eV) occ=1.000 0.7483517E-01 ( 2.036eV) occ=1.000 0.7436035E-01 ( 2.023eV) occ=1.000 -0.5428288E-01 ( -1.477eV) occ=1.000 -0.1540028E+00 ( -4.191eV) occ=1.000 -0.5441364E+00 ( -14.807eV) occ=1.000 -0.5792728E+00 ( -15.763eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.177> orbital energies: 0.8484979E-01 ( 2.309eV) occ=1.000 0.5767388E-01 ( 1.569eV) occ=1.000 0.3232089E-01 ( 0.880eV) occ=1.000 0.1062162E-01 ( 0.289eV) occ=1.000 -0.7453981E-01 ( -2.028eV) occ=1.000 -0.1308618E+00 ( -3.561eV) occ=1.000 -0.5388044E+00 ( -14.662eV) occ=1.000 -0.5595941E+00 ( -15.227eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.177> orbital energies: 0.8569296E-01 ( 2.332eV) occ=1.000 0.5847581E-01 ( 1.591eV) occ=1.000 0.3273159E-01 ( 0.891eV) occ=1.000 0.9517914E-02 ( 0.259eV) occ=1.000 -0.7474285E-01 ( -2.034eV) occ=1.000 -0.1308114E+00 ( -3.560eV) occ=1.000 -0.5388647E+00 ( -14.663eV) occ=1.000 -0.5597842E+00 ( -15.233eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.177> orbital energies: 0.8317578E-01 ( 2.263eV) occ=1.000 0.5908676E-01 ( 1.608eV) occ=1.000 0.3672919E-01 ( 0.999eV) occ=1.000 0.7607594E-02 ( 0.207eV) occ=1.000 -0.7820782E-01 ( -2.128eV) occ=1.000 -0.1276871E+00 ( -3.475eV) occ=1.000 -0.5395906E+00 ( -14.683eV) occ=1.000 -0.5589468E+00 ( -15.210eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.177> orbital energies: 0.4418809E-01 ( 1.202eV) occ=1.000 0.3147440E-01 ( 0.856eV) occ=1.000 0.3069926E-01 ( 0.835eV) occ=1.000 -0.4935973E-02 ( -0.134eV) occ=1.000 -0.9867977E-01 ( -2.685eV) occ=1.000 -0.9978358E-01 ( -2.715eV) occ=1.000 -0.5425576E+00 ( -14.764eV) occ=1.000 -0.5428303E+00 ( -14.771eV) occ=1.000 Total BAND energy : -0.3439130518E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268560E+01 main loop : 0.171058E+01 epilogue : 0.400849E+00 total : 0.479703E+01 cputime/step: 0.322751E-01 ( 53 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.204051E+00 0.385003E-02 dot products : 0.384371E+00 0.725228E-02 geodesic : 0.153368E+00 0.289373E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.287076E+00 0.541653E-02 local pseudopotentials : 0.126123E-03 0.237969E-05 non-local pseudopotentials : 0.901055E-01 0.170010E-02 hartree potentials : 0.406313E-02 0.766628E-04 ion-ion interaction : 0.539231E-02 0.101742E-03 structure factors : 0.353121E-02 0.666266E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.186178E+00 0.351280E-02 queue fft : 0.981000E+00 0.185094E-01 queue fft (serial) : 0.279278E+00 0.526939E-02 queue fft (message passing): 0.683507E+00 0.128964E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:29 2012 <<< Line search: step= 0.50 grad=-5.5D-05 hess= 3.6D-05 energy= -34.391305 mode=downhill new step= 0.77 predicted energy= -34.391308 -------- Step 14 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00016729 0.00010918 4.68207210 2 O 8.0000 0.88098184 1.53775585 1.05269677 3 O 8.0000 1.77207637 -0.01153947 3.62937743 4 H 1.0000 0.88457479 1.53039132 2.00025158 5 H 1.0000 1.76753759 -0.00466983 2.68177352 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.652 -1.543 0.000 > a2=< 0.000 3.068 0.000 > a3=< 0.000 0.000 4.682 > a= 3.068 b= 3.068 c= 4.682 alpha= 90.000 beta= 90.000 gamma= 120.184 omega= 38.1 reciprocal lattice vectors in a.u. b1=< 1.254 0.000 0.000 > b2=< 0.630 1.084 0.000 > b3=< 0.000 0.000 0.710 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4513 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.012 -2.915 0.000 > a2=< 0.000 5.798 0.000 > a3=< 0.000 0.000 8.848 > reciprocal: b1=< 1.254 0.000 0.000 > b2=< 0.630 1.084 0.000 > b3=< 0.000 0.000 0.710 > lattice: a= 5.798 b= 5.798 c= 8.848 alpha= 90.000 beta= 90.000 gamma= 120.184 volume : 257.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61137802 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439129792E+02 -0.13912E-05 0.10732E-03 20 -0.3439130190E+02 -0.84758E-07 0.23200E-06 30 -0.3439130196E+02 -0.64053E-07 0.14151E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:33 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439130196E+02 ( -0.68783E+01/ion) total orbital energy: -0.2230872545E+01 ( -0.27886E+00/electron) hartree energy : 0.1112588241E+02 ( 0.13907E+01/electron) exc-corr energy : -0.8621750598E+01 ( -0.10777E+01/electron) ion-ion energy : -0.2333577519E+02 ( -0.46672E+01/ion) K.S. kinetic energy : 0.2427326768E+02 ( 0.30342E+01/electron) K.S. V_l energy : -0.1180588292E+02 ( -0.14757E+01/electron) K.S. V_nl energy : -0.1955280542E+01 ( -0.24441E+00/electron) K.S. V_Hart energy : 0.2225176483E+02 ( 0.27815E+01/electron) K.S. V_xc energy : -0.1092297879E+02 ( -0.13654E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1002080747E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.178> orbital energies: 0.4440592E-01 ( 1.208eV) occ=1.000 0.3184076E-01 ( 0.866eV) occ=1.000 0.3081655E-01 ( 0.839eV) occ=1.000 -0.4702400E-02 ( -0.128eV) occ=1.000 -0.9820164E-01 ( -2.672eV) occ=1.000 -0.9957782E-01 ( -2.710eV) occ=1.000 -0.5419706E+00 ( -14.748eV) occ=1.000 -0.5423056E+00 ( -14.757eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.178> orbital energies: 0.8507552E-01 ( 2.315eV) occ=1.000 0.5794585E-01 ( 1.577eV) occ=1.000 0.3252435E-01 ( 0.885eV) occ=1.000 0.1096652E-01 ( 0.298eV) occ=1.000 -0.7418374E-01 ( -2.019eV) occ=1.000 -0.1305499E+00 ( -3.552eV) occ=1.000 -0.5382175E+00 ( -14.646eV) occ=1.000 -0.5591005E+00 ( -15.214eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.178> orbital energies: 0.8436057E-01 ( 2.296eV) occ=1.000 0.6019548E-01 ( 1.638eV) occ=1.000 0.3689104E-01 ( 1.004eV) occ=1.000 0.6603761E-02 ( 0.180eV) occ=1.000 -0.7668757E-01 ( -2.087eV) occ=1.000 -0.1281373E+00 ( -3.487eV) occ=1.000 -0.5389756E+00 ( -14.666eV) occ=1.000 -0.5587247E+00 ( -15.204eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.178> orbital energies: 0.8339238E-01 ( 2.269eV) occ=1.000 0.5936295E-01 ( 1.615eV) occ=1.000 0.3700265E-01 ( 1.007eV) occ=1.000 0.7893929E-02 ( 0.215eV) occ=1.000 -0.7796005E-01 ( -2.121eV) occ=1.000 -0.1272846E+00 ( -3.464eV) occ=1.000 -0.5390138E+00 ( -14.667eV) occ=1.000 -0.5584445E+00 ( -15.196eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9619319E-01 ( 2.618eV) occ=1.000 0.9500401E-01 ( 2.585eV) occ=1.000 0.7514492E-01 ( 2.045eV) occ=1.000 0.7466465E-01 ( 2.032eV) occ=1.000 -0.5388912E-01 ( -1.466eV) occ=1.000 -0.1536577E+00 ( -4.181eV) occ=1.000 -0.5435518E+00 ( -14.791eV) occ=1.000 -0.5788396E+00 ( -15.751eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.178> orbital energies: 0.8507603E-01 ( 2.315eV) occ=1.000 0.5794459E-01 ( 1.577eV) occ=1.000 0.3252708E-01 ( 0.885eV) occ=1.000 0.1096167E-01 ( 0.298eV) occ=1.000 -0.7418399E-01 ( -2.019eV) occ=1.000 -0.1305480E+00 ( -3.552eV) occ=1.000 -0.5382170E+00 ( -14.646eV) occ=1.000 -0.5591004E+00 ( -15.214eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.178> orbital energies: 0.8602930E-01 ( 2.341eV) occ=1.000 0.5878616E-01 ( 1.600eV) occ=1.000 0.3307819E-01 ( 0.900eV) occ=1.000 0.9582729E-02 ( 0.261eV) occ=1.000 -0.7442818E-01 ( -2.025eV) occ=1.000 -0.1304226E+00 ( -3.549eV) occ=1.000 -0.5382696E+00 ( -14.647eV) occ=1.000 -0.5593058E+00 ( -15.220eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.178> orbital energies: 0.8339175E-01 ( 2.269eV) occ=1.000 0.5936438E-01 ( 1.615eV) occ=1.000 0.3700276E-01 ( 1.007eV) occ=1.000 0.7898321E-02 ( 0.215eV) occ=1.000 -0.7796640E-01 ( -2.122eV) occ=1.000 -0.1272823E+00 ( -3.464eV) occ=1.000 -0.5390147E+00 ( -14.667eV) occ=1.000 -0.5584442E+00 ( -15.196eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.178> orbital energies: 0.4440594E-01 ( 1.208eV) occ=1.000 0.3184117E-01 ( 0.866eV) occ=1.000 0.3081611E-01 ( 0.839eV) occ=1.000 -0.4702409E-02 ( -0.128eV) occ=1.000 -0.9820143E-01 ( -2.672eV) occ=1.000 -0.9957802E-01 ( -2.710eV) occ=1.000 -0.5419707E+00 ( -14.748eV) occ=1.000 -0.5423056E+00 ( -14.757eV) occ=1.000 Total BAND energy : -0.3439130196E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00002 0.00001 ) 2 O ( 0.00017 -0.00036 0.00196 ) 3 O ( -0.00021 0.00032 -0.00199 ) 4 H ( -0.00007 0.00010 -0.00254 ) 5 H ( 0.00006 -0.00012 0.00260 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.462623E-02 |F|/nion = 0.925246E-03 max|Fatom|= 0.260769E-02 ( 0.134eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4513 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4513 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4513 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00033 -0.00037 -0.00009 ) ( -0.00024 -0.00016 0.00016 ) ( -0.00016 0.00016 0.00482 ) =================================================== |S| = 0.48648E-02 pressure = 0.144E-02 au = 0.424E+00 Mbar = 0.424E+02 GPa = 0.419E+06 atm dE/da = -0.00017 dE/db = -0.00016 dE/dc = 0.00482 dE/dalpha = -0.00094 dE/dbeta = 0.00092 dE/dgamma = 0.00215 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268357E+01 main loop : 0.441998E+01 epilogue : 0.402145E+00 total : 0.750570E+01 cputime/step: 0.902037E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.198203E+00 0.404496E-02 dot products : 0.765041E+00 0.156131E-01 geodesic : 0.140049E+00 0.285815E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.269130E+00 0.549244E-02 local pseudopotentials : 0.154090E-02 0.314469E-04 non-local pseudopotentials : 0.109877E+00 0.224239E-02 hartree potentials : 0.386453E-02 0.788679E-04 ion-ion interaction : 0.209270E-01 0.427081E-03 structure factors : 0.403163E-02 0.822781E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.180038E+00 0.367425E-02 queue fft : 0.907039E+00 0.185110E-01 queue fft (serial) : 0.259097E+00 0.528769E-02 queue fft (message passing): 0.631166E+00 0.128809E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:36 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 14 -34.39130196 -1.5D-05 0.02304 0.00899 0.00207 0.00859 182.7 Forcing step in negative mode 1 eval=-1.7D-01 grad=-3.9D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:36 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4505 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4505 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4505 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.021 -2.918 0.000 > a2=< 0.000 5.807 0.000 > a3=< 0.000 0.000 8.843 > reciprocal: b1=< 1.251 0.000 0.000 > b2=< 0.629 1.082 0.000 > b3=< 0.000 0.000 0.710 > lattice: a= 5.807 b= 5.807 c= 8.843 alpha= 90.000 beta= 90.000 gamma= 120.166 volume : 257.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61295055 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.361 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.361 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:39 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439129797E+02 -0.13008E-04 0.10559E-02 20 -0.3439133157E+02 -0.56003E-06 0.16468E-05 30 -0.3439133291E+02 -0.92718E-07 0.77667E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:41 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439133291E+02 ( -0.68783E+01/ion) total orbital energy: -0.2252307966E+01 ( -0.28154E+00/electron) hartree energy : 0.1117332495E+02 ( 0.13967E+01/electron) exc-corr energy : -0.8625068269E+01 ( -0.10781E+01/electron) ion-ion energy : -0.2326789424E+02 ( -0.46536E+01/ion) K.S. kinetic energy : 0.2428772944E+02 ( 0.30360E+01/electron) K.S. V_l energy : -0.1184667847E+02 ( -0.14808E+01/electron) K.S. V_nl energy : -0.1960946092E+01 ( -0.24512E+00/electron) K.S. V_Hart energy : 0.2234664989E+02 ( 0.27933E+01/electron) K.S. V_xc energy : -0.1092726251E+02 ( -0.13659E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9833101873E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.361 0.178> orbital energies: 0.4364653E-01 ( 1.188eV) occ=1.000 0.3064814E-01 ( 0.834eV) occ=1.000 0.3036914E-01 ( 0.826eV) occ=1.000 -0.5774406E-02 ( -0.157eV) occ=1.000 -0.9988930E-01 ( -2.718eV) occ=1.000 -0.1004363E+00 ( -2.733eV) occ=1.000 -0.5441819E+00 ( -14.808eV) occ=1.000 -0.5443312E+00 ( -14.812eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.178> orbital energies: 0.8401552E-01 ( 2.286eV) occ=1.000 0.5655487E-01 ( 1.539eV) occ=1.000 0.3184551E-01 ( 0.867eV) occ=1.000 0.9750581E-02 ( 0.265eV) occ=1.000 -0.7545531E-01 ( -2.053eV) occ=1.000 -0.1316326E+00 ( -3.582eV) occ=1.000 -0.5403491E+00 ( -14.704eV) occ=1.000 -0.5609832E+00 ( -15.265eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.178> orbital energies: 0.8296373E-01 ( 2.258eV) occ=1.000 0.5864956E-01 ( 1.596eV) occ=1.000 0.3604391E-01 ( 0.981eV) occ=1.000 0.6350303E-02 ( 0.173eV) occ=1.000 -0.7858585E-01 ( -2.138eV) occ=1.000 -0.1290105E+00 ( -3.511eV) occ=1.000 -0.5411618E+00 ( -14.726eV) occ=1.000 -0.5605267E+00 ( -15.253eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.178> orbital energies: 0.8236102E-01 ( 2.241eV) occ=1.000 0.5795008E-01 ( 1.577eV) occ=1.000 0.3611669E-01 ( 0.983eV) occ=1.000 0.6851315E-02 ( 0.186eV) occ=1.000 -0.7890067E-01 ( -2.147eV) occ=1.000 -0.1286399E+00 ( -3.500eV) occ=1.000 -0.5411072E+00 ( -14.724eV) occ=1.000 -0.5603576E+00 ( -15.248eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9459961E-01 ( 2.574eV) occ=1.000 0.9398076E-01 ( 2.557eV) occ=1.000 0.7359471E-01 ( 2.003eV) occ=1.000 0.7314690E-01 ( 1.990eV) occ=1.000 -0.5513578E-01 ( -1.500eV) occ=1.000 -0.1546643E+00 ( -4.209eV) occ=1.000 -0.5455379E+00 ( -14.845eV) occ=1.000 -0.5804348E+00 ( -15.795eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.178> orbital energies: 0.8401609E-01 ( 2.286eV) occ=1.000 0.5655496E-01 ( 1.539eV) occ=1.000 0.3184613E-01 ( 0.867eV) occ=1.000 0.9748835E-02 ( 0.265eV) occ=1.000 -0.7545477E-01 ( -2.053eV) occ=1.000 -0.1316326E+00 ( -3.582eV) occ=1.000 -0.5403489E+00 ( -14.704eV) occ=1.000 -0.5609834E+00 ( -15.265eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.178> orbital energies: 0.8462016E-01 ( 2.303eV) occ=1.000 0.5725203E-01 ( 1.558eV) occ=1.000 0.3198334E-01 ( 0.870eV) occ=1.000 0.9205965E-02 ( 0.251eV) occ=1.000 -0.7557774E-01 ( -2.057eV) occ=1.000 -0.1317238E+00 ( -3.584eV) occ=1.000 -0.5404192E+00 ( -14.706eV) occ=1.000 -0.5611399E+00 ( -15.270eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.178> orbital energies: 0.8236038E-01 ( 2.241eV) occ=1.000 0.5795007E-01 ( 1.577eV) occ=1.000 0.3611668E-01 ( 0.983eV) occ=1.000 0.6852995E-02 ( 0.186eV) occ=1.000 -0.7890236E-01 ( -2.147eV) occ=1.000 -0.1286394E+00 ( -3.500eV) occ=1.000 -0.5411074E+00 ( -14.724eV) occ=1.000 -0.5603574E+00 ( -15.248eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.361 -0.178> orbital energies: 0.4364653E-01 ( 1.188eV) occ=1.000 0.3064861E-01 ( 0.834eV) occ=1.000 0.3036867E-01 ( 0.826eV) occ=1.000 -0.5774410E-02 ( -0.157eV) occ=1.000 -0.9988959E-01 ( -2.718eV) occ=1.000 -0.1004360E+00 ( -2.733eV) occ=1.000 -0.5441820E+00 ( -14.808eV) occ=1.000 -0.5443311E+00 ( -14.812eV) occ=1.000 Total BAND energy : -0.3439133291E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.277606E+01 main loop : 0.190817E+01 epilogue : 0.401215E+00 total : 0.508545E+01 cputime/step: 0.323419E-01 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.226190E+00 0.383373E-02 dot products : 0.424245E+00 0.719059E-02 geodesic : 0.173114E+00 0.293414E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.319151E+00 0.540933E-02 local pseudopotentials : 0.126123E-03 0.213769E-05 non-local pseudopotentials : 0.996957E-01 0.168976E-02 hartree potentials : 0.451350E-02 0.765000E-04 ion-ion interaction : 0.563073E-02 0.954361E-04 structure factors : 0.391197E-02 0.663045E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.206907E+00 0.350690E-02 queue fft : 0.109052E+01 0.184834E-01 queue fft (serial) : 0.311222E+00 0.527495E-02 queue fft (message passing): 0.758441E+00 0.128549E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:41 2012 <<< Line search: step= 0.90 grad=-8.9D-05 hess= 6.1D-05 energy= -34.391333 mode=downhill new step= 0.73 predicted energy= -34.391335 -------- Step 15 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00023000 0.00012498 4.68013105 2 O 8.0000 0.88390415 1.53613328 1.04902068 3 O 8.0000 1.77225945 -0.00787145 3.63106693 4 H 1.0000 0.88608481 1.53291953 1.99299104 5 H 1.0000 1.77039982 -0.00402539 2.68706878 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.656 -1.544 0.000 > a2=< 0.000 3.072 0.000 > a3=< 0.000 0.000 4.680 > a= 3.072 b= 3.072 c= 4.680 alpha= 90.000 beta= 90.000 gamma= 120.169 omega= 38.2 reciprocal lattice vectors in a.u. b1=< 1.252 0.000 0.000 > b2=< 0.629 1.082 0.000 > b3=< 0.000 0.000 0.710 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:41 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4507 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4507 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4507 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.019 -2.918 0.000 > a2=< 0.000 5.806 0.000 > a3=< 0.000 0.000 8.844 > reciprocal: b1=< 1.252 0.000 0.000 > b2=< 0.629 1.082 0.000 > b3=< 0.000 0.000 0.710 > lattice: a= 5.806 b= 5.806 c= 8.844 alpha= 90.000 beta= 90.000 gamma= 120.169 volume : 257.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.61265882 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.361 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.361 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4331 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439133367E+02 -0.45733E-06 0.36727E-04 20 -0.3439133466E+02 -0.92473E-07 0.39621E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439133466E+02 ( -0.68783E+01/ion) total orbital energy: -0.2248370675E+01 ( -0.28105E+00/electron) hartree energy : 0.1116441161E+02 ( 0.13956E+01/electron) exc-corr energy : -0.8624442463E+01 ( -0.10781E+01/electron) ion-ion energy : -0.2328056405E+02 ( -0.46561E+01/ion) K.S. kinetic energy : 0.2428512299E+02 ( 0.30356E+01/electron) K.S. V_l energy : -0.1183905743E+02 ( -0.14799E+01/electron) K.S. V_nl energy : -0.1959973520E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2232882322E+02 ( 0.27911E+01/electron) K.S. V_xc energy : -0.1092645414E+02 ( -0.13658E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9868847989E-01 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.361 0.178> orbital energies: 0.4378380E-01 ( 1.191eV) occ=1.000 0.3086476E-01 ( 0.840eV) occ=1.000 0.3044839E-01 ( 0.829eV) occ=1.000 -0.5579007E-02 ( -0.152eV) occ=1.000 -0.9957862E-01 ( -2.710eV) occ=1.000 -0.1002814E+00 ( -2.729eV) occ=1.000 -0.5437703E+00 ( -14.797eV) occ=1.000 -0.5439538E+00 ( -14.802eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.178> orbital energies: 0.8420797E-01 ( 2.291eV) occ=1.000 0.5680833E-01 ( 1.546eV) occ=1.000 0.3196869E-01 ( 0.870eV) occ=1.000 0.9972172E-02 ( 0.271eV) occ=1.000 -0.7522395E-01 ( -2.047eV) occ=1.000 -0.1314343E+00 ( -3.577eV) occ=1.000 -0.5399525E+00 ( -14.693eV) occ=1.000 -0.5606322E+00 ( -15.256eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.178> orbital energies: 0.8321946E-01 ( 2.265eV) occ=1.000 0.5893283E-01 ( 1.604eV) occ=1.000 0.3619564E-01 ( 0.985eV) occ=1.000 0.6394593E-02 ( 0.174eV) occ=1.000 -0.7823774E-01 ( -2.129eV) occ=1.000 -0.1288518E+00 ( -3.506eV) occ=1.000 -0.5407552E+00 ( -14.715eV) occ=1.000 -0.5601905E+00 ( -15.244eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.178> orbital energies: 0.8254855E-01 ( 2.246eV) occ=1.000 0.5820760E-01 ( 1.584eV) occ=1.000 0.3627658E-01 ( 0.987eV) occ=1.000 0.7042006E-02 ( 0.192eV) occ=1.000 -0.7873053E-01 ( -2.142eV) occ=1.000 -0.1283912E+00 ( -3.494eV) occ=1.000 -0.5407177E+00 ( -14.714eV) occ=1.000 -0.5600010E+00 ( -15.239eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9489228E-01 ( 2.582eV) occ=1.000 0.9416603E-01 ( 2.562eV) occ=1.000 0.7387829E-01 ( 2.010eV) occ=1.000 0.7342406E-01 ( 1.998eV) occ=1.000 -0.5490946E-01 ( -1.494eV) occ=1.000 -0.1544800E+00 ( -4.204eV) occ=1.000 -0.5451684E+00 ( -14.835eV) occ=1.000 -0.5801370E+00 ( -15.786eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.178> orbital energies: 0.8420853E-01 ( 2.291eV) occ=1.000 0.5680815E-01 ( 1.546eV) occ=1.000 0.3196972E-01 ( 0.870eV) occ=1.000 0.9969852E-02 ( 0.271eV) occ=1.000 -0.7522355E-01 ( -2.047eV) occ=1.000 -0.1314339E+00 ( -3.577eV) occ=1.000 -0.5399522E+00 ( -14.693eV) occ=1.000 -0.5606324E+00 ( -15.256eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.178> orbital energies: 0.8487821E-01 ( 2.310eV) occ=1.000 0.5753307E-01 ( 1.566eV) occ=1.000 0.3218239E-01 ( 0.876eV) occ=1.000 0.9270092E-02 ( 0.252eV) occ=1.000 -0.7536729E-01 ( -2.051eV) occ=1.000 -0.1314854E+00 ( -3.578eV) occ=1.000 -0.5400194E+00 ( -14.695eV) occ=1.000 -0.5607977E+00 ( -15.260eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.178> orbital energies: 0.8254790E-01 ( 2.246eV) occ=1.000 0.5820787E-01 ( 1.584eV) occ=1.000 0.3627657E-01 ( 0.987eV) occ=1.000 0.7044201E-02 ( 0.192eV) occ=1.000 -0.7873308E-01 ( -2.142eV) occ=1.000 -0.1283903E+00 ( -3.494eV) occ=1.000 -0.5407181E+00 ( -14.714eV) occ=1.000 -0.5600007E+00 ( -15.239eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.361 -0.178> orbital energies: 0.4378380E-01 ( 1.191eV) occ=1.000 0.3086522E-01 ( 0.840eV) occ=1.000 0.3044793E-01 ( 0.829eV) occ=1.000 -0.5579012E-02 ( -0.152eV) occ=1.000 -0.9957882E-01 ( -2.710eV) occ=1.000 -0.1002812E+00 ( -2.729eV) occ=1.000 -0.5437704E+00 ( -14.797eV) occ=1.000 -0.5439537E+00 ( -14.802eV) occ=1.000 Total BAND energy : -0.3439133466E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00001 0.00000 ) 2 O ( 0.00012 -0.00019 -0.00022 ) 3 O ( -0.00011 0.00021 0.00021 ) 4 H ( -0.00001 0.00004 0.00056 ) 5 H ( 0.00003 -0.00003 -0.00052 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.891064E-03 |F|/nion = 0.178213E-03 max|Fatom|= 0.564597E-03 ( 0.029eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4507 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4507 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4507 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00010 -0.00020 -0.00003 ) ( -0.00029 0.00023 0.00006 ) ( -0.00006 0.00006 0.00328 ) =================================================== |S| = 0.33069E-02 pressure = 0.120E-02 au = 0.354E+00 Mbar = 0.354E+02 GPa = 0.349E+06 atm dE/da = 0.00023 dE/db = 0.00023 dE/dc = 0.00328 dE/dalpha = -0.00033 dE/dbeta = 0.00032 dE/dgamma = 0.00116 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269178E+01 main loop : 0.406412E+01 epilogue : 0.404573E+00 total : 0.716047E+01 cputime/step: 0.116118E+00 ( 35 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.144421E+00 0.412631E-02 dot products : 0.735641E+00 0.210183E-01 geodesic : 0.103141E+00 0.294689E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.193805E+00 0.553728E-02 local pseudopotentials : 0.153112E-02 0.437464E-04 non-local pseudopotentials : 0.855639E-01 0.244468E-02 hartree potentials : 0.275302E-02 0.786577E-04 ion-ion interaction : 0.191381E-01 0.546803E-03 structure factors : 0.316784E-02 0.905098E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.131614E+00 0.376039E-02 queue fft : 0.648908E+00 0.185402E-01 queue fft (serial) : 0.184955E+00 0.528443E-02 queue fft (message passing): 0.451801E+00 0.129086E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:48 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 15 -34.39133466 -3.3D-05 0.00498 0.00184 0.00252 0.00751 195.0 Taking step in negative mode 1 eval=-6.1D-02 grad= 2.6D-03 step=-4.3D-02 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:48 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4506 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4506 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4506 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.240005E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.240006E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.002 -2.912 0.000 > a2=< 0.000 5.788 0.000 > a3=< 0.000 0.000 8.814 > reciprocal: b1=< 1.256 0.000 0.000 > b2=< 0.632 1.086 0.000 > b3=< 0.000 0.000 0.713 > lattice: a= 5.788 b= 5.788 c= 8.814 alpha= 90.001 beta= 89.999 gamma= 120.205 volume : 255.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61274689 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.362 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.362 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:51 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439129311E+02 -0.39410E-04 0.34847E-02 20 -0.3439139077E+02 -0.17477E-05 0.51236E-05 30 -0.3439139569E+02 -0.10272E-06 0.53499E-07 40 -0.3439139577E+02 -0.78531E-07 0.14523E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:53 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439139577E+02 ( -0.68783E+01/ion) total orbital energy: -0.2201134207E+01 ( -0.27514E+00/electron) hartree energy : 0.1107721915E+02 ( 0.13847E+01/electron) exc-corr energy : -0.8626476949E+01 ( -0.10783E+01/electron) ion-ion energy : -0.2341571005E+02 ( -0.46831E+01/ion) K.S. kinetic energy : 0.2429129276E+02 ( 0.30364E+01/electron) K.S. V_l energy : -0.1176572805E+02 ( -0.14707E+01/electron) K.S. V_nl energy : -0.1959521744E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2215443830E+02 ( 0.27693E+01/electron) K.S. V_xc energy : -0.1092914459E+02 ( -0.13661E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1029157284E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.178> orbital energies: 0.4638130E-01 ( 1.262eV) occ=1.000 0.3407451E-01 ( 0.927eV) occ=1.000 0.3247012E-01 ( 0.884eV) occ=1.000 -0.2961993E-02 ( -0.081eV) occ=1.000 -0.9625470E-01 ( -2.619eV) occ=1.000 -0.9828878E-01 ( -2.675eV) occ=1.000 -0.5401399E+00 ( -14.698eV) occ=1.000 -0.5406506E+00 ( -14.712eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.362 0.178> orbital energies: 0.8725612E-01 ( 2.374eV) occ=1.000 0.6005414E-01 ( 1.634eV) occ=1.000 0.3437701E-01 ( 0.935eV) occ=1.000 0.1312914E-01 ( 0.357eV) occ=1.000 -0.7237651E-01 ( -1.969eV) occ=1.000 -0.1291309E+00 ( -3.514eV) occ=1.000 -0.5362836E+00 ( -14.593eV) occ=1.000 -0.5577084E+00 ( -15.176eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.178> orbital energies: 0.8679284E-01 ( 2.362eV) occ=1.000 0.6247787E-01 ( 1.700eV) occ=1.000 0.3901433E-01 ( 1.062eV) occ=1.000 0.7847210E-02 ( 0.214eV) occ=1.000 -0.7439916E-01 ( -2.025eV) occ=1.000 -0.1268419E+00 ( -3.452eV) occ=1.000 -0.5370029E+00 ( -14.613eV) occ=1.000 -0.5574049E+00 ( -15.168eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.178> orbital energies: 0.8550721E-01 ( 2.327eV) occ=1.000 0.6152438E-01 ( 1.674eV) occ=1.000 0.3916904E-01 ( 1.066eV) occ=1.000 0.9771562E-02 ( 0.266eV) occ=1.000 -0.7641219E-01 ( -2.079eV) occ=1.000 -0.1256295E+00 ( -3.419eV) occ=1.000 -0.5371166E+00 ( -14.616eV) occ=1.000 -0.5570253E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9877595E-01 ( 2.688eV) occ=1.000 0.9710590E-01 ( 2.642eV) occ=1.000 0.7746525E-01 ( 2.108eV) occ=1.000 0.7694966E-01 ( 2.094eV) occ=1.000 -0.5180997E-01 ( -1.410eV) occ=1.000 -0.1521978E+00 ( -4.142eV) occ=1.000 -0.5416203E+00 ( -14.738eV) occ=1.000 -0.5777742E+00 ( -15.722eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.178> orbital energies: 0.8725996E-01 ( 2.374eV) occ=1.000 0.6005361E-01 ( 1.634eV) occ=1.000 0.3438078E-01 ( 0.936eV) occ=1.000 0.1312412E-01 ( 0.357eV) occ=1.000 -0.7237706E-01 ( -1.969eV) occ=1.000 -0.1291283E+00 ( -3.514eV) occ=1.000 -0.5362830E+00 ( -14.593eV) occ=1.000 -0.5577084E+00 ( -15.176eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.178> orbital energies: 0.8851053E-01 ( 2.409eV) occ=1.000 0.6102786E-01 ( 1.661eV) occ=1.000 0.3524497E-01 ( 0.959eV) occ=1.000 0.1108170E-01 ( 0.302eV) occ=1.000 -0.7266512E-01 ( -1.977eV) occ=1.000 -0.1288716E+00 ( -3.507eV) occ=1.000 -0.5363092E+00 ( -14.594eV) occ=1.000 -0.5579728E+00 ( -15.183eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.362 -0.178> orbital energies: 0.8550395E-01 ( 2.327eV) occ=1.000 0.6152449E-01 ( 1.674eV) occ=1.000 0.3916934E-01 ( 1.066eV) occ=1.000 0.9775808E-02 ( 0.266eV) occ=1.000 -0.7642086E-01 ( -2.080eV) occ=1.000 -0.1256261E+00 ( -3.418eV) occ=1.000 -0.5371178E+00 ( -14.616eV) occ=1.000 -0.5570247E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.178> orbital energies: 0.4638184E-01 ( 1.262eV) occ=1.000 0.3407560E-01 ( 0.927eV) occ=1.000 0.3246989E-01 ( 0.884eV) occ=1.000 -0.2962383E-02 ( -0.081eV) occ=1.000 -0.9625474E-01 ( -2.619eV) occ=1.000 -0.9828946E-01 ( -2.675eV) occ=1.000 -0.5401398E+00 ( -14.698eV) occ=1.000 -0.5406506E+00 ( -14.712eV) occ=1.000 Total BAND energy : -0.3439139577E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269337E+01 main loop : 0.229309E+01 epilogue : 0.396234E+00 total : 0.538269E+01 cputime/step: 0.327584E-01 ( 70 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.269452E+00 0.384932E-02 dot products : 0.516442E+00 0.737774E-02 geodesic : 0.235012E+00 0.335731E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.379453E+00 0.542075E-02 local pseudopotentials : 0.124931E-03 0.178473E-05 non-local pseudopotentials : 0.118992E+00 0.169989E-02 hartree potentials : 0.536561E-02 0.766516E-04 ion-ion interaction : 0.733447E-02 0.104778E-03 structure factors : 0.457954E-02 0.654220E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.244417E+00 0.349167E-02 queue fft : 0.129524E+01 0.185035E-01 queue fft (serial) : 0.369716E+00 0.528166E-02 queue fft (message passing): 0.901045E+00 0.128721E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:54 2012 <<< Line search: step= 0.90 grad=-1.3D-04 hess= 7.1D-05 energy= -34.391396 mode=accept new step= 0.90 predicted energy= -34.391396 -------- Step 16 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00010618 -0.00007517 4.66439802 2 O 8.0000 0.87764585 1.53860234 1.05369214 3 O 8.0000 1.77107472 -0.01543128 3.61082761 4 H 1.0000 0.88235517 1.52724218 1.99945527 5 H 1.0000 1.76390491 -0.00599248 2.66504244 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.647 -1.541 0.000 > a2=< 0.000 3.063 0.000 > a3=< 0.000 0.000 4.664 > a= 3.063 b= 3.063 c= 4.664 alpha= 90.001 beta= 89.999 gamma= 120.205 omega= 37.8 reciprocal lattice vectors in a.u. b1=< 1.256 0.000 0.000 > b2=< 0.632 1.086 0.000 > b3=< 0.000 0.000 0.713 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:54 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.002 -2.912 0.000 > a2=< 0.000 5.788 0.000 > a3=< 0.000 0.000 8.814 > reciprocal: b1=< 1.256 0.000 0.000 > b2=< 0.632 1.086 0.000 > b3=< 0.000 0.000 0.713 > lattice: a= 5.788 b= 5.788 c= 8.814 alpha= 90.001 beta= 89.999 gamma= 120.205 volume : 255.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61274689 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.362 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.362 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11757 waves 979 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4339 waves 361 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4336 waves 361 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4330 waves 360 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:08:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439139580E+02 -0.34502E-07 0.38864E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:08:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439139580E+02 ( -0.68783E+01/ion) total orbital energy: -0.2201132150E+01 ( -0.27514E+00/electron) hartree energy : 0.1107722137E+02 ( 0.13847E+01/electron) exc-corr energy : -0.8626477360E+01 ( -0.10783E+01/electron) ion-ion energy : -0.2341571005E+02 ( -0.46831E+01/ion) K.S. kinetic energy : 0.2429129701E+02 ( 0.30364E+01/electron) K.S. V_l energy : -0.1176572925E+02 ( -0.14707E+01/electron) K.S. V_nl energy : -0.1959524585E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2215444275E+02 ( 0.27693E+01/electron) K.S. V_xc energy : -0.1092914513E+02 ( -0.13661E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1029157158E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.178> orbital energies: 0.4638145E-01 ( 1.262eV) occ=1.000 0.3407466E-01 ( 0.927eV) occ=1.000 0.3247028E-01 ( 0.884eV) occ=1.000 -0.2961854E-02 ( -0.081eV) occ=1.000 -0.9625458E-01 ( -2.619eV) occ=1.000 -0.9828864E-01 ( -2.675eV) occ=1.000 -0.5401398E+00 ( -14.698eV) occ=1.000 -0.5406505E+00 ( -14.712eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.362 0.178> orbital energies: 0.8725630E-01 ( 2.374eV) occ=1.000 0.6005431E-01 ( 1.634eV) occ=1.000 0.3437715E-01 ( 0.935eV) occ=1.000 0.1312929E-01 ( 0.357eV) occ=1.000 -0.7237638E-01 ( -1.969eV) occ=1.000 -0.1291308E+00 ( -3.514eV) occ=1.000 -0.5362835E+00 ( -14.593eV) occ=1.000 -0.5577083E+00 ( -15.176eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.178> orbital energies: 0.8679301E-01 ( 2.362eV) occ=1.000 0.6247804E-01 ( 1.700eV) occ=1.000 0.3901450E-01 ( 1.062eV) occ=1.000 0.7847340E-02 ( 0.214eV) occ=1.000 -0.7439904E-01 ( -2.025eV) occ=1.000 -0.1268418E+00 ( -3.452eV) occ=1.000 -0.5370028E+00 ( -14.613eV) occ=1.000 -0.5574048E+00 ( -15.168eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.178> orbital energies: 0.8550738E-01 ( 2.327eV) occ=1.000 0.6152456E-01 ( 1.674eV) occ=1.000 0.3916920E-01 ( 1.066eV) occ=1.000 0.9771694E-02 ( 0.266eV) occ=1.000 -0.7641204E-01 ( -2.079eV) occ=1.000 -0.1256294E+00 ( -3.419eV) occ=1.000 -0.5371166E+00 ( -14.616eV) occ=1.000 -0.5570252E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9877613E-01 ( 2.688eV) occ=1.000 0.9710608E-01 ( 2.642eV) occ=1.000 0.7746543E-01 ( 2.108eV) occ=1.000 0.7694984E-01 ( 2.094eV) occ=1.000 -0.5180983E-01 ( -1.410eV) occ=1.000 -0.1521977E+00 ( -4.142eV) occ=1.000 -0.5416202E+00 ( -14.738eV) occ=1.000 -0.5777741E+00 ( -15.722eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.178> orbital energies: 0.8726014E-01 ( 2.374eV) occ=1.000 0.6005379E-01 ( 1.634eV) occ=1.000 0.3438092E-01 ( 0.936eV) occ=1.000 0.1312428E-01 ( 0.357eV) occ=1.000 -0.7237693E-01 ( -1.969eV) occ=1.000 -0.1291282E+00 ( -3.514eV) occ=1.000 -0.5362829E+00 ( -14.593eV) occ=1.000 -0.5577084E+00 ( -15.176eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.178> orbital energies: 0.8851070E-01 ( 2.409eV) occ=1.000 0.6102802E-01 ( 1.661eV) occ=1.000 0.3524511E-01 ( 0.959eV) occ=1.000 0.1108185E-01 ( 0.302eV) occ=1.000 -0.7266497E-01 ( -1.977eV) occ=1.000 -0.1288715E+00 ( -3.507eV) occ=1.000 -0.5363092E+00 ( -14.594eV) occ=1.000 -0.5579727E+00 ( -15.183eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.362 -0.178> orbital energies: 0.8550412E-01 ( 2.327eV) occ=1.000 0.6152466E-01 ( 1.674eV) occ=1.000 0.3916950E-01 ( 1.066eV) occ=1.000 0.9775940E-02 ( 0.266eV) occ=1.000 -0.7642072E-01 ( -2.080eV) occ=1.000 -0.1256260E+00 ( -3.418eV) occ=1.000 -0.5371177E+00 ( -14.616eV) occ=1.000 -0.5570247E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.178> orbital energies: 0.4638199E-01 ( 1.262eV) occ=1.000 0.3407575E-01 ( 0.927eV) occ=1.000 0.3247004E-01 ( 0.884eV) occ=1.000 -0.2962244E-02 ( -0.081eV) occ=1.000 -0.9625462E-01 ( -2.619eV) occ=1.000 -0.9828932E-01 ( -2.675eV) occ=1.000 -0.5401397E+00 ( -14.698eV) occ=1.000 -0.5406506E+00 ( -14.712eV) occ=1.000 Total BAND energy : -0.3439139580E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00003 0.00002 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00009 0.00008 0.00001 ) 2 O ( 0.00028 -0.00066 0.00037 ) 3 O ( -0.00041 0.00055 -0.00039 ) 4 H ( -0.00009 0.00012 -0.00114 ) 5 H ( 0.00006 -0.00015 0.00115 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.198765E-02 |F|/nion = 0.397529E-03 max|Fatom|= 0.116134E-02 ( 0.060eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4506 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4506 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4506 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00122 -0.00076 -0.00017 ) ( -0.00017 -0.00096 0.00030 ) ( -0.00030 0.00030 0.00385 ) =================================================== |S| = 0.42604E-02 pressure = 0.557E-03 au = 0.164E+00 Mbar = 0.164E+02 GPa = 0.162E+06 atm dE/da = -0.00097 dE/db = -0.00096 dE/dc = 0.00385 dE/dalpha = -0.00175 dE/dbeta = 0.00172 dE/dgamma = 0.00442 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.914980E+00 main loop : 0.298703E+01 epilogue : 0.407031E+00 total : 0.430904E+01 cputime/step: 0.597406E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.304141E-01 0.608281E-02 dot products : 0.405139E+00 0.810278E-01 geodesic : 0.667691E-02 0.133538E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.322030E-01 0.644059E-02 local pseudopotentials : 0.153542E-02 0.307083E-03 non-local pseudopotentials : 0.355072E-01 0.710144E-02 hartree potentials : 0.422478E-03 0.844955E-04 ion-ion interaction : 0.173342E-01 0.346684E-02 structure factors : 0.140187E-02 0.280374E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.281930E-01 0.563860E-02 queue fft : 0.921601E-01 0.184320E-01 queue fft (serial) : 0.263327E-01 0.526655E-02 queue fft (message passing): 0.641179E-01 0.128236E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:08:58 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 16 -34.39139580 -6.1D-05 0.01014 0.00390 0.00860 0.02978 204.7 Taking step in negative mode 1 eval=-1.3D-02 grad= 2.2D-04 step=-1.6D-02 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:08:58 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4498 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4498 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4498 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.400553E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.437368E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.487016E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.400915E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.770491E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.426841E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.493106E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.411345E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.399876E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.001 -2.911 0.000 > a2=< 0.000 5.787 0.000 > a3=< 0.000 0.000 8.792 > reciprocal: b1=< 1.256 0.000 0.000 > b2=< 0.632 1.086 0.000 > b3=< 0.000 0.000 0.715 > lattice: a= 5.787 b= 5.787 c= 8.792 alpha= 90.003 beta= 89.997 gamma= 120.206 volume : 254.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.61441236 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.362 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11701 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4297 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4302 waves 358 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4301 waves 358 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4304 waves 358 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4302 waves 358 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4301 waves 358 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4304 waves 358 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4297 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:01 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439100246E+02 -0.56523E-06 0.40615E-04 20 -0.3439100347E+02 -0.86291E-07 0.22366E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439100347E+02 ( -0.68782E+01/ion) total orbital energy: -0.2192638040E+01 ( -0.27408E+00/electron) hartree energy : 0.1106782286E+02 ( 0.13835E+01/electron) exc-corr energy : -0.8629683597E+01 ( -0.10787E+01/electron) ion-ion energy : -0.2343418696E+02 ( -0.46868E+01/ion) K.S. kinetic energy : 0.2430293857E+02 ( 0.30379E+01/electron) K.S. V_l energy : -0.1175835242E+02 ( -0.14698E+01/electron) K.S. V_nl energy : -0.1962110651E+01 ( -0.24526E+00/electron) K.S. V_Hart energy : 0.2213564572E+02 ( 0.27670E+01/electron) K.S. V_xc energy : -0.1093332798E+02 ( -0.13667E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1036148501E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.179> orbital energies: 0.4718622E-01 ( 1.284eV) occ=1.000 0.3483480E-01 ( 0.948eV) occ=1.000 0.3326479E-01 ( 0.905eV) occ=1.000 -0.2460687E-02 ( -0.067eV) occ=1.000 -0.9581641E-01 ( -2.607eV) occ=1.000 -0.9783106E-01 ( -2.662eV) occ=1.000 -0.5399399E+00 ( -14.693eV) occ=1.000 -0.5404617E+00 ( -14.707eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.362 0.179> orbital energies: 0.8803103E-01 ( 2.395eV) occ=1.000 0.6059705E-01 ( 1.649eV) occ=1.000 0.3520678E-01 ( 0.958eV) occ=1.000 0.1380157E-01 ( 0.376eV) occ=1.000 -0.7180383E-01 ( -1.954eV) occ=1.000 -0.1286920E+00 ( -3.502eV) occ=1.000 -0.5359780E+00 ( -14.585eV) occ=1.000 -0.5576146E+00 ( -15.174eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.179> orbital energies: 0.8755633E-01 ( 2.383eV) occ=1.000 0.6304076E-01 ( 1.715eV) occ=1.000 0.3988447E-01 ( 1.085eV) occ=1.000 0.8510001E-02 ( 0.232eV) occ=1.000 -0.7386891E-01 ( -2.010eV) occ=1.000 -0.1263626E+00 ( -3.439eV) occ=1.000 -0.5367009E+00 ( -14.604eV) occ=1.000 -0.5573118E+00 ( -15.165eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.179> orbital energies: 0.8626770E-01 ( 2.347eV) occ=1.000 0.6207544E-01 ( 1.689eV) occ=1.000 0.4003533E-01 ( 1.089eV) occ=1.000 0.1039594E-01 ( 0.283eV) occ=1.000 -0.7583442E-01 ( -2.064eV) occ=1.000 -0.1251883E+00 ( -3.407eV) occ=1.000 -0.5368133E+00 ( -14.608eV) occ=1.000 -0.5569315E+00 ( -15.155eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9952837E-01 ( 2.708eV) occ=1.000 0.9787563E-01 ( 2.663eV) occ=1.000 0.7807347E-01 ( 2.125eV) occ=1.000 0.7754582E-01 ( 2.110eV) occ=1.000 -0.5097241E-01 ( -1.387eV) occ=1.000 -0.1516670E+00 ( -4.127eV) occ=1.000 -0.5412398E+00 ( -14.728eV) occ=1.000 -0.5777382E+00 ( -15.721eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.179> orbital energies: 0.8803282E-01 ( 2.396eV) occ=1.000 0.6059731E-01 ( 1.649eV) occ=1.000 0.3521002E-01 ( 0.958eV) occ=1.000 0.1379504E-01 ( 0.375eV) occ=1.000 -0.7180408E-01 ( -1.954eV) occ=1.000 -0.1286902E+00 ( -3.502eV) occ=1.000 -0.5359775E+00 ( -14.585eV) occ=1.000 -0.5576150E+00 ( -15.174eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.8927753E-01 ( 2.429eV) occ=1.000 0.6159004E-01 ( 1.676eV) occ=1.000 0.3605119E-01 ( 0.981eV) occ=1.000 0.1178942E-01 ( 0.321eV) occ=1.000 -0.7203195E-01 ( -1.960eV) occ=1.000 -0.1284792E+00 ( -3.496eV) occ=1.000 -0.5359951E+00 ( -14.585eV) occ=1.000 -0.5578885E+00 ( -15.181eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.362 -0.179> orbital energies: 0.8626577E-01 ( 2.347eV) occ=1.000 0.6207545E-01 ( 1.689eV) occ=1.000 0.4003584E-01 ( 1.089eV) occ=1.000 0.1040174E-01 ( 0.283eV) occ=1.000 -0.7584206E-01 ( -2.064eV) occ=1.000 -0.1251851E+00 ( -3.406eV) occ=1.000 -0.5368142E+00 ( -14.608eV) occ=1.000 -0.5569308E+00 ( -15.155eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.179> orbital energies: 0.4718621E-01 ( 1.284eV) occ=1.000 0.3483511E-01 ( 0.948eV) occ=1.000 0.3326448E-01 ( 0.905eV) occ=1.000 -0.2460695E-02 ( -0.067eV) occ=1.000 -0.9581639E-01 ( -2.607eV) occ=1.000 -0.9783107E-01 ( -2.662eV) occ=1.000 -0.5399401E+00 ( -14.693eV) occ=1.000 -0.5404616E+00 ( -14.707eV) occ=1.000 Total BAND energy : -0.3439100347E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.270899E+01 main loop : 0.110103E+01 epilogue : 0.398814E+00 total : 0.420883E+01 cputime/step: 0.323831E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.131592E+00 0.387035E-02 dot products : 0.329031E+00 0.967738E-02 geodesic : 0.101715E+00 0.299162E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.184200E+00 0.541763E-02 local pseudopotentials : 0.125170E-03 0.368146E-05 non-local pseudopotentials : 0.566511E-01 0.166621E-02 hartree potentials : 0.263739E-02 0.775702E-04 ion-ion interaction : 0.359201E-02 0.105647E-03 structure factors : 0.245714E-02 0.722688E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.120966E+00 0.355782E-02 queue fft : 0.626572E+00 0.184286E-01 queue fft (serial) : 0.179266E+00 0.527252E-02 queue fft (message passing): 0.434810E+00 0.127885E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:02 2012 <<< Line search: step= 1.00 grad=-8.1D-05 hess= 4.7D-04 energy= -34.391003 mode=bracket new step= 0.09 predicted energy= -34.391399 -------- Step 17 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00005039 0.00002504 0.00000020 2 O 8.0000 0.87763851 1.53856701 1.05353271 3 O 8.0000 1.77104862 -0.01543596 3.60998475 4 H 1.0000 0.88232405 1.52722611 1.99911433 5 H 1.0000 1.76388663 -0.00603357 2.66438137 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.647 -1.541 0.000 > a2=< 0.000 3.063 0.000 > a3=< 0.000 0.000 4.663 > a= 3.063 b= 3.063 c= 4.663 alpha= 90.001 beta= 89.999 gamma= 120.205 omega= 37.8 reciprocal lattice vectors in a.u. b1=< 1.256 0.000 0.000 > b2=< 0.632 1.086 0.000 > b3=< 0.000 0.000 0.713 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4506 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4506 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4506 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.317562E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.239537E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.321008E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.239542E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.002 -2.912 0.000 > a2=< 0.000 5.788 0.000 > a3=< 0.000 0.000 8.813 > reciprocal: b1=< 1.256 0.000 0.000 > b2=< 0.632 1.086 0.000 > b3=< 0.000 0.000 0.713 > lattice: a= 5.788 b= 5.788 c= 8.813 alpha= 90.001 beta= 89.999 gamma= 120.205 volume : 255.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61288915 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.362 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.362 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11701 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4297 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4299 waves 358 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4299 waves 358 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4297 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:05 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439093101E+02 -0.44427E-06 0.33303E-04 20 -0.3439093169E+02 -0.85022E-07 0.15740E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:06 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439093169E+02 ( -0.68782E+01/ion) total orbital energy: -0.2200281229E+01 ( -0.27504E+00/electron) hartree energy : 0.1107608737E+02 ( 0.13845E+01/electron) exc-corr energy : -0.8626626637E+01 ( -0.10783E+01/electron) ion-ion energy : -0.2341728673E+02 ( -0.46835E+01/ion) K.S. kinetic energy : 0.2429098430E+02 ( 0.30364E+01/electron) K.S. V_l energy : -0.1176475064E+02 ( -0.14706E+01/electron) K.S. V_nl energy : -0.1959079639E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2215217474E+02 ( 0.27690E+01/electron) K.S. V_xc energy : -0.1092935028E+02 ( -0.13662E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1029602502E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.178> orbital energies: 0.4645439E-01 ( 1.264eV) occ=1.000 0.3415674E-01 ( 0.929eV) occ=1.000 0.3255301E-01 ( 0.886eV) occ=1.000 -0.2901808E-02 ( -0.079eV) occ=1.000 -0.9620218E-01 ( -2.618eV) occ=1.000 -0.9823927E-01 ( -2.673eV) occ=1.000 -0.5401452E+00 ( -14.698eV) occ=1.000 -0.5406573E+00 ( -14.712eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.362 0.178> orbital energies: 0.8733688E-01 ( 2.377eV) occ=1.000 0.6011478E-01 ( 1.636eV) occ=1.000 0.3446579E-01 ( 0.938eV) occ=1.000 0.1318984E-01 ( 0.359eV) occ=1.000 -0.7230562E-01 ( -1.968eV) occ=1.000 -0.1290816E+00 ( -3.513eV) occ=1.000 -0.5362804E+00 ( -14.593eV) occ=1.000 -0.5577218E+00 ( -15.177eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.178> orbital energies: 0.8689660E-01 ( 2.365eV) occ=1.000 0.6254540E-01 ( 1.702eV) occ=1.000 0.3910465E-01 ( 1.064eV) occ=1.000 0.7924597E-02 ( 0.216eV) occ=1.000 -0.7434067E-01 ( -2.023eV) occ=1.000 -0.1267820E+00 ( -3.450eV) occ=1.000 -0.5369987E+00 ( -14.613eV) occ=1.000 -0.5574187E+00 ( -15.168eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.178> orbital energies: 0.8559518E-01 ( 2.329eV) occ=1.000 0.6157540E-01 ( 1.676eV) occ=1.000 0.3925367E-01 ( 1.068eV) occ=1.000 0.9837832E-02 ( 0.268eV) occ=1.000 -0.7635318E-01 ( -2.078eV) occ=1.000 -0.1255733E+00 ( -3.417eV) occ=1.000 -0.5371133E+00 ( -14.616eV) occ=1.000 -0.5570387E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9887079E-01 ( 2.690eV) occ=1.000 0.9721233E-01 ( 2.645eV) occ=1.000 0.7755402E-01 ( 2.110eV) occ=1.000 0.7702300E-01 ( 2.096eV) occ=1.000 -0.5167792E-01 ( -1.406eV) occ=1.000 -0.1521191E+00 ( -4.139eV) occ=1.000 -0.5416090E+00 ( -14.738eV) occ=1.000 -0.5777880E+00 ( -15.723eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.178> orbital energies: 0.8733795E-01 ( 2.377eV) occ=1.000 0.6011384E-01 ( 1.636eV) occ=1.000 0.3446945E-01 ( 0.938eV) occ=1.000 0.1318314E-01 ( 0.359eV) occ=1.000 -0.7230616E-01 ( -1.968eV) occ=1.000 -0.1290791E+00 ( -3.512eV) occ=1.000 -0.5362798E+00 ( -14.593eV) occ=1.000 -0.5577218E+00 ( -15.177eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.178> orbital energies: 0.8860010E-01 ( 2.411eV) occ=1.000 0.6110819E-01 ( 1.663eV) occ=1.000 0.3533795E-01 ( 0.962eV) occ=1.000 0.1115474E-01 ( 0.304eV) occ=1.000 -0.7257825E-01 ( -1.975eV) occ=1.000 -0.1288340E+00 ( -3.506eV) occ=1.000 -0.5363053E+00 ( -14.594eV) occ=1.000 -0.5579862E+00 ( -15.184eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.362 -0.178> orbital energies: 0.8559397E-01 ( 2.329eV) occ=1.000 0.6157662E-01 ( 1.676eV) occ=1.000 0.3925414E-01 ( 1.068eV) occ=1.000 0.9843718E-02 ( 0.268eV) occ=1.000 -0.7636175E-01 ( -2.078eV) occ=1.000 -0.1255699E+00 ( -3.417eV) occ=1.000 -0.5371144E+00 ( -14.616eV) occ=1.000 -0.5570382E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.178> orbital energies: 0.4645438E-01 ( 1.264eV) occ=1.000 0.3415707E-01 ( 0.929eV) occ=1.000 0.3255268E-01 ( 0.886eV) occ=1.000 -0.2901819E-02 ( -0.079eV) occ=1.000 -0.9620188E-01 ( -2.618eV) occ=1.000 -0.9823954E-01 ( -2.673eV) occ=1.000 -0.5401453E+00 ( -14.698eV) occ=1.000 -0.5406572E+00 ( -14.712eV) occ=1.000 Total BAND energy : -0.3439093169E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00003 0.00002 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00009 0.00007 0.00001 ) 2 O ( 0.00027 -0.00064 0.00014 ) 3 O ( -0.00040 0.00054 -0.00016 ) 4 H ( -0.00010 0.00012 -0.00103 ) 5 H ( 0.00005 -0.00015 0.00104 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.178065E-02 |F|/nion = 0.356131E-03 max|Fatom|= 0.104935E-02 ( 0.054eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4506 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4506 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4506 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00113 -0.00071 -0.00017 ) ( -0.00016 -0.00089 0.00030 ) ( -0.00031 0.00031 0.00392 ) =================================================== |S| = 0.42729E-02 pressure = 0.631E-03 au = 0.186E+00 Mbar = 0.186E+02 GPa = 0.183E+06 atm dE/da = -0.00090 dE/db = -0.00089 dE/dc = 0.00392 dE/dalpha = -0.00180 dE/dbeta = 0.00177 dE/dgamma = 0.00410 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269072E+01 main loop : 0.388021E+01 epilogue : 0.403667E+00 total : 0.697460E+01 cputime/step: 0.121257E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.132861E+00 0.415192E-02 dot products : 0.716350E+00 0.223859E-01 geodesic : 0.948136E-01 0.296292E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.177481E+00 0.554628E-02 local pseudopotentials : 0.148964E-02 0.465512E-04 non-local pseudopotentials : 0.787821E-01 0.246194E-02 hartree potentials : 0.253606E-02 0.792518E-04 ion-ion interaction : 0.191803E-01 0.599384E-03 structure factors : 0.303289E-02 0.947779E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.121506E+00 0.379707E-02 queue fft : 0.589880E+00 0.184337E-01 queue fft (serial) : 0.168955E+00 0.527983E-02 queue fft (message passing): 0.409217E+00 0.127880E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:09 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 17 -34.39093169 4.6D-04 0.00914 0.00351 0.00042 0.00190 216.0 ok Forcing step in negative mode 1 eval=-3.9D-02 grad=-1.9D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:09 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4499 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4499 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4499 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.247396E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.247389E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.008 -2.914 0.000 > a2=< 0.000 5.794 0.000 > a3=< 0.000 0.000 8.807 > reciprocal: b1=< 1.255 0.000 0.000 > b2=< 0.631 1.084 0.000 > b3=< 0.000 0.000 0.713 > lattice: a= 5.794 b= 5.794 c= 8.807 alpha= 90.002 beta= 89.998 gamma= 120.192 volume : 255.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61418613 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11701 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4295 waves 357 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4300 waves 358 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4300 waves 358 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4295 waves 357 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:12 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439095605E+02 -0.44365E-05 0.36804E-03 20 -0.3439096755E+02 -0.20020E-06 0.53911E-06 30 -0.3439096790E+02 -0.83579E-07 0.12834E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439096790E+02 ( -0.68782E+01/ion) total orbital energy: -0.2212607615E+01 ( -0.27658E+00/electron) hartree energy : 0.1110167768E+02 ( 0.13877E+01/electron) exc-corr energy : -0.8627782077E+01 ( -0.10785E+01/electron) ion-ion energy : -0.2337975082E+02 ( -0.46760E+01/ion) K.S. kinetic energy : 0.2429610912E+02 ( 0.30370E+01/electron) K.S. V_l energy : -0.1178672048E+02 ( -0.14733E+01/electron) K.S. V_nl energy : -0.1961203778E+01 ( -0.24515E+00/electron) K.S. V_Hart energy : 0.2220335535E+02 ( 0.27754E+01/electron) K.S. V_xc energy : -0.1093085029E+02 ( -0.13664E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1018854165E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.178> orbital energies: 0.4600150E-01 ( 1.252eV) occ=1.000 0.3344926E-01 ( 0.910eV) occ=1.000 0.3229693E-01 ( 0.879eV) occ=1.000 -0.3575510E-02 ( -0.097eV) occ=1.000 -0.9716154E-01 ( -2.644eV) occ=1.000 -0.9870531E-01 ( -2.686eV) occ=1.000 -0.5413599E+00 ( -14.731eV) occ=1.000 -0.5417594E+00 ( -14.742eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.178> orbital energies: 0.8665888E-01 ( 2.358eV) occ=1.000 0.5920925E-01 ( 1.611eV) occ=1.000 0.3409035E-01 ( 0.928eV) occ=1.000 0.1245232E-01 ( 0.339eV) occ=1.000 -0.7302415E-01 ( -1.987eV) occ=1.000 -0.1296556E+00 ( -3.528eV) occ=1.000 -0.5374304E+00 ( -14.624eV) occ=1.000 -0.5587417E+00 ( -15.204eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.178> orbital energies: 0.8600469E-01 ( 2.340eV) occ=1.000 0.6154249E-01 ( 1.675eV) occ=1.000 0.3861398E-01 ( 1.051eV) occ=1.000 0.7775002E-02 ( 0.212eV) occ=1.000 -0.7543747E-01 ( -2.053eV) occ=1.000 -0.1272265E+00 ( -3.462eV) occ=1.000 -0.5381815E+00 ( -14.645eV) occ=1.000 -0.5583878E+00 ( -15.195eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.178> orbital energies: 0.8493581E-01 ( 2.311eV) occ=1.000 0.6065850E-01 ( 1.651eV) occ=1.000 0.3873232E-01 ( 1.054eV) occ=1.000 0.9214252E-02 ( 0.251eV) occ=1.000 -0.7686436E-01 ( -2.092eV) occ=1.000 -0.1263144E+00 ( -3.437eV) occ=1.000 -0.5382396E+00 ( -14.646eV) occ=1.000 -0.5580776E+00 ( -15.186eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9784952E-01 ( 2.663eV) occ=1.000 0.9653669E-01 ( 2.627eV) occ=1.000 0.7654922E-01 ( 2.083eV) occ=1.000 0.7604492E-01 ( 2.069eV) occ=1.000 -0.5233818E-01 ( -1.424eV) occ=1.000 -0.1526219E+00 ( -4.153eV) occ=1.000 -0.5426508E+00 ( -14.766eV) occ=1.000 -0.5786288E+00 ( -15.745eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.178> orbital energies: 0.8666012E-01 ( 2.358eV) occ=1.000 0.5920921E-01 ( 1.611eV) occ=1.000 0.3409278E-01 ( 0.928eV) occ=1.000 0.1244748E-01 ( 0.339eV) occ=1.000 -0.7302414E-01 ( -1.987eV) occ=1.000 -0.1296544E+00 ( -3.528eV) occ=1.000 -0.5374300E+00 ( -14.624eV) occ=1.000 -0.5587420E+00 ( -15.204eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.178> orbital energies: 0.8770137E-01 ( 2.386eV) occ=1.000 0.6011211E-01 ( 1.636eV) occ=1.000 0.3470677E-01 ( 0.944eV) occ=1.000 0.1091152E-01 ( 0.297eV) occ=1.000 -0.7320384E-01 ( -1.992eV) occ=1.000 -0.1295458E+00 ( -3.525eV) occ=1.000 -0.5374644E+00 ( -14.625eV) occ=1.000 -0.5589756E+00 ( -15.211eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.178> orbital energies: 0.8493444E-01 ( 2.311eV) occ=1.000 0.6065873E-01 ( 1.651eV) occ=1.000 0.3873252E-01 ( 1.054eV) occ=1.000 0.9218667E-02 ( 0.251eV) occ=1.000 -0.7687000E-01 ( -2.092eV) occ=1.000 -0.1263121E+00 ( -3.437eV) occ=1.000 -0.5382403E+00 ( -14.646eV) occ=1.000 -0.5580771E+00 ( -15.186eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.178> orbital energies: 0.4600150E-01 ( 1.252eV) occ=1.000 0.3344959E-01 ( 0.910eV) occ=1.000 0.3229658E-01 ( 0.879eV) occ=1.000 -0.3575519E-02 ( -0.097eV) occ=1.000 -0.9716159E-01 ( -2.644eV) occ=1.000 -0.9870525E-01 ( -2.686eV) occ=1.000 -0.5413601E+00 ( -14.731eV) occ=1.000 -0.5417593E+00 ( -14.742eV) occ=1.000 Total BAND energy : -0.3439096790E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269128E+01 main loop : 0.171937E+01 epilogue : 0.399917E+00 total : 0.481056E+01 cputime/step: 0.324409E-01 ( 53 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.204156E+00 0.385201E-02 dot products : 0.391688E+00 0.739033E-02 geodesic : 0.158068E+00 0.298241E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.288942E+00 0.545174E-02 local pseudopotentials : 0.125170E-03 0.236169E-05 non-local pseudopotentials : 0.886829E-01 0.167326E-02 hartree potentials : 0.402260E-02 0.758981E-04 ion-ion interaction : 0.552821E-02 0.104306E-03 structure factors : 0.438379E-02 0.827131E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.186924E+00 0.352686E-02 queue fft : 0.979243E+00 0.184763E-01 queue fft (serial) : 0.281139E+00 0.530450E-02 queue fft (message passing): 0.679928E+00 0.128288E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:14 2012 <<< Line search: step= 0.50 grad=-1.1D-04 hess= 7.1D-05 energy= -34.390968 mode=downhill new step= 0.76 predicted energy= -34.390973 -------- Step 18 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00011838 0.00007651 0.00001270 2 O 8.0000 0.88127070 1.53729650 1.04924670 3 O 8.0000 1.77196127 -0.01130951 3.61010271 4 H 1.0000 0.88422722 1.53062686 1.99182426 5 H 1.0000 1.76776462 -0.00547176 2.66752975 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.652 -1.543 0.000 > a2=< 0.000 3.068 0.000 > a3=< 0.000 0.000 4.659 > a= 3.068 b= 3.068 c= 4.659 alpha= 90.003 beta= 89.997 gamma= 120.186 omega= 37.9 reciprocal lattice vectors in a.u. b1=< 1.254 0.000 0.000 > b2=< 0.630 1.084 0.000 > b3=< 0.000 0.000 0.714 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4496 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.012 -2.915 0.000 > a2=< 0.000 5.798 0.000 > a3=< 0.000 0.000 8.805 > reciprocal: b1=< 1.254 0.000 0.000 > b2=< 0.630 1.084 0.000 > b3=< 0.000 0.000 0.714 > lattice: a= 5.798 b= 5.798 c= 8.805 alpha= 90.003 beta= 89.997 gamma= 120.186 volume : 255.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61485871 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.178> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.178> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.178> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.178> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.178> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.178> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.178> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11701 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4295 waves 357 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4300 waves 358 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4300 waves 358 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4295 waves 357 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:17 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439097353E+02 -0.11877E-05 0.99645E-04 20 -0.3439097697E+02 -0.71730E-07 0.17111E-06 30 -0.3439097703E+02 -0.53996E-07 0.93423E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:19 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439097703E+02 ( -0.68782E+01/ion) total orbital energy: -0.2218962035E+01 ( -0.27737E+00/electron) hartree energy : 0.1111509039E+02 ( 0.13894E+01/electron) exc-corr energy : -0.8628384779E+01 ( -0.10785E+01/electron) ion-ion energy : -0.2336017403E+02 ( -0.46720E+01/ion) K.S. kinetic energy : 0.2429887503E+02 ( 0.30374E+01/electron) K.S. V_l energy : -0.1179820538E+02 ( -0.14748E+01/electron) K.S. V_nl energy : -0.1962426508E+01 ( -0.24530E+00/electron) K.S. V_Hart energy : 0.2223018078E+02 ( 0.27788E+01/electron) K.S. V_xc energy : -0.1093163421E+02 ( -0.13665E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1013250743E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.178> orbital energies: 0.4576859E-01 ( 1.245eV) occ=1.000 0.3308260E-01 ( 0.900eV) occ=1.000 0.3216991E-01 ( 0.875eV) occ=1.000 -0.3923807E-02 ( -0.107eV) occ=1.000 -0.9766089E-01 ( -2.658eV) occ=1.000 -0.9894260E-01 ( -2.692eV) occ=1.000 -0.5419895E+00 ( -14.748eV) occ=1.000 -0.5423299E+00 ( -14.758eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.178> orbital energies: 0.8631162E-01 ( 2.349eV) occ=1.000 0.5874372E-01 ( 1.599eV) occ=1.000 0.3389936E-01 ( 0.922eV) occ=1.000 0.1207169E-01 ( 0.328eV) occ=1.000 -0.7339355E-01 ( -1.997eV) occ=1.000 -0.1299523E+00 ( -3.536eV) occ=1.000 -0.5380257E+00 ( -14.641eV) occ=1.000 -0.5592705E+00 ( -15.219eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.178> orbital energies: 0.8554834E-01 ( 2.328eV) occ=1.000 0.6102702E-01 ( 1.661eV) occ=1.000 0.3836398E-01 ( 1.044eV) occ=1.000 0.7701923E-02 ( 0.210eV) occ=1.000 -0.7600575E-01 ( -2.068eV) occ=1.000 -0.1274544E+00 ( -3.468eV) occ=1.000 -0.5387940E+00 ( -14.661eV) occ=1.000 -0.5588901E+00 ( -15.208eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.178> orbital energies: 0.8459758E-01 ( 2.302eV) occ=1.000 0.6018691E-01 ( 1.638eV) occ=1.000 0.3846736E-01 ( 1.047eV) occ=1.000 0.8891626E-02 ( 0.242eV) occ=1.000 -0.7712547E-01 ( -2.099eV) occ=1.000 -0.1266983E+00 ( -3.448eV) occ=1.000 -0.5388225E+00 ( -14.662eV) occ=1.000 -0.5586163E+00 ( -15.201eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.178> orbital energies: 0.9732261E-01 ( 2.648eV) occ=1.000 0.9619074E-01 ( 2.618eV) occ=1.000 0.7603238E-01 ( 2.069eV) occ=1.000 0.7554061E-01 ( 2.056eV) occ=1.000 -0.5267669E-01 ( -1.433eV) occ=1.000 -0.1528820E+00 ( -4.160eV) occ=1.000 -0.5431902E+00 ( -14.781eV) occ=1.000 -0.5790651E+00 ( -15.757eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.178> orbital energies: 0.8631294E-01 ( 2.349eV) occ=1.000 0.5874415E-01 ( 1.599eV) occ=1.000 0.3390114E-01 ( 0.923eV) occ=1.000 0.1206784E-01 ( 0.328eV) occ=1.000 -0.7339328E-01 ( -1.997eV) occ=1.000 -0.1299517E+00 ( -3.536eV) occ=1.000 -0.5380254E+00 ( -14.641eV) occ=1.000 -0.5592709E+00 ( -15.219eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.178> orbital energies: 0.8724212E-01 ( 2.374eV) occ=1.000 0.5959959E-01 ( 1.622eV) occ=1.000 0.3438108E-01 ( 0.936eV) occ=1.000 0.1079426E-01 ( 0.294eV) occ=1.000 -0.7352738E-01 ( -2.001eV) occ=1.000 -0.1299142E+00 ( -3.535eV) occ=1.000 -0.5380645E+00 ( -14.642eV) occ=1.000 -0.5594887E+00 ( -15.225eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.178> orbital energies: 0.8459615E-01 ( 2.302eV) occ=1.000 0.6018663E-01 ( 1.638eV) occ=1.000 0.3846747E-01 ( 1.047eV) occ=1.000 0.8895226E-02 ( 0.242eV) occ=1.000 -0.7712959E-01 ( -2.099eV) occ=1.000 -0.1266966E+00 ( -3.448eV) occ=1.000 -0.5388230E+00 ( -14.662eV) occ=1.000 -0.5586159E+00 ( -15.201eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.178> orbital energies: 0.4576860E-01 ( 1.245eV) occ=1.000 0.3308292E-01 ( 0.900eV) occ=1.000 0.3216957E-01 ( 0.875eV) occ=1.000 -0.3923813E-02 ( -0.107eV) occ=1.000 -0.9766112E-01 ( -2.658eV) occ=1.000 -0.9894236E-01 ( -2.692eV) occ=1.000 -0.5419896E+00 ( -14.748eV) occ=1.000 -0.5423298E+00 ( -14.758eV) occ=1.000 Total BAND energy : -0.3439097703E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00003 0.00001 ) 2 O ( 0.00010 -0.00024 -0.00164 ) 3 O ( -0.00015 0.00020 0.00164 ) 4 H ( -0.00004 0.00003 0.00173 ) 5 H ( 0.00001 -0.00005 -0.00174 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.339633E-02 |F|/nion = 0.679266E-03 max|Fatom|= 0.174214E-02 ( 0.090eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4496 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4496 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4496 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00050 -0.00045 -0.00010 ) ( -0.00023 -0.00031 0.00018 ) ( -0.00018 0.00019 0.00246 ) =================================================== |S| = 0.25993E-02 pressure = 0.548E-03 au = 0.161E+00 Mbar = 0.161E+02 GPa = 0.159E+06 atm dE/da = -0.00032 dE/db = -0.00031 dE/dc = 0.00246 dE/dalpha = -0.00108 dE/dbeta = 0.00106 dE/dgamma = 0.00261 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267796E+01 main loop : 0.517930E+01 epilogue : 0.429250E+00 total : 0.828652E+01 cputime/step: 0.105700E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.197882E+00 0.403841E-02 dot products : 0.773544E+00 0.157866E-01 geodesic : 0.144529E+00 0.294957E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.269319E+00 0.549630E-02 local pseudopotentials : 0.152373E-02 0.310966E-04 non-local pseudopotentials : 0.108154E+00 0.220723E-02 hartree potentials : 0.376892E-02 0.769168E-04 ion-ion interaction : 0.210938E-01 0.430487E-03 structure factors : 0.407169E-02 0.830956E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.179989E+00 0.367325E-02 queue fft : 0.906034E+00 0.184905E-01 queue fft (serial) : 0.259956E+00 0.530523E-02 queue fft (message passing): 0.629018E+00 0.128371E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:23 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -34.39097703 -4.5D-05 0.01533 0.00657 0.00366 0.01034 229.1 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:23 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4451 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4451 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4451 - - filtered - Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs new_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs converting : 24x 24x 42 --> 24x 24x 40 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.211587E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.273899E-04 ( 0.799997E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.280003E-04 ( 0.799997E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.273789E-04 ( 0.799997E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.313572E-04 ( 0.799997E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.273899E-04 ( 0.799997E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.281377E-04 ( 0.799997E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.273790E-04 ( 0.799997E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.211587E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.924 -2.881 0.000 > a2=< 0.000 5.706 0.000 > a3=< 0.001 -0.001 8.667 > reciprocal: b1=< 1.276 0.000 0.000 > b2=< 0.644 1.101 0.000 > b3=< 0.000 0.000 0.725 > lattice: a= 5.705 b= 5.706 c= 8.667 alpha= 90.008 beta= 89.993 gamma= 120.333 volume : 243.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61408498 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.640 0.367 0.181> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.215 0.367 0.181> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.211 0.367 0.181> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.425 0.000 0.181> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.181> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.425 0.000 -0.181> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.211 -0.367 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.215 0.367 -0.181> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.640 0.367 -0.181> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11301 waves 941 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4136 waves 344 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4112 waves 342 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4107 waves 342 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4112 waves 342 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4086 waves 340 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4112 waves 342 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4107 waves 342 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4112 waves 342 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4136 waves 344 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:25 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438692055E+02 -0.38644E-03 0.35567E-01 20 -0.3438788992E+02 -0.17277E-04 0.45826E-04 30 -0.3438793823E+02 -0.95788E-06 0.50474E-06 40 -0.3438794115E+02 -0.96952E-07 0.56391E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438794115E+02 ( -0.68776E+01/ion) total orbital energy: -0.1999865345E+01 ( -0.24998E+00/electron) hartree energy : 0.1077914826E+02 ( 0.13474E+01/electron) exc-corr energy : -0.8650834292E+01 ( -0.10814E+01/electron) ion-ion energy : -0.2391866506E+02 ( -0.47837E+01/ion) K.S. kinetic energy : 0.2437063839E+02 ( 0.30463E+01/electron) K.S. V_l energy : -0.1151238631E+02 ( -0.14390E+01/electron) K.S. V_nl energy : -0.1963750278E+01 ( -0.24547E+00/electron) K.S. V_Hart energy : 0.2155829653E+02 ( 0.26948E+01/electron) K.S. V_xc energy : -0.1096057181E+02 ( -0.13701E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1181098264E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.640 0.367 0.181> orbital energies: 0.5883393E-01 ( 1.601eV) occ=1.000 0.4798517E-01 ( 1.306eV) occ=1.000 0.4300128E-01 ( 1.170eV) occ=1.000 0.7963405E-02 ( 0.217eV) occ=1.000 -0.8325591E-01 ( -2.266eV) occ=1.000 -0.8896400E-01 ( -2.421eV) occ=1.000 -0.5263496E+00 ( -14.323eV) occ=1.000 -0.5280013E+00 ( -14.368eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.215 0.367 0.181> orbital energies: 0.1016350E+00 ( 2.766eV) occ=1.000 0.7399760E-01 ( 2.014eV) occ=1.000 0.4635830E-01 ( 1.261eV) occ=1.000 0.2627977E-01 ( 0.715eV) occ=1.000 -0.5978862E-01 ( -1.627eV) occ=1.000 -0.1195371E+00 ( -3.253eV) occ=1.000 -0.5222560E+00 ( -14.211eV) occ=1.000 -0.5468168E+00 ( -14.880eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.211 0.367 0.181> orbital energies: 0.1027546E+00 ( 2.796eV) occ=1.000 0.7736898E-01 ( 2.105eV) occ=1.000 0.5208590E-01 ( 1.417eV) occ=1.000 0.1627663E-01 ( 0.443eV) occ=1.000 -0.5896222E-01 ( -1.604eV) occ=1.000 -0.1179518E+00 ( -3.210eV) occ=1.000 -0.5227432E+00 ( -14.225eV) occ=1.000 -0.5469898E+00 ( -14.884eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.425 0.000 0.181> orbital energies: 0.9941830E-01 ( 2.705eV) occ=1.000 0.7572756E-01 ( 2.061eV) occ=1.000 0.5267601E-01 ( 1.433eV) occ=1.000 0.2177975E-01 ( 0.593eV) occ=1.000 -0.6537929E-01 ( -1.779eV) occ=1.000 -0.1146943E+00 ( -3.121eV) occ=1.000 -0.5233296E+00 ( -14.241eV) occ=1.000 -0.5459516E+00 ( -14.856eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.181> orbital energies: 0.1159468E+00 ( 3.155eV) occ=1.000 0.1114274E+00 ( 3.032eV) occ=1.000 0.9262718E-01 ( 2.521eV) occ=1.000 0.9185494E-01 ( 2.500eV) occ=1.000 -0.3706614E-01 ( -1.009eV) occ=1.000 -0.1428187E+00 ( -3.886eV) occ=1.000 -0.5281317E+00 ( -14.371eV) occ=1.000 -0.5693509E+00 ( -15.493eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.425 0.000 -0.181> orbital energies: 0.1016230E+00 ( 2.765eV) occ=1.000 0.7398048E-01 ( 2.013eV) occ=1.000 0.4636330E-01 ( 1.262eV) occ=1.000 0.2627422E-01 ( 0.715eV) occ=1.000 -0.5979109E-01 ( -1.627eV) occ=1.000 -0.1195248E+00 ( -3.252eV) occ=1.000 -0.5222531E+00 ( -14.211eV) occ=1.000 -0.5468124E+00 ( -14.880eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.211 -0.367 0.181> orbital energies: 0.1046956E+00 ( 2.849eV) occ=1.000 0.7574248E-01 ( 2.061eV) occ=1.000 0.4904764E-01 ( 1.335eV) occ=1.000 0.2062113E-01 ( 0.561eV) occ=1.000 -0.6039831E-01 ( -1.644eV) occ=1.000 -0.1184942E+00 ( -3.224eV) occ=1.000 -0.5221044E+00 ( -14.207eV) occ=1.000 -0.5474963E+00 ( -14.898eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.215 0.367 -0.181> orbital energies: 0.9943002E-01 ( 2.706eV) occ=1.000 0.7574613E-01 ( 2.061eV) occ=1.000 0.5268117E-01 ( 1.434eV) occ=1.000 0.2178154E-01 ( 0.593eV) occ=1.000 -0.6539760E-01 ( -1.780eV) occ=1.000 -0.1146926E+00 ( -3.121eV) occ=1.000 -0.5233339E+00 ( -14.241eV) occ=1.000 -0.5459548E+00 ( -14.856eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.640 0.367 -0.181> orbital energies: 0.5883284E-01 ( 1.601eV) occ=1.000 0.4798633E-01 ( 1.306eV) occ=1.000 0.4300098E-01 ( 1.170eV) occ=1.000 0.7963190E-02 ( 0.217eV) occ=1.000 -0.8324998E-01 ( -2.265eV) occ=1.000 -0.8896957E-01 ( -2.421eV) occ=1.000 -0.5263496E+00 ( -14.323eV) occ=1.000 -0.5280013E+00 ( -14.368eV) occ=1.000 Total BAND energy : -0.3438794115E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.280117E+01 main loop : 0.278394E+01 epilogue : 0.380725E+00 total : 0.596584E+01 cputime/step: 0.323714E-01 ( 86 evalulations, 39 linesearches) Time spent doing total step FFTs : 0.306017E+00 0.355833E-02 dot products : 0.828788E+00 0.963707E-02 geodesic : 0.433830E+00 0.504454E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.442187E+00 0.514171E-02 local pseudopotentials : 0.120878E-03 0.140556E-05 non-local pseudopotentials : 0.137637E+00 0.160043E-02 hartree potentials : 0.650239E-02 0.756092E-04 ion-ion interaction : 0.755692E-02 0.878711E-04 structure factors : 0.604223E-02 0.702585E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.293920E+00 0.341767E-02 queue fft : 0.145667E+01 0.169380E-01 queue fft (serial) : 0.340766E+00 0.396240E-02 queue fft (message passing): 0.108792E+01 0.126502E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:29 2012 <<< Line search: step= 0.90 grad=-4.0D-04 hess= 4.2D-03 energy= -34.387941 mode=bracket new step= 0.05 predicted energy= -34.390987 -------- Step 19 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00007888 0.00004490 0.00000394 2 O 8.0000 0.87984997 1.53727592 1.04945939 3 O 8.0000 1.77120439 -0.01274127 3.60601713 4 H 1.0000 0.88324317 1.52913601 1.99214442 5 H 1.0000 1.76603876 -0.00592217 2.66331993 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.650 -1.542 0.000 > a2=< 0.000 3.066 0.000 > a3=< 0.000 0.000 4.655 > a= 3.066 b= 3.066 c= 4.655 alpha= 90.003 beta= 89.997 gamma= 120.194 omega= 37.8 reciprocal lattice vectors in a.u. b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.714 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4496 - - filtered - Error reading psi - bad grid nfft : 24 24 40 ngrid: 24 24 42 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid nfft : 24 24 40 ngrid: 24 24 42 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs new_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs converting : 24x 24x 40 --> 24x 24x 42 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.007 -2.913 0.000 > a2=< 0.000 5.793 0.000 > a3=< 0.000 0.000 8.797 > reciprocal: b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.714 > lattice: a= 5.793 b= 5.793 c= 8.797 alpha= 90.003 beta= 89.997 gamma= 120.194 volume : 255.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61481769 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.362 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11717 waves 976 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4305 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4312 waves 359 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4311 waves 359 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4312 waves 359 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4277 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4312 waves 359 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4311 waves 359 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4312 waves 359 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4305 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439015186E+02 -0.36789E-03 0.30500E-01 20 -0.3439105872E+02 -0.16632E-04 0.44844E-04 30 -0.3439110562E+02 -0.96446E-06 0.47363E-06 40 -0.3439110868E+02 -0.80135E-07 0.67029E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439110868E+02 ( -0.68782E+01/ion) total orbital energy: -0.2207666153E+01 ( -0.27596E+00/electron) hartree energy : 0.1109700292E+02 ( 0.13871E+01/electron) exc-corr energy : -0.8629605940E+01 ( -0.10787E+01/electron) ion-ion energy : -0.2339004303E+02 ( -0.46780E+01/ion) K.S. kinetic energy : 0.2430338655E+02 ( 0.30379E+01/electron) K.S. V_l energy : -0.1178306507E+02 ( -0.14729E+01/electron) K.S. V_nl energy : -0.1963055048E+01 ( -0.24538E+00/electron) K.S. V_Hart energy : 0.2219400583E+02 ( 0.27743E+01/electron) K.S. V_xc energy : -0.1093320936E+02 ( -0.13667E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1022624417E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.179> orbital energies: 0.4643497E-01 ( 1.264eV) occ=1.000 0.3384190E-01 ( 0.921eV) occ=1.000 0.3271381E-01 ( 0.890eV) occ=1.000 -0.3312986E-02 ( -0.090eV) occ=1.000 -0.9690960E-01 ( -2.637eV) occ=1.000 -0.9843646E-01 ( -2.679eV) occ=1.000 -0.5411666E+00 ( -14.726eV) occ=1.000 -0.5415696E+00 ( -14.737eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.362 0.179> orbital energies: 0.8709069E-01 ( 2.370eV) occ=1.000 0.5952424E-01 ( 1.620eV) occ=1.000 0.3453012E-01 ( 0.940eV) occ=1.000 0.1280534E-01 ( 0.348eV) occ=1.000 -0.7270054E-01 ( -1.978eV) occ=1.000 -0.1294201E+00 ( -3.522eV) occ=1.000 -0.5371970E+00 ( -14.618eV) occ=1.000 -0.5586049E+00 ( -15.201eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.179> orbital energies: 0.8642170E-01 ( 2.352eV) occ=1.000 0.6186009E-01 ( 1.683eV) occ=1.000 0.3905848E-01 ( 1.063eV) occ=1.000 0.8126478E-02 ( 0.221eV) occ=1.000 -0.7512954E-01 ( -2.044eV) occ=1.000 -0.1269699E+00 ( -3.455eV) occ=1.000 -0.5379524E+00 ( -14.639eV) occ=1.000 -0.5582499E+00 ( -15.191eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.179> orbital energies: 0.8535415E-01 ( 2.323eV) occ=1.000 0.6098344E-01 ( 1.659eV) occ=1.000 0.3918272E-01 ( 1.066eV) occ=1.000 0.9563744E-02 ( 0.260eV) occ=1.000 -0.7653310E-01 ( -2.083eV) occ=1.000 -0.1260837E+00 ( -3.431eV) occ=1.000 -0.5380082E+00 ( -14.640eV) occ=1.000 -0.5579394E+00 ( -15.182eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9828965E-01 ( 2.675eV) occ=1.000 0.9696853E-01 ( 2.639eV) occ=1.000 0.7689335E-01 ( 2.092eV) occ=1.000 0.7637841E-01 ( 2.078eV) occ=1.000 -0.5188115E-01 ( -1.412eV) occ=1.000 -0.1523650E+00 ( -4.146eV) occ=1.000 -0.5423978E+00 ( -14.760eV) occ=1.000 -0.5785364E+00 ( -15.743eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.179> orbital energies: 0.8709135E-01 ( 2.370eV) occ=1.000 0.5952370E-01 ( 1.620eV) occ=1.000 0.3453218E-01 ( 0.940eV) occ=1.000 0.1280144E-01 ( 0.348eV) occ=1.000 -0.7270042E-01 ( -1.978eV) occ=1.000 -0.1294190E+00 ( -3.522eV) occ=1.000 -0.5371965E+00 ( -14.618eV) occ=1.000 -0.5586051E+00 ( -15.201eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.8813063E-01 ( 2.398eV) occ=1.000 0.6042011E-01 ( 1.644eV) occ=1.000 0.3512914E-01 ( 0.956eV) occ=1.000 0.1126723E-01 ( 0.307eV) occ=1.000 -0.7284687E-01 ( -1.982eV) occ=1.000 -0.1293270E+00 ( -3.519eV) occ=1.000 -0.5372280E+00 ( -14.619eV) occ=1.000 -0.5588434E+00 ( -15.207eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.362 -0.179> orbital energies: 0.8535335E-01 ( 2.323eV) occ=1.000 0.6098417E-01 ( 1.659eV) occ=1.000 0.3918286E-01 ( 1.066eV) occ=1.000 0.9567323E-02 ( 0.260eV) occ=1.000 -0.7653788E-01 ( -2.083eV) occ=1.000 -0.1260820E+00 ( -3.431eV) occ=1.000 -0.5380089E+00 ( -14.640eV) occ=1.000 -0.5579391E+00 ( -15.182eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.179> orbital energies: 0.4643497E-01 ( 1.264eV) occ=1.000 0.3384217E-01 ( 0.921eV) occ=1.000 0.3271354E-01 ( 0.890eV) occ=1.000 -0.3312993E-02 ( -0.090eV) occ=1.000 -0.9690958E-01 ( -2.637eV) occ=1.000 -0.9843647E-01 ( -2.679eV) occ=1.000 -0.5411667E+00 ( -14.726eV) occ=1.000 -0.5415695E+00 ( -14.737eV) occ=1.000 Total BAND energy : -0.3439110868E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00006 0.00005 0.00001 ) 2 O ( 0.00015 -0.00038 -0.00146 ) 3 O ( -0.00024 0.00031 0.00144 ) 4 H ( -0.00006 0.00005 0.00161 ) 5 H ( 0.00002 -0.00008 -0.00161 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.311790E-02 |F|/nion = 0.623579E-03 max|Fatom|= 0.161297E-02 ( 0.083eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4496 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4496 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4496 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00096 -0.00067 -0.00013 ) ( -0.00022 -0.00072 0.00022 ) ( -0.00022 0.00022 0.00236 ) =================================================== |S| = 0.27674E-02 pressure = 0.227E-03 au = 0.669E-01 Mbar = 0.669E+01 GPa = 0.660E+05 atm dE/da = -0.00072 dE/db = -0.00072 dE/dc = 0.00236 dE/dalpha = -0.00130 dE/dbeta = 0.00128 dE/dgamma = 0.00390 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.289594E+01 main loop : 0.588181E+01 epilogue : 0.400907E+00 total : 0.917866E+01 cputime/step: 0.668388E-01 ( 88 evalulations, 40 linesearches) Time spent doing total step FFTs : 0.344649E+00 0.391646E-02 dot products : 0.122819E+01 0.139568E-01 geodesic : 0.444805E+00 0.505460E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.478235E+00 0.543448E-02 local pseudopotentials : 0.155020E-02 0.176159E-04 non-local pseudopotentials : 0.173889E+00 0.197601E-02 hartree potentials : 0.690079E-02 0.784180E-04 ion-ion interaction : 0.228202E-01 0.259321E-03 structure factors : 0.651642E-02 0.740503E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.312715E+00 0.355358E-02 queue fft : 0.162713E+01 0.184901E-01 queue fft (serial) : 0.465093E+00 0.528514E-02 queue fft (message passing): 0.113185E+01 0.128619E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:38 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 19 -34.39110868 -1.3D-04 0.01417 0.00605 0.00222 0.00735 244.3 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:38 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4443 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4443 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4443 - - filtered - Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs new_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs converting : 24x 24x 42 --> 24x 24x 40 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105252E-04 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.113861E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.102263E-04 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.112338E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.961527E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.113861E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.101751E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.112339E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.105252E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.974 -2.901 0.000 > a2=< 0.000 5.759 0.000 > a3=< 0.001 -0.001 8.731 > reciprocal: b1=< 1.263 0.000 0.000 > b2=< 0.636 1.091 0.000 > b3=< 0.000 0.000 0.720 > lattice: a= 5.758 b= 5.759 c= 8.731 alpha= 90.007 beta= 89.994 gamma= 120.247 volume : 250.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61575281 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.633 0.364 0.180> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.212 0.364 0.180> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.364 0.180> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.421 0.000 0.180> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.180> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.421 0.000 -0.180> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.364 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.212 0.364 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.633 0.364 -0.180> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11557 waves 963 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4222 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4228 waves 352 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4236 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4229 waves 352 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4220 waves 351 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4228 waves 352 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4236 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4229 waves 352 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4222 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438993521E+02 -0.46647E-04 0.42716E-02 20 -0.3439005030E+02 -0.20618E-05 0.54455E-05 30 -0.3439005600E+02 -0.10960E-06 0.59316E-07 40 -0.3439005608E+02 -0.83391E-07 0.14354E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:43 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439005608E+02 ( -0.68780E+01/ion) total orbital energy: -0.2122115217E+01 ( -0.26526E+00/electron) hartree energy : 0.1096664269E+02 ( 0.13708E+01/electron) exc-corr energy : -0.8639626646E+01 ( -0.10800E+01/electron) ion-ion energy : -0.2360783964E+02 ( -0.47216E+01/ion) K.S. kinetic energy : 0.2433556314E+02 ( 0.30419E+01/electron) K.S. V_l energy : -0.1167268464E+02 ( -0.14591E+01/electron) K.S. V_nl energy : -0.1964167028E+01 ( -0.24552E+00/electron) K.S. V_Hart energy : 0.2193328539E+02 ( 0.27417E+01/electron) K.S. V_xc energy : -0.1094616811E+02 ( -0.13683E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1088832164E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.633 0.364 0.180> orbital energies: 0.5174126E-01 ( 1.408eV) occ=1.000 0.3971143E-01 ( 1.081eV) occ=1.000 0.3724186E-01 ( 1.013eV) occ=1.000 0.1306150E-02 ( 0.036eV) occ=1.000 -0.9134960E-01 ( -2.486eV) occ=1.000 -0.9439497E-01 ( -2.569eV) occ=1.000 -0.5353019E+00 ( -14.566eV) occ=1.000 -0.5361416E+00 ( -14.589eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.212 0.364 0.180> orbital energies: 0.9315831E-01 ( 2.535eV) occ=1.000 0.6531411E-01 ( 1.777eV) occ=1.000 0.3970748E-01 ( 1.081eV) occ=1.000 0.1832129E-01 ( 0.499eV) occ=1.000 -0.6730328E-01 ( -1.831eV) occ=1.000 -0.1252623E+00 ( -3.409eV) occ=1.000 -0.5312132E+00 ( -14.455eV) occ=1.000 -0.5539146E+00 ( -15.073eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.364 0.180> orbital energies: 0.9312363E-01 ( 2.534eV) occ=1.000 0.6803428E-01 ( 1.851eV) occ=1.000 0.4460192E-01 ( 1.214eV) occ=1.000 0.1178280E-01 ( 0.321eV) occ=1.000 -0.6862500E-01 ( -1.867eV) occ=1.000 -0.1231167E+00 ( -3.350eV) occ=1.000 -0.5318896E+00 ( -14.474eV) occ=1.000 -0.5537369E+00 ( -15.068eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.421 0.000 0.180> orbital energies: 0.9127625E-01 ( 2.484eV) occ=1.000 0.6685132E-01 ( 1.819eV) occ=1.000 0.4486617E-01 ( 1.221eV) occ=1.000 0.1469715E-01 ( 0.400eV) occ=1.000 -0.7174171E-01 ( -1.952eV) occ=1.000 -0.1213999E+00 ( -3.303eV) occ=1.000 -0.5321207E+00 ( -14.480eV) occ=1.000 -0.5531749E+00 ( -15.053eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.180> orbital energies: 0.1054878E+00 ( 2.870eV) occ=1.000 0.1029746E+00 ( 2.802eV) occ=1.000 0.8319789E-01 ( 2.264eV) occ=1.000 0.8260340E-01 ( 2.248eV) occ=1.000 -0.4563114E-01 ( -1.242eV) occ=1.000 -0.1483643E+00 ( -4.037eV) occ=1.000 -0.5366237E+00 ( -14.602eV) occ=1.000 -0.5748661E+00 ( -15.643eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.421 0.000 -0.180> orbital energies: 0.9315268E-01 ( 2.535eV) occ=1.000 0.6530543E-01 ( 1.777eV) occ=1.000 0.3971028E-01 ( 1.081eV) occ=1.000 0.1831921E-01 ( 0.498eV) occ=1.000 -0.6730391E-01 ( -1.831eV) occ=1.000 -0.1252574E+00 ( -3.408eV) occ=1.000 -0.5312118E+00 ( -14.455eV) occ=1.000 -0.5539127E+00 ( -15.073eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.364 0.180> orbital energies: 0.9491258E-01 ( 2.583eV) occ=1.000 0.6653291E-01 ( 1.810eV) occ=1.000 0.4097097E-01 ( 1.115eV) occ=1.000 0.1527254E-01 ( 0.416eV) occ=1.000 -0.6753468E-01 ( -1.838eV) occ=1.000 -0.1248828E+00 ( -3.398eV) occ=1.000 -0.5311797E+00 ( -14.454eV) occ=1.000 -0.5543112E+00 ( -15.084eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.212 0.364 -0.180> orbital energies: 0.9128163E-01 ( 2.484eV) occ=1.000 0.6686054E-01 ( 1.819eV) occ=1.000 0.4486698E-01 ( 1.221eV) occ=1.000 0.1469843E-01 ( 0.400eV) occ=1.000 -0.7174932E-01 ( -1.952eV) occ=1.000 -0.1213995E+00 ( -3.303eV) occ=1.000 -0.5321226E+00 ( -14.480eV) occ=1.000 -0.5531764E+00 ( -15.053eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.633 0.364 -0.180> orbital energies: 0.5174111E-01 ( 1.408eV) occ=1.000 0.3971174E-01 ( 1.081eV) occ=1.000 0.3724165E-01 ( 1.013eV) occ=1.000 0.1306107E-02 ( 0.036eV) occ=1.000 -0.9134748E-01 ( -2.486eV) occ=1.000 -0.9439701E-01 ( -2.569eV) occ=1.000 -0.5353020E+00 ( -14.566eV) occ=1.000 -0.5361415E+00 ( -14.589eV) occ=1.000 Total BAND energy : -0.3439005608E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.301831E+01 main loop : 0.215223E+01 epilogue : 0.380309E+00 total : 0.555085E+01 cputime/step: 0.307461E-01 ( 70 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.251222E+00 0.358889E-02 dot products : 0.514386E+00 0.734837E-02 geodesic : 0.243555E+00 0.347936E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.359754E+00 0.513935E-02 local pseudopotentials : 0.123978E-03 0.177111E-05 non-local pseudopotentials : 0.115327E+00 0.164752E-02 hartree potentials : 0.534940E-02 0.764200E-04 ion-ion interaction : 0.718760E-02 0.102680E-03 structure factors : 0.454950E-02 0.649928E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.240832E+00 0.344045E-02 queue fft : 0.118393E+01 0.169133E-01 queue fft (serial) : 0.280868E+00 0.401240E-02 queue fft (message passing): 0.880136E+00 0.125734E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:43 2012 <<< Line search: step= 0.90 grad=-1.5D-04 hess= 1.5D-03 energy= -34.390056 mode=bracket new step= 0.05 predicted energy= -34.391113 -------- Step 20 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00006339 0.00003195 0.00000173 2 O 8.0000 0.87930772 1.53721109 1.04940121 3 O 8.0000 1.77087240 -0.01327034 3.60406826 4 H 1.0000 0.88283861 1.52854989 1.99208105 5 H 1.0000 1.76535735 -0.00612479 2.66137134 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.649 -1.541 0.000 > a2=< 0.000 3.065 0.000 > a3=< 0.000 0.000 4.653 > a= 3.064 b= 3.065 c= 4.653 alpha= 90.003 beta= 89.997 gamma= 120.197 omega= 37.8 reciprocal lattice vectors in a.u. b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.715 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:43 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4496 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4496 - - filtered - Error reading psi - bad grid nfft : 24 24 40 ngrid: 24 24 42 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid nfft : 24 24 40 ngrid: 24 24 42 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs new_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs converting : 24x 24x 40 --> 24x 24x 42 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.005 -2.913 0.000 > a2=< 0.000 5.791 0.000 > a3=< 0.000 -0.001 8.794 > reciprocal: b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.715 > lattice: a= 5.791 b= 5.791 c= 8.794 alpha= 90.003 beta= 89.997 gamma= 120.197 volume : 254.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.61487107 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.362 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11709 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4304 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4307 waves 358 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4307 waves 358 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4304 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:46 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439096836E+02 -0.44405E-04 0.37379E-02 20 -0.3439107586E+02 -0.18959E-05 0.52643E-05 30 -0.3439108114E+02 -0.10579E-06 0.55397E-07 40 -0.3439108122E+02 -0.79989E-07 0.14441E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:49 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439108122E+02 ( -0.68782E+01/ion) total orbital energy: -0.2202777555E+01 ( -0.27535E+00/electron) hartree energy : 0.1108954203E+02 ( 0.13862E+01/electron) exc-corr energy : -0.8630186223E+01 ( -0.10788E+01/electron) ion-ion energy : -0.2340253438E+02 ( -0.46805E+01/ion) K.S. kinetic energy : 0.2430538941E+02 ( 0.30382E+01/electron) K.S. V_l energy : -0.1177674253E+02 ( -0.14721E+01/electron) K.S. V_nl energy : -0.1963280390E+01 ( -0.24541E+00/electron) K.S. V_Hart energy : 0.2217908406E+02 ( 0.27724E+01/electron) K.S. V_xc energy : -0.1093395897E+02 ( -0.13667E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1026479265E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.179> orbital energies: 0.4673564E-01 ( 1.272eV) occ=1.000 0.3417525E-01 ( 0.930eV) occ=1.000 0.3296867E-01 ( 0.897eV) occ=1.000 -0.3048382E-02 ( -0.083eV) occ=1.000 -0.9659117E-01 ( -2.628eV) occ=1.000 -0.9820834E-01 ( -2.672eV) occ=1.000 -0.5408325E+00 ( -14.717eV) occ=1.000 -0.5412599E+00 ( -14.729eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.362 0.179> orbital energies: 0.8743343E-01 ( 2.379eV) occ=1.000 0.5985320E-01 ( 1.629eV) occ=1.000 0.3482845E-01 ( 0.948eV) occ=1.000 0.1312264E-01 ( 0.357eV) occ=1.000 -0.7239297E-01 ( -1.970eV) occ=1.000 -0.1291809E+00 ( -3.515eV) occ=1.000 -0.5368561E+00 ( -14.609eV) occ=1.000 -0.5583362E+00 ( -15.193eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.179> orbital energies: 0.8680206E-01 ( 2.362eV) occ=1.000 0.6222254E-01 ( 1.693eV) occ=1.000 0.3937924E-01 ( 1.072eV) occ=1.000 0.8339095E-02 ( 0.227eV) occ=1.000 -0.7476098E-01 ( -2.034eV) occ=1.000 -0.1267502E+00 ( -3.449eV) occ=1.000 -0.5376070E+00 ( -14.629eV) occ=1.000 -0.5579911E+00 ( -15.184eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.179> orbital energies: 0.8568736E-01 ( 2.332eV) occ=1.000 0.6131892E-01 ( 1.669eV) occ=1.000 0.3950719E-01 ( 1.075eV) occ=1.000 0.9858233E-02 ( 0.268eV) occ=1.000 -0.7625849E-01 ( -2.075eV) occ=1.000 -0.1258144E+00 ( -3.424eV) occ=1.000 -0.5376726E+00 ( -14.631eV) occ=1.000 -0.5576666E+00 ( -15.175eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9869431E-01 ( 2.686eV) occ=1.000 0.9731933E-01 ( 2.648eV) occ=1.000 0.7724960E-01 ( 2.102eV) occ=1.000 0.7673858E-01 ( 2.088eV) occ=1.000 -0.5152091E-01 ( -1.402eV) occ=1.000 -0.1521343E+00 ( -4.140eV) occ=1.000 -0.5420685E+00 ( -14.751eV) occ=1.000 -0.5783247E+00 ( -15.737eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.179> orbital energies: 0.8743374E-01 ( 2.379eV) occ=1.000 0.5985220E-01 ( 1.629eV) occ=1.000 0.3483057E-01 ( 0.948eV) occ=1.000 0.1311885E-01 ( 0.357eV) occ=1.000 -0.7239290E-01 ( -1.970eV) occ=1.000 -0.1291796E+00 ( -3.515eV) occ=1.000 -0.5368556E+00 ( -14.609eV) occ=1.000 -0.5583362E+00 ( -15.193eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.8851396E-01 ( 2.409eV) occ=1.000 0.6078048E-01 ( 1.654eV) occ=1.000 0.3546739E-01 ( 0.965eV) occ=1.000 0.1149403E-01 ( 0.313eV) occ=1.000 -0.7254296E-01 ( -1.974eV) occ=1.000 -0.1290728E+00 ( -3.512eV) occ=1.000 -0.5368836E+00 ( -14.609eV) occ=1.000 -0.5585834E+00 ( -15.200eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.362 -0.179> orbital energies: 0.8568690E-01 ( 2.332eV) occ=1.000 0.6132013E-01 ( 1.669eV) occ=1.000 0.3950734E-01 ( 1.075eV) occ=1.000 0.9861685E-02 ( 0.268eV) occ=1.000 -0.7626341E-01 ( -2.075eV) occ=1.000 -0.1258127E+00 ( -3.424eV) occ=1.000 -0.5376734E+00 ( -14.631eV) occ=1.000 -0.5576664E+00 ( -15.175eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.179> orbital energies: 0.4673565E-01 ( 1.272eV) occ=1.000 0.3417550E-01 ( 0.930eV) occ=1.000 0.3296840E-01 ( 0.897eV) occ=1.000 -0.3048391E-02 ( -0.083eV) occ=1.000 -0.9659104E-01 ( -2.628eV) occ=1.000 -0.9820846E-01 ( -2.672eV) occ=1.000 -0.5408326E+00 ( -14.717eV) occ=1.000 -0.5412598E+00 ( -14.729eV) occ=1.000 Total BAND energy : -0.3439108122E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00003 0.00002 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00006 0.00005 0.00001 ) 2 O ( 0.00014 -0.00036 -0.00147 ) 3 O ( -0.00023 0.00028 0.00144 ) 4 H ( -0.00006 0.00005 0.00159 ) 5 H ( 0.00001 -0.00008 -0.00158 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.309418E-02 |F|/nion = 0.618835E-03 max|Fatom|= 0.159374E-02 ( 0.082eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4496 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4496 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4496 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00113 -0.00075 -0.00014 ) ( -0.00021 -0.00087 0.00025 ) ( -0.00025 0.00025 0.00230 ) =================================================== |S| = 0.28514E-02 pressure = 0.101E-03 au = 0.296E-01 Mbar = 0.296E+01 GPa = 0.292E+05 atm dE/da = -0.00087 dE/db = -0.00087 dE/dc = 0.00230 dE/dalpha = -0.00147 dE/dbeta = 0.00145 dE/dgamma = 0.00432 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.290040E+01 main loop : 0.517370E+01 epilogue : 0.421902E+00 total : 0.849600E+01 cputime/step: 0.728690E-01 ( 71 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.278544E+00 0.392316E-02 dot products : 0.905496E+00 0.127535E-01 geodesic : 0.247431E+00 0.348494E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.388069E+00 0.546577E-02 local pseudopotentials : 0.154901E-02 0.218170E-04 non-local pseudopotentials : 0.146356E+00 0.206136E-02 hartree potentials : 0.544786E-02 0.767305E-04 ion-ion interaction : 0.230758E-01 0.325012E-03 structure factors : 0.553152E-02 0.779087E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.254445E+00 0.358374E-02 queue fft : 0.131923E+01 0.185808E-01 queue fft (serial) : 0.376291E+00 0.529988E-02 queue fft (message passing): 0.918373E+00 0.129348E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:52 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 20 -34.39108122 2.7D-05 0.01400 0.00602 0.00103 0.00381 258.4 ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4492 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4492 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4492 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.233397E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.233369E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.991 -2.907 0.000 > a2=< 0.000 5.776 0.000 > a3=< 0.000 -0.001 8.759 > reciprocal: b1=< 1.259 0.000 0.000 > b2=< 0.634 1.088 0.000 > b3=< 0.000 0.000 0.717 > lattice: a= 5.776 b= 5.776 c= 8.759 alpha= 90.006 beta= 89.994 gamma= 120.221 volume : 252.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61571940 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.631 0.363 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.363 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.363 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.420 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.420 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.363 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.363 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.631 0.363 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11709 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439109130E+02 -0.89092E-05 0.74854E-03 20 -0.3439111356E+02 -0.38263E-06 0.99831E-06 30 -0.3439111441E+02 -0.85684E-07 0.48067E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:56 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439111441E+02 ( -0.68782E+01/ion) total orbital energy: -0.2162422426E+01 ( -0.27030E+00/electron) hartree energy : 0.1103102316E+02 ( 0.13789E+01/electron) exc-corr energy : -0.8635251319E+01 ( -0.10794E+01/electron) ion-ion energy : -0.2350289956E+02 ( -0.47006E+01/ion) K.S. kinetic energy : 0.2432258446E+02 ( 0.30403E+01/electron) K.S. V_l energy : -0.1172712863E+02 ( -0.14659E+01/electron) K.S. V_nl energy : -0.1964441040E+01 ( -0.24556E+00/electron) K.S. V_Hart energy : 0.2206204632E+02 ( 0.27578E+01/electron) K.S. V_xc energy : -0.1094048205E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1056633355E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.631 0.363 0.179> orbital energies: 0.4928206E-01 ( 1.341eV) occ=1.000 0.3694271E-01 ( 1.005eV) occ=1.000 0.3515516E-01 ( 0.957eV) occ=1.000 -0.9575293E-03 ( -0.026eV) occ=1.000 -0.9399391E-01 ( -2.558eV) occ=1.000 -0.9628534E-01 ( -2.620eV) occ=1.000 -0.5380348E+00 ( -14.641eV) occ=1.000 -0.5386563E+00 ( -14.658eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.363 0.179> orbital energies: 0.9026342E-01 ( 2.456eV) occ=1.000 0.6244601E-01 ( 1.699eV) occ=1.000 0.3734123E-01 ( 1.016eV) occ=1.000 0.1567498E-01 ( 0.427eV) occ=1.000 -0.6981352E-01 ( -1.900eV) occ=1.000 -0.1272144E+00 ( -3.462eV) occ=1.000 -0.5339963E+00 ( -14.531eV) occ=1.000 -0.5560735E+00 ( -15.132eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.363 0.179> orbital energies: 0.8989981E-01 ( 2.446eV) occ=1.000 0.6499841E-01 ( 1.769eV) occ=1.000 0.4202968E-01 ( 1.144eV) occ=1.000 0.1012967E-01 ( 0.276eV) occ=1.000 -0.7170337E-01 ( -1.951eV) occ=1.000 -0.1249135E+00 ( -3.399eV) occ=1.000 -0.5347133E+00 ( -14.550eV) occ=1.000 -0.5558049E+00 ( -15.124eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.420 0.000 0.179> orbital energies: 0.8843646E-01 ( 2.406eV) occ=1.000 0.6396122E-01 ( 1.740eV) occ=1.000 0.4221035E-01 ( 1.149eV) occ=1.000 0.1229804E-01 ( 0.335eV) occ=1.000 -0.7395471E-01 ( -2.012eV) occ=1.000 -0.1236194E+00 ( -3.364eV) occ=1.000 -0.5348552E+00 ( -14.554eV) occ=1.000 -0.5553707E+00 ( -15.113eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.1020213E+00 ( 2.776eV) occ=1.000 0.1001236E+00 ( 2.725eV) occ=1.000 0.8006917E-01 ( 2.179eV) occ=1.000 0.7950985E-01 ( 2.164eV) occ=1.000 -0.4839402E-01 ( -1.317eV) occ=1.000 -0.1501924E+00 ( -4.087eV) occ=1.000 -0.5392882E+00 ( -14.675eV) occ=1.000 -0.5765296E+00 ( -15.688eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.420 0.000 -0.179> orbital energies: 0.9025908E-01 ( 2.456eV) occ=1.000 0.6243933E-01 ( 1.699eV) occ=1.000 0.3734319E-01 ( 1.016eV) occ=1.000 0.1567404E-01 ( 0.427eV) occ=1.000 -0.6981375E-01 ( -1.900eV) occ=1.000 -0.1272111E+00 ( -3.462eV) occ=1.000 -0.5339953E+00 ( -14.531eV) occ=1.000 -0.5560721E+00 ( -15.132eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.363 0.179> orbital energies: 0.9166553E-01 ( 2.494eV) occ=1.000 0.6351343E-01 ( 1.728eV) occ=1.000 0.3828286E-01 ( 1.042eV) occ=1.000 0.1337006E-01 ( 0.364eV) occ=1.000 -0.6997395E-01 ( -1.904eV) occ=1.000 -0.1269889E+00 ( -3.456eV) occ=1.000 -0.5339933E+00 ( -14.531eV) occ=1.000 -0.5563911E+00 ( -15.140eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.363 -0.179> orbital energies: 0.8844059E-01 ( 2.407eV) occ=1.000 0.6396822E-01 ( 1.741eV) occ=1.000 0.4221049E-01 ( 1.149eV) occ=1.000 0.1229869E-01 ( 0.335eV) occ=1.000 -0.7395953E-01 ( -2.013eV) occ=1.000 -0.1236195E+00 ( -3.364eV) occ=1.000 -0.5348565E+00 ( -14.554eV) occ=1.000 -0.5553719E+00 ( -15.113eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.631 0.363 -0.179> orbital energies: 0.4928201E-01 ( 1.341eV) occ=1.000 0.3694292E-01 ( 1.005eV) occ=1.000 0.3515496E-01 ( 0.957eV) occ=1.000 -0.9575527E-03 ( -0.026eV) occ=1.000 -0.9399258E-01 ( -2.558eV) occ=1.000 -0.9628663E-01 ( -2.620eV) occ=1.000 -0.5380348E+00 ( -14.641eV) occ=1.000 -0.5386562E+00 ( -14.658eV) occ=1.000 Total BAND energy : -0.3439111441E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267720E+01 main loop : 0.181900E+01 epilogue : 0.397309E+00 total : 0.489351E+01 cputime/step: 0.324821E-01 ( 56 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.211775E+00 0.378169E-02 dot products : 0.405529E+00 0.724158E-02 geodesic : 0.175662E+00 0.313683E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.302903E+00 0.540898E-02 local pseudopotentials : 0.124931E-03 0.223092E-05 non-local pseudopotentials : 0.947850E-01 0.169259E-02 hartree potentials : 0.430870E-02 0.769411E-04 ion-ion interaction : 0.555015E-02 0.991098E-04 structure factors : 0.386857E-02 0.690816E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.194951E+00 0.348127E-02 queue fft : 0.103206E+01 0.184297E-01 queue fft (serial) : 0.295650E+00 0.527947E-02 queue fft (message passing): 0.717332E+00 0.128095E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:09:57 2012 <<< Line search: step= 0.50 grad=-1.4D-04 hess= 1.5D-04 energy= -34.391114 mode=accept new step= 0.50 predicted energy= -34.391114 -------- Step 21 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.64113063 1.51751544 4.63482397 2 O 8.0000 0.87511696 1.53666834 1.04716498 3 O 8.0000 1.76832080 -0.01739871 3.58784653 4 H 1.0000 0.87959226 1.52402014 1.98995073 5 H 1.0000 1.76008362 -0.00788963 2.64499583 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.641 -1.538 0.000 > a2=< 0.000 3.056 0.000 > a3=< 0.000 0.000 4.635 > a= 3.056 b= 3.056 c= 4.635 alpha= 90.006 beta= 89.994 gamma= 120.221 omega= 37.4 reciprocal lattice vectors in a.u. b1=< 1.259 0.000 0.000 > b2=< 0.634 1.088 0.000 > b3=< 0.000 0.000 0.717 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:09:57 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.991 -2.907 0.000 > a2=< 0.000 5.776 0.000 > a3=< 0.000 -0.001 8.759 > reciprocal: b1=< 1.259 0.000 0.000 > b2=< 0.634 1.088 0.000 > b3=< 0.000 0.000 0.717 > lattice: a= 5.776 b= 5.776 c= 8.759 alpha= 90.006 beta= 89.994 gamma= 120.221 volume : 252.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.61571940 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.631 0.363 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.363 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.363 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.420 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.420 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.363 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.363 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.631 0.363 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11709 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:09:58 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439111445E+02 -0.36630E-07 0.33020E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:09:58 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439111445E+02 ( -0.68782E+01/ion) total orbital energy: -0.2162421669E+01 ( -0.27030E+00/electron) hartree energy : 0.1103102406E+02 ( 0.13789E+01/electron) exc-corr energy : -0.8635251648E+01 ( -0.10794E+01/electron) ion-ion energy : -0.2350289956E+02 ( -0.47006E+01/ion) K.S. kinetic energy : 0.2432258239E+02 ( 0.30403E+01/electron) K.S. V_l energy : -0.1172712826E+02 ( -0.14659E+01/electron) K.S. V_nl energy : -0.1964439286E+01 ( -0.24555E+00/electron) K.S. V_Hart energy : 0.2206204811E+02 ( 0.27578E+01/electron) K.S. V_xc energy : -0.1094048249E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1056632011E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.631 0.363 0.179> orbital energies: 0.4928207E-01 ( 1.341eV) occ=1.000 0.3694275E-01 ( 1.005eV) occ=1.000 0.3515514E-01 ( 0.957eV) occ=1.000 -0.9575317E-03 ( -0.026eV) occ=1.000 -0.9399386E-01 ( -2.558eV) occ=1.000 -0.9628532E-01 ( -2.620eV) occ=1.000 -0.5380346E+00 ( -14.641eV) occ=1.000 -0.5386562E+00 ( -14.658eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.363 0.179> orbital energies: 0.9026343E-01 ( 2.456eV) occ=1.000 0.6244601E-01 ( 1.699eV) occ=1.000 0.3734123E-01 ( 1.016eV) occ=1.000 0.1567499E-01 ( 0.427eV) occ=1.000 -0.6981347E-01 ( -1.900eV) occ=1.000 -0.1272143E+00 ( -3.462eV) occ=1.000 -0.5339962E+00 ( -14.531eV) occ=1.000 -0.5560734E+00 ( -15.132eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.363 0.179> orbital energies: 0.8989981E-01 ( 2.446eV) occ=1.000 0.6499840E-01 ( 1.769eV) occ=1.000 0.4202971E-01 ( 1.144eV) occ=1.000 0.1012967E-01 ( 0.276eV) occ=1.000 -0.7170331E-01 ( -1.951eV) occ=1.000 -0.1249134E+00 ( -3.399eV) occ=1.000 -0.5347132E+00 ( -14.550eV) occ=1.000 -0.5558047E+00 ( -15.124eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.420 0.000 0.179> orbital energies: 0.8843648E-01 ( 2.406eV) occ=1.000 0.6396123E-01 ( 1.740eV) occ=1.000 0.4221035E-01 ( 1.149eV) occ=1.000 0.1229806E-01 ( 0.335eV) occ=1.000 -0.7395469E-01 ( -2.012eV) occ=1.000 -0.1236194E+00 ( -3.364eV) occ=1.000 -0.5348551E+00 ( -14.554eV) occ=1.000 -0.5553706E+00 ( -15.113eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.1020213E+00 ( 2.776eV) occ=1.000 0.1001237E+00 ( 2.725eV) occ=1.000 0.8006915E-01 ( 2.179eV) occ=1.000 0.7950986E-01 ( 2.164eV) occ=1.000 -0.4839396E-01 ( -1.317eV) occ=1.000 -0.1501924E+00 ( -4.087eV) occ=1.000 -0.5392881E+00 ( -14.675eV) occ=1.000 -0.5765294E+00 ( -15.688eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.420 0.000 -0.179> orbital energies: 0.9025910E-01 ( 2.456eV) occ=1.000 0.6243934E-01 ( 1.699eV) occ=1.000 0.3734319E-01 ( 1.016eV) occ=1.000 0.1567405E-01 ( 0.427eV) occ=1.000 -0.6981370E-01 ( -1.900eV) occ=1.000 -0.1272110E+00 ( -3.462eV) occ=1.000 -0.5339951E+00 ( -14.531eV) occ=1.000 -0.5560720E+00 ( -15.132eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.363 0.179> orbital energies: 0.9166553E-01 ( 2.494eV) occ=1.000 0.6351342E-01 ( 1.728eV) occ=1.000 0.3828291E-01 ( 1.042eV) occ=1.000 0.1337004E-01 ( 0.364eV) occ=1.000 -0.6997392E-01 ( -1.904eV) occ=1.000 -0.1269889E+00 ( -3.456eV) occ=1.000 -0.5339931E+00 ( -14.531eV) occ=1.000 -0.5563909E+00 ( -15.140eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.363 -0.179> orbital energies: 0.8844061E-01 ( 2.407eV) occ=1.000 0.6396823E-01 ( 1.741eV) occ=1.000 0.4221049E-01 ( 1.149eV) occ=1.000 0.1229872E-01 ( 0.335eV) occ=1.000 -0.7395950E-01 ( -2.013eV) occ=1.000 -0.1236194E+00 ( -3.364eV) occ=1.000 -0.5348564E+00 ( -14.554eV) occ=1.000 -0.5553718E+00 ( -15.113eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.631 0.363 -0.179> orbital energies: 0.4928202E-01 ( 1.341eV) occ=1.000 0.3694296E-01 ( 1.005eV) occ=1.000 0.3515495E-01 ( 0.957eV) occ=1.000 -0.9575552E-03 ( -0.026eV) occ=1.000 -0.9399253E-01 ( -2.558eV) occ=1.000 -0.9628661E-01 ( -2.620eV) occ=1.000 -0.5380347E+00 ( -14.641eV) occ=1.000 -0.5386561E+00 ( -14.658eV) occ=1.000 Total BAND energy : -0.3439111445E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00004 0.00003 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00013 0.00011 0.00003 ) 2 O ( 0.00029 -0.00076 -0.00042 ) 3 O ( -0.00049 0.00060 0.00037 ) 4 H ( -0.00008 0.00007 0.00142 ) 5 H ( 0.00002 -0.00011 -0.00137 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.234684E-02 |F|/nion = 0.469368E-03 max|Fatom|= 0.142340E-02 ( 0.073eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4492 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4492 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4492 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00274 -0.00151 -0.00021 ) ( -0.00016 -0.00228 0.00037 ) ( -0.00037 0.00037 0.00156 ) =================================================== |S| = 0.42287E-02 pressure = -.115E-02 au = -.340E+00 Mbar = -.340E+02 GPa = -.335E+06 atm dE/da = -0.00229 dE/db = -0.00228 dE/dc = 0.00155 dE/dalpha = -0.00214 dE/dbeta = 0.00213 dE/dgamma = 0.00874 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.915476E+00 main loop : 0.360473E+01 epilogue : 0.412141E+00 total : 0.493235E+01 cputime/step: 0.720946E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.295612E-01 0.591225E-02 dot products : 0.405650E+00 0.811301E-01 geodesic : 0.687909E-02 0.137582E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.322564E-01 0.645127E-02 local pseudopotentials : 0.154519E-02 0.309038E-03 non-local pseudopotentials : 0.350947E-01 0.701895E-02 hartree potentials : 0.430107E-03 0.860214E-04 ion-ion interaction : 0.173531E-01 0.347061E-02 structure factors : 0.141189E-02 0.282378E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.280025E-01 0.560050E-02 queue fft : 0.924477E-01 0.184895E-01 queue fft (serial) : 0.271052E-01 0.542105E-02 queue fft (message passing): 0.636410E-01 0.127282E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:02 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 21 -34.39111445 -3.3D-05 0.01243 0.00480 0.00901 0.03498 268.2 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4479 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4479 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4479 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.238026E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.114105E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.265495E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.105106E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.114105E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.249746E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.105106E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.238016E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.024 -2.920 0.000 > a2=< 0.000 5.811 0.000 > a3=< 0.001 -0.001 8.782 > reciprocal: b1=< 1.251 0.000 0.000 > b2=< 0.628 1.081 0.000 > b3=< 0.000 0.000 0.715 > lattice: a= 5.811 b= 5.811 c= 8.782 alpha= 90.008 beta= 89.992 gamma= 120.162 volume : 256.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.61831553 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11709 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4308 waves 359 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4309 waves 359 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:04 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439101791E+02 -0.37526E-04 0.34645E-02 20 -0.3439110959E+02 -0.15784E-05 0.41949E-05 30 -0.3439111403E+02 -0.91168E-07 0.46488E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:07 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439111403E+02 ( -0.68782E+01/ion) total orbital energy: -0.2228526863E+01 ( -0.27857E+00/electron) hartree energy : 0.1114046086E+02 ( 0.13926E+01/electron) exc-corr energy : -0.8627988614E+01 ( -0.10785E+01/electron) ion-ion energy : -0.2332529997E+02 ( -0.46651E+01/ion) K.S. kinetic energy : 0.2429694959E+02 ( 0.30371E+01/electron) K.S. V_l energy : -0.1181877382E+02 ( -0.14773E+01/electron) K.S. V_nl energy : -0.1961556500E+01 ( -0.24519E+00/electron) K.S. V_Hart energy : 0.2228092172E+02 ( 0.27851E+01/electron) K.S. V_xc energy : -0.1093116228E+02 ( -0.13664E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1000360504E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.179> orbital energies: 0.4554770E-01 ( 1.239eV) occ=1.000 0.3267491E-01 ( 0.889eV) occ=1.000 0.3209448E-01 ( 0.873eV) occ=1.000 -0.4801501E-02 ( -0.131eV) occ=1.000 -0.9833935E-01 ( -2.676eV) occ=1.000 -0.9924873E-01 ( -2.701eV) occ=1.000 -0.5428574E+00 ( -14.772eV) occ=1.000 -0.5431259E+00 ( -14.779eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.179> orbital energies: 0.8558185E-01 ( 2.329eV) occ=1.000 0.5748817E-01 ( 1.564eV) occ=1.000 0.3387105E-01 ( 0.922eV) occ=1.000 0.1142562E-01 ( 0.311eV) occ=1.000 -0.7378321E-01 ( -2.008eV) occ=1.000 -0.1302365E+00 ( -3.544eV) occ=1.000 -0.5387644E+00 ( -14.661eV) occ=1.000 -0.5599777E+00 ( -15.238eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.179> orbital energies: 0.8462568E-01 ( 2.303eV) occ=1.000 0.5962842E-01 ( 1.623eV) occ=1.000 0.3815984E-01 ( 1.038eV) occ=1.000 0.7615651E-02 ( 0.207eV) occ=1.000 -0.7667073E-01 ( -2.086eV) occ=1.000 -0.1276241E+00 ( -3.473eV) occ=1.000 -0.5395405E+00 ( -14.682eV) occ=1.000 -0.5595550E+00 ( -15.226eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.179> orbital energies: 0.8387300E-01 ( 2.282eV) occ=1.000 0.5891808E-01 ( 1.603eV) occ=1.000 0.3823684E-01 ( 1.040eV) occ=1.000 0.8475309E-02 ( 0.231eV) occ=1.000 -0.7737621E-01 ( -2.106eV) occ=1.000 -0.1271192E+00 ( -3.459eV) occ=1.000 -0.5395383E+00 ( -14.682eV) occ=1.000 -0.5593412E+00 ( -15.221eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9618465E-01 ( 2.617eV) occ=1.000 0.9532645E-01 ( 2.594eV) occ=1.000 0.7462909E-01 ( 2.031eV) occ=1.000 0.7420181E-01 ( 2.019eV) occ=1.000 -0.5265944E-01 ( -1.433eV) occ=1.000 -0.1529087E+00 ( -4.161eV) occ=1.000 -0.5436976E+00 ( -14.795eV) occ=1.000 -0.5795680E+00 ( -15.771eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.179> orbital energies: 0.8557947E-01 ( 2.329eV) occ=1.000 0.5748559E-01 ( 1.564eV) occ=1.000 0.3387034E-01 ( 0.922eV) occ=1.000 0.1142804E-01 ( 0.311eV) occ=1.000 -0.7378246E-01 ( -2.008eV) occ=1.000 -0.1302366E+00 ( -3.544eV) occ=1.000 -0.5387640E+00 ( -14.661eV) occ=1.000 -0.5599773E+00 ( -15.238eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.179> orbital energies: 0.8631175E-01 ( 2.349eV) occ=1.000 0.5820775E-01 ( 1.584eV) occ=1.000 0.3416076E-01 ( 0.930eV) occ=1.000 0.1050999E-01 ( 0.286eV) occ=1.000 -0.7380300E-01 ( -2.008eV) occ=1.000 -0.1302991E+00 ( -3.546eV) occ=1.000 -0.5387898E+00 ( -14.661eV) occ=1.000 -0.5601716E+00 ( -15.243eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.179> orbital energies: 0.8387528E-01 ( 2.282eV) occ=1.000 0.5892074E-01 ( 1.603eV) occ=1.000 0.3823648E-01 ( 1.040eV) occ=1.000 0.8473307E-02 ( 0.231eV) occ=1.000 -0.7737441E-01 ( -2.105eV) occ=1.000 -0.1271210E+00 ( -3.459eV) occ=1.000 -0.5395383E+00 ( -14.682eV) occ=1.000 -0.5593419E+00 ( -15.221eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.179> orbital energies: 0.4554770E-01 ( 1.239eV) occ=1.000 0.3267510E-01 ( 0.889eV) occ=1.000 0.3209428E-01 ( 0.873eV) occ=1.000 -0.4801498E-02 ( -0.131eV) occ=1.000 -0.9833977E-01 ( -2.676eV) occ=1.000 -0.9924831E-01 ( -2.701eV) occ=1.000 -0.5428575E+00 ( -14.772eV) occ=1.000 -0.5431257E+00 ( -14.779eV) occ=1.000 Total BAND energy : -0.3439111403E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.269275E+01 main loop : 0.219924E+01 epilogue : 0.403060E+00 total : 0.529505E+01 cputime/step: 0.328245E-01 ( 67 evalulations, 30 linesearches) Time spent doing total step FFTs : 0.252140E+00 0.376329E-02 dot products : 0.497577E+00 0.742652E-02 geodesic : 0.228248E+00 0.340668E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.362083E+00 0.540422E-02 local pseudopotentials : 0.125885E-03 0.187888E-05 non-local pseudopotentials : 0.112660E+00 0.168149E-02 hartree potentials : 0.519013E-02 0.774647E-04 ion-ion interaction : 0.567794E-02 0.847454E-04 structure factors : 0.452613E-02 0.675542E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.233281E+00 0.348180E-02 queue fft : 0.124234E+01 0.185425E-01 queue fft (serial) : 0.353793E+00 0.528049E-02 queue fft (message passing): 0.865314E+00 0.129151E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:07 2012 <<< Line search: step= 0.90 grad=-1.3D-04 hess= 1.4D-04 energy= -34.391114 mode=bracket new step= 0.45 predicted energy= -34.391143 -------- Step 22 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00037383 -0.00052728 4.64106951 2 O 8.0000 0.87975566 1.53793239 1.04500436 3 O 8.0000 1.77190462 -0.01333938 3.59618053 4 H 1.0000 0.88286248 1.52927896 1.98753125 5 H 1.0000 1.76622248 -0.00671316 2.65360483 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.650 -1.542 0.000 > a2=< 0.000 3.066 0.000 > a3=< 0.000 -0.001 4.641 > a= 3.066 b= 3.066 c= 4.641 alpha= 90.007 beta= 89.993 gamma= 120.192 omega= 37.7 reciprocal lattice vectors in a.u. b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.716 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:07 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4485 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4485 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4485 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.144333E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.281903E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.007 -2.913 0.000 > a2=< 0.000 5.793 0.000 > a3=< 0.001 -0.001 8.770 > reciprocal: b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.716 > lattice: a= 5.793 b= 5.793 c= 8.770 alpha= 90.007 beta= 89.993 gamma= 120.192 volume : 254.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.61701876 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.362 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11709 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 42( 4307 waves 358 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 42( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 42( 4307 waves 358 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 42( 4310 waves 359 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 42( 4303 waves 358 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:10 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439111935E+02 -0.96536E-05 0.88395E-03 20 -0.3439114297E+02 -0.39768E-06 0.10671E-05 30 -0.3439114385E+02 -0.88079E-07 0.51682E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:12 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439114385E+02 ( -0.68782E+01/ion) total orbital energy: -0.2195632466E+01 ( -0.27445E+00/electron) hartree energy : 0.1108536888E+02 ( 0.13857E+01/electron) exc-corr energy : -0.8631603277E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2341434086E+02 ( -0.46829E+01/ion) K.S. kinetic energy : 0.2430971235E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1177272772E+02 ( -0.14716E+01/electron) K.S. V_nl energy : -0.1963003206E+01 ( -0.24538E+00/electron) K.S. V_Hart energy : 0.2217073775E+02 ( 0.27713E+01/electron) K.S. V_xc energy : -0.1093580163E+02 ( -0.13670E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1028722500E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.179> orbital energies: 0.4740460E-01 ( 1.290eV) occ=1.000 0.3479796E-01 ( 0.947eV) occ=1.000 0.3361543E-01 ( 0.915eV) occ=1.000 -0.2884853E-02 ( -0.079eV) occ=1.000 -0.9617203E-01 ( -2.617eV) occ=1.000 -0.9777990E-01 ( -2.661eV) occ=1.000 -0.5404578E+00 ( -14.707eV) occ=1.000 -0.5409006E+00 ( -14.719eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.362 0.179> orbital energies: 0.8791008E-01 ( 2.392eV) occ=1.000 0.5995484E-01 ( 1.631eV) occ=1.000 0.3559790E-01 ( 0.969eV) occ=1.000 0.1354193E-01 ( 0.368eV) occ=1.000 -0.7180985E-01 ( -1.954eV) occ=1.000 -0.1287350E+00 ( -3.503eV) occ=1.000 -0.5363924E+00 ( -14.596eV) occ=1.000 -0.5580321E+00 ( -15.185eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.179> orbital energies: 0.8725134E-01 ( 2.374eV) occ=1.000 0.6230721E-01 ( 1.695eV) occ=1.000 0.4008448E-01 ( 1.091eV) occ=1.000 0.8866708E-02 ( 0.241eV) occ=1.000 -0.7419772E-01 ( -2.019eV) occ=1.000 -0.1262790E+00 ( -3.436eV) occ=1.000 -0.5371391E+00 ( -14.616eV) occ=1.000 -0.5576850E+00 ( -15.176eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.179> orbital energies: 0.8614410E-01 ( 2.344eV) occ=1.000 0.6142742E-01 ( 1.672eV) occ=1.000 0.4020994E-01 ( 1.094eV) occ=1.000 0.1038322E-01 ( 0.283eV) occ=1.000 -0.7567934E-01 ( -2.059eV) occ=1.000 -0.1253777E+00 ( -3.412eV) occ=1.000 -0.5372086E+00 ( -14.618eV) occ=1.000 -0.5573625E+00 ( -15.167eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9908665E-01 ( 2.696eV) occ=1.000 0.9771185E-01 ( 2.659eV) occ=1.000 0.7733146E-01 ( 2.104eV) occ=1.000 0.7684403E-01 ( 2.091eV) occ=1.000 -0.5054032E-01 ( -1.375eV) occ=1.000 -0.1515598E+00 ( -4.124eV) occ=1.000 -0.5415034E+00 ( -14.735eV) occ=1.000 -0.5780510E+00 ( -15.730eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.179> orbital energies: 0.8790675E-01 ( 2.392eV) occ=1.000 0.5995019E-01 ( 1.631eV) occ=1.000 0.3559856E-01 ( 0.969eV) occ=1.000 0.1354268E-01 ( 0.369eV) occ=1.000 -0.7180957E-01 ( -1.954eV) occ=1.000 -0.1287334E+00 ( -3.503eV) occ=1.000 -0.5363917E+00 ( -14.596eV) occ=1.000 -0.5580312E+00 ( -15.185eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.8897600E-01 ( 2.421eV) occ=1.000 0.6085765E-01 ( 1.656eV) occ=1.000 0.3621445E-01 ( 0.985eV) occ=1.000 0.1192399E-01 ( 0.324eV) occ=1.000 -0.7189522E-01 ( -1.956eV) occ=1.000 -0.1286510E+00 ( -3.501eV) occ=1.000 -0.5364040E+00 ( -14.596eV) occ=1.000 -0.5582861E+00 ( -15.192eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.362 -0.179> orbital energies: 0.8614726E-01 ( 2.344eV) occ=1.000 0.6143226E-01 ( 1.672eV) occ=1.000 0.4020973E-01 ( 1.094eV) occ=1.000 0.1038261E-01 ( 0.283eV) occ=1.000 -0.7568082E-01 ( -2.059eV) occ=1.000 -0.1253786E+00 ( -3.412eV) occ=1.000 -0.5372093E+00 ( -14.618eV) occ=1.000 -0.5573634E+00 ( -15.167eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.179> orbital energies: 0.4740459E-01 ( 1.290eV) occ=1.000 0.3479816E-01 ( 0.947eV) occ=1.000 0.3361523E-01 ( 0.915eV) occ=1.000 -0.2884861E-02 ( -0.079eV) occ=1.000 -0.9617152E-01 ( -2.617eV) occ=1.000 -0.9778039E-01 ( -2.661eV) occ=1.000 -0.5404579E+00 ( -14.707eV) occ=1.000 -0.5409005E+00 ( -14.719eV) occ=1.000 Total BAND energy : -0.3439114385E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00003 0.00002 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00006 0.00002 ) 2 O ( 0.00018 -0.00045 -0.00065 ) 3 O ( -0.00029 0.00036 0.00061 ) 4 H ( -0.00005 0.00004 0.00181 ) 5 H ( 0.00001 -0.00007 -0.00177 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.276845E-02 |F|/nion = 0.553690E-03 max|Fatom|= 0.181452E-02 ( 0.093eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4485 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4485 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4485 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00126 -0.00081 -0.00013 ) ( -0.00021 -0.00098 0.00023 ) ( -0.00023 0.00023 0.00161 ) =================================================== |S| = 0.24552E-02 pressure = -.212E-03 au = -.624E-01 Mbar = -.624E+01 GPa = -.616E+05 atm dE/da = -0.00099 dE/db = -0.00098 dE/dc = 0.00161 dE/dalpha = -0.00133 dE/dbeta = 0.00133 dE/dgamma = 0.00471 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268492E+01 main loop : 0.464633E+01 epilogue : 0.403387E+00 total : 0.773464E+01 cputime/step: 0.829702E-01 ( 56 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.221317E+00 0.395209E-02 dot products : 0.810627E+00 0.144755E-01 geodesic : 0.172640E+00 0.308285E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.306264E+00 0.546900E-02 local pseudopotentials : 0.154710E-02 0.276268E-04 non-local pseudopotentials : 0.120806E+00 0.215725E-02 hartree potentials : 0.439405E-02 0.784653E-04 ion-ion interaction : 0.210710E-01 0.376267E-03 structure factors : 0.458476E-02 0.818706E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.202764E+00 0.362079E-02 queue fft : 0.103769E+01 0.185302E-01 queue fft (serial) : 0.295472E+00 0.527629E-02 queue fft (message passing): 0.722698E+00 0.129053E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:15 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 22 -34.39114385 -2.9D-05 0.01590 0.00537 0.00603 0.01760 281.3 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:15 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4426 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4426 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4426 - - filtered - Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs new_filename: band-xxx-unknown-10160-2012-2-1-11:4.movecs converting : 24x 24x 42 --> 24x 24x 40 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.783779E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.759677E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.847976E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.748380E-05 ( 0.799999E+01) - error(after)= 0.266454E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.402221E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.729627E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.841434E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.748378E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.783780E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.991 -2.907 0.000 > a2=< 0.000 5.775 0.000 > a3=< 0.001 -0.002 8.717 > reciprocal: b1=< 1.259 0.000 0.000 > b2=< 0.634 1.088 0.000 > b3=< 0.000 0.000 0.721 > lattice: a= 5.775 b= 5.775 c= 8.717 alpha= 90.011 beta= 89.989 gamma= 120.218 volume : 251.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.61904193 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.631 0.363 0.180> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.363 0.180> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.363 0.180> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.420 0.000 0.180> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.180> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.420 0.000 -0.180> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.363 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.363 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.631 0.363 -0.180> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4252 waves 354 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4244 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4253 waves 354 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4250 waves 354 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4254 waves 354 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4244 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4253 waves 354 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:18 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439041595E+02 -0.14845E-04 0.14597E-02 20 -0.3439044803E+02 -0.54371E-06 0.15390E-05 30 -0.3439044948E+02 -0.79287E-07 0.19068E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:19 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439044948E+02 ( -0.68781E+01/ion) total orbital energy: -0.2144799340E+01 ( -0.26810E+00/electron) hartree energy : 0.1100751463E+02 ( 0.13759E+01/electron) exc-corr energy : -0.8638931778E+01 ( -0.10799E+01/electron) ion-ion energy : -0.2354455980E+02 ( -0.47089E+01/ion) K.S. kinetic energy : 0.2433472000E+02 ( 0.30418E+01/electron) K.S. V_l energy : -0.1170738842E+02 ( -0.14634E+01/electron) K.S. V_nl energy : -0.1966143121E+01 ( -0.24577E+00/electron) K.S. V_Hart energy : 0.2201502927E+02 ( 0.27519E+01/electron) K.S. V_xc energy : -0.1094535607E+02 ( -0.13682E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1070017794E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.631 0.363 0.180> orbital energies: 0.5077275E-01 ( 1.382eV) occ=1.000 0.3838362E-01 ( 1.044eV) occ=1.000 0.3664522E-01 ( 0.997eV) occ=1.000 -0.7126581E-04 ( -0.002eV) occ=1.000 -0.9300658E-01 ( -2.531eV) occ=1.000 -0.9525242E-01 ( -2.592eV) occ=1.000 -0.5373084E+00 ( -14.621eV) occ=1.000 -0.5379594E+00 ( -14.639eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.363 0.180> orbital energies: 0.9164597E-01 ( 2.494eV) occ=1.000 0.6339715E-01 ( 1.725eV) occ=1.000 0.3891433E-01 ( 1.059eV) occ=1.000 0.1693597E-01 ( 0.461eV) occ=1.000 -0.6862118E-01 ( -1.867eV) occ=1.000 -0.1261886E+00 ( -3.434eV) occ=1.000 -0.5330498E+00 ( -14.505eV) occ=1.000 -0.5555748E+00 ( -15.118eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.363 0.180> orbital energies: 0.9128075E-01 ( 2.484eV) occ=1.000 0.6594560E-01 ( 1.794eV) occ=1.000 0.4366495E-01 ( 1.188eV) occ=1.000 0.1133282E-01 ( 0.308eV) occ=1.000 -0.7053541E-01 ( -1.919eV) occ=1.000 -0.1238187E+00 ( -3.369eV) occ=1.000 -0.5337697E+00 ( -14.525eV) occ=1.000 -0.5553048E+00 ( -15.111eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.420 0.000 0.180> orbital energies: 0.8979293E-01 ( 2.443eV) occ=1.000 0.6492580E-01 ( 1.767eV) occ=1.000 0.4385130E-01 ( 1.193eV) occ=1.000 0.1345427E-01 ( 0.366eV) occ=1.000 -0.7271245E-01 ( -1.979eV) occ=1.000 -0.1225971E+00 ( -3.336eV) occ=1.000 -0.5339120E+00 ( -14.529eV) occ=1.000 -0.5548720E+00 ( -15.099eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.180> orbital energies: 0.1032620E+00 ( 2.810eV) occ=1.000 0.1013835E+00 ( 2.759eV) occ=1.000 0.8106576E-01 ( 2.206eV) occ=1.000 0.8055708E-01 ( 2.192eV) occ=1.000 -0.4680344E-01 ( -1.274eV) occ=1.000 -0.1490522E+00 ( -4.056eV) occ=1.000 -0.5381840E+00 ( -14.645eV) occ=1.000 -0.5761595E+00 ( -15.678eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.420 0.000 -0.180> orbital energies: 0.9163432E-01 ( 2.494eV) occ=1.000 0.6338831E-01 ( 1.725eV) occ=1.000 0.3891499E-01 ( 1.059eV) occ=1.000 0.1693533E-01 ( 0.461eV) occ=1.000 -0.6862315E-01 ( -1.867eV) occ=1.000 -0.1261865E+00 ( -3.434eV) occ=1.000 -0.5330490E+00 ( -14.505eV) occ=1.000 -0.5555738E+00 ( -15.118eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.363 0.180> orbital energies: 0.9306197E-01 ( 2.532eV) occ=1.000 0.6445222E-01 ( 1.754eV) occ=1.000 0.3979781E-01 ( 1.083eV) occ=1.000 0.1468928E-01 ( 0.400eV) occ=1.000 -0.6868178E-01 ( -1.869eV) occ=1.000 -0.1260203E+00 ( -3.429eV) occ=1.000 -0.5330206E+00 ( -14.504eV) occ=1.000 -0.5559124E+00 ( -15.127eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.363 -0.180> orbital energies: 0.8979689E-01 ( 2.444eV) occ=1.000 0.6493200E-01 ( 1.767eV) occ=1.000 0.4385142E-01 ( 1.193eV) occ=1.000 0.1345402E-01 ( 0.366eV) occ=1.000 -0.7271530E-01 ( -1.979eV) occ=1.000 -0.1225981E+00 ( -3.336eV) occ=1.000 -0.5339130E+00 ( -14.529eV) occ=1.000 -0.5548732E+00 ( -15.099eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.631 0.363 -0.180> orbital energies: 0.5077269E-01 ( 1.382eV) occ=1.000 0.3838392E-01 ( 1.044eV) occ=1.000 0.3664495E-01 ( 0.997eV) occ=1.000 -0.7128381E-04 ( -0.002eV) occ=1.000 -0.9300572E-01 ( -2.531eV) occ=1.000 -0.9525325E-01 ( -2.592eV) occ=1.000 -0.5373086E+00 ( -14.621eV) occ=1.000 -0.5379593E+00 ( -14.639eV) occ=1.000 Total BAND energy : -0.3439044948E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.282148E+01 main loop : 0.180783E+01 epilogue : 0.384751E+00 total : 0.501407E+01 cputime/step: 0.301305E-01 ( 60 evalulations, 27 linesearches) Time spent doing total step FFTs : 0.211513E+00 0.352521E-02 dot products : 0.422349E+00 0.703916E-02 geodesic : 0.175526E+00 0.292544E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.306463E+00 0.510772E-02 local pseudopotentials : 0.123978E-03 0.206629E-05 non-local pseudopotentials : 0.992026E-01 0.165338E-02 hartree potentials : 0.463247E-02 0.772079E-04 ion-ion interaction : 0.536704E-02 0.894507E-04 structure factors : 0.397586E-02 0.662643E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.206868E+00 0.344781E-02 queue fft : 0.101271E+01 0.168785E-01 queue fft (serial) : 0.241385E+00 0.402308E-02 queue fft (message passing): 0.751617E+00 0.125269E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:20 2012 <<< Line search: step= 1.00 grad=-9.3D-05 hess= 7.9D-04 energy= -34.390449 mode=bracket new step= 0.06 predicted energy= -34.391147 -------- Step 23 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00037810 -0.00055701 4.63940667 2 O 8.0000 0.87948565 1.53784374 1.04496788 3 O 8.0000 1.77170093 -0.01359384 3.59455904 4 H 1.0000 0.88264153 1.52897270 1.98738925 5 H 1.0000 1.76587180 -0.00684292 2.65209325 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.649 -1.541 0.000 > a2=< 0.000 3.065 0.000 > a3=< 0.000 -0.001 4.639 > a= 3.065 b= 3.065 c= 4.639 alpha= 90.007 beta= 89.993 gamma= 120.193 omega= 37.7 reciprocal lattice vectors in a.u. b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.717 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:20 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4436 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4436 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4436 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.006 -2.913 0.000 > a2=< 0.000 5.792 0.000 > a3=< 0.001 -0.001 8.767 > reciprocal: b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.717 > lattice: a= 5.792 b= 5.792 c= 8.767 alpha= 90.007 beta= 89.993 gamma= 120.193 volume : 254.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61713822 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.362 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11701 waves 975 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4290 waves 357 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4298 waves 358 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4294 waves 357 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4298 waves 358 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4298 waves 358 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4295 waves 357 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4298 waves 358 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4290 waves 357 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439096538E+02 -0.14235E-04 0.12823E-02 20 -0.3439099504E+02 -0.43924E-06 0.14263E-05 30 -0.3439099601E+02 -0.99083E-07 0.87866E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:24 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439099601E+02 ( -0.68782E+01/ion) total orbital energy: -0.2192639235E+01 ( -0.27408E+00/electron) hartree energy : 0.1108065058E+02 ( 0.13851E+01/electron) exc-corr energy : -0.8631983836E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2342204771E+02 ( -0.46844E+01/ion) K.S. kinetic energy : 0.2431019868E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1176869300E+02 ( -0.14711E+01/electron) K.S. V_nl energy : -0.1962331097E+01 ( -0.24529E+00/electron) K.S. V_Hart energy : 0.2216130115E+02 ( 0.27702E+01/electron) K.S. V_xc energy : -0.1093632535E+02 ( -0.13670E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1030862939E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.179> orbital energies: 0.4760215E-01 ( 1.295eV) occ=1.000 0.3501781E-01 ( 0.953eV) occ=1.000 0.3379228E-01 ( 0.920eV) occ=1.000 -0.2720617E-02 ( -0.074eV) occ=1.000 -0.9593864E-01 ( -2.611eV) occ=1.000 -0.9758964E-01 ( -2.656eV) occ=1.000 -0.5403128E+00 ( -14.703eV) occ=1.000 -0.5407689E+00 ( -14.715eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.362 0.179> orbital energies: 0.8813062E-01 ( 2.398eV) occ=1.000 0.6015686E-01 ( 1.637eV) occ=1.000 0.3579386E-01 ( 0.974eV) occ=1.000 0.1374636E-01 ( 0.374eV) occ=1.000 -0.7157964E-01 ( -1.948eV) occ=1.000 -0.1285465E+00 ( -3.498eV) occ=1.000 -0.5362383E+00 ( -14.592eV) occ=1.000 -0.5579250E+00 ( -15.182eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.179> orbital energies: 0.8747990E-01 ( 2.380eV) occ=1.000 0.6251469E-01 ( 1.701eV) occ=1.000 0.4030749E-01 ( 1.097eV) occ=1.000 0.9016866E-02 ( 0.245eV) occ=1.000 -0.7393103E-01 ( -2.012eV) occ=1.000 -0.1260993E+00 ( -3.431eV) occ=1.000 -0.5369831E+00 ( -14.612eV) occ=1.000 -0.5575826E+00 ( -15.173eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.179> orbital energies: 0.8636141E-01 ( 2.350eV) occ=1.000 0.6163134E-01 ( 1.677eV) occ=1.000 0.4042294E-01 ( 1.100eV) occ=1.000 0.1056944E-01 ( 0.288eV) occ=1.000 -0.7545607E-01 ( -2.053eV) occ=1.000 -0.1251791E+00 ( -3.406eV) occ=1.000 -0.5370575E+00 ( -14.614eV) occ=1.000 -0.5572532E+00 ( -15.164eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9932225E-01 ( 2.703eV) occ=1.000 0.9792260E-01 ( 2.665eV) occ=1.000 0.7754088E-01 ( 2.110eV) occ=1.000 0.7705551E-01 ( 2.097eV) occ=1.000 -0.5028993E-01 ( -1.368eV) occ=1.000 -0.1513882E+00 ( -4.120eV) occ=1.000 -0.5413514E+00 ( -14.731eV) occ=1.000 -0.5779754E+00 ( -15.728eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.179> orbital energies: 0.8812726E-01 ( 2.398eV) occ=1.000 0.6015216E-01 ( 1.637eV) occ=1.000 0.3579453E-01 ( 0.974eV) occ=1.000 0.1374705E-01 ( 0.374eV) occ=1.000 -0.7157935E-01 ( -1.948eV) occ=1.000 -0.1285449E+00 ( -3.498eV) occ=1.000 -0.5362375E+00 ( -14.592eV) occ=1.000 -0.5579240E+00 ( -15.182eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.8920785E-01 ( 2.427eV) occ=1.000 0.6105831E-01 ( 1.661eV) occ=1.000 0.3644258E-01 ( 0.992eV) occ=1.000 0.1208997E-01 ( 0.329eV) occ=1.000 -0.7166839E-01 ( -1.950eV) occ=1.000 -0.1284534E+00 ( -3.495eV) occ=1.000 -0.5362470E+00 ( -14.592eV) occ=1.000 -0.5581842E+00 ( -15.189eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.362 -0.179> orbital energies: 0.8636460E-01 ( 2.350eV) occ=1.000 0.6163625E-01 ( 1.677eV) occ=1.000 0.4042276E-01 ( 1.100eV) occ=1.000 0.1056889E-01 ( 0.288eV) occ=1.000 -0.7545762E-01 ( -2.053eV) occ=1.000 -0.1251800E+00 ( -3.406eV) occ=1.000 -0.5370582E+00 ( -14.614eV) occ=1.000 -0.5572542E+00 ( -15.164eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.179> orbital energies: 0.4760213E-01 ( 1.295eV) occ=1.000 0.3501802E-01 ( 0.953eV) occ=1.000 0.3379207E-01 ( 0.920eV) occ=1.000 -0.2720625E-02 ( -0.074eV) occ=1.000 -0.9593810E-01 ( -2.611eV) occ=1.000 -0.9759016E-01 ( -2.656eV) occ=1.000 -0.5403129E+00 ( -14.703eV) occ=1.000 -0.5407688E+00 ( -14.715eV) occ=1.000 Total BAND energy : -0.3439099601E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00010 0.00007 0.00002 ) 2 O ( 0.00026 -0.00064 -0.00057 ) 3 O ( -0.00041 0.00053 0.00053 ) 4 H ( -0.00003 0.00003 0.00190 ) 5 H ( 0.00001 -0.00005 -0.00186 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.293518E-02 |F|/nion = 0.587037E-03 max|Fatom|= 0.190086E-02 ( 0.098eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4436 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4436 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4436 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00137 -0.00085 -0.00015 ) ( -0.00019 -0.00108 0.00027 ) ( -0.00027 0.00027 0.00160 ) =================================================== |S| = 0.25692E-02 pressure = -.284E-03 au = -.835E-01 Mbar = -.835E+01 GPa = -.824E+05 atm dE/da = -0.00109 dE/db = -0.00108 dE/dc = 0.00160 dE/dalpha = -0.00157 dE/dbeta = 0.00156 dE/dgamma = 0.00493 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257585E+01 main loop : 0.445544E+01 epilogue : 0.385638E+00 total : 0.741693E+01 cputime/step: 0.781656E-01 ( 57 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.214697E+00 0.376662E-02 dot products : 0.799703E+00 0.140299E-01 geodesic : 0.174951E+00 0.306931E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.296607E+00 0.520364E-02 local pseudopotentials : 0.233197E-02 0.409118E-04 non-local pseudopotentials : 0.118828E+00 0.208469E-02 hartree potentials : 0.437164E-02 0.766955E-04 ion-ion interaction : 0.208967E-01 0.366608E-03 structure factors : 0.451491E-02 0.792089E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.203947E+00 0.357801E-02 queue fft : 0.966782E+00 0.169611E-01 queue fft (serial) : 0.229648E+00 0.402891E-02 queue fft (message passing): 0.718040E+00 0.125972E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:27 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 23 -34.39099601 1.5D-04 0.01666 0.00565 0.00076 0.00315 293.8 ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:27 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4429 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4429 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4429 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.706730E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.671364E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.716885E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.683492E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.402333E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.671363E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.725844E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.683496E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.694158E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.988 -2.906 0.000 > a2=< 0.000 5.773 0.000 > a3=< 0.001 -0.002 8.719 > reciprocal: b1=< 1.260 0.000 0.000 > b2=< 0.634 1.088 0.000 > b3=< 0.000 0.000 0.721 > lattice: a= 5.773 b= 5.773 c= 8.719 alpha= 90.011 beta= 89.989 gamma= 120.223 volume : 251.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61854647 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.631 0.363 0.180> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.363 0.180> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.363 0.180> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.420 0.000 0.180> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.180> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.420 0.000 -0.180> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.363 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.363 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.631 0.363 -0.180> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4234 waves 352 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4250 waves 354 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4235 waves 352 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:30 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034846E+02 -0.14518E-04 0.14420E-02 20 -0.3439037988E+02 -0.47581E-06 0.14574E-05 30 -0.3439038104E+02 -0.84540E-07 0.11477E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:32 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038104E+02 ( -0.68781E+01/ion) total orbital energy: -0.2141645045E+01 ( -0.26771E+00/electron) hartree energy : 0.1100228194E+02 ( 0.13753E+01/electron) exc-corr energy : -0.8639070778E+01 ( -0.10799E+01/electron) ion-ion energy : -0.2355290218E+02 ( -0.47106E+01/ion) K.S. kinetic energy : 0.2433491076E+02 ( 0.30419E+01/electron) K.S. V_l energy : -0.1170291562E+02 ( -0.14629E+01/electron) K.S. V_nl energy : -0.1965763218E+01 ( -0.24572E+00/electron) K.S. V_Hart energy : 0.2200456387E+02 ( 0.27506E+01/electron) K.S. V_xc energy : -0.1094551890E+02 ( -0.13682E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1072382758E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.631 0.363 0.180> orbital energies: 0.5091406E-01 ( 1.385eV) occ=1.000 0.3855569E-01 ( 1.049eV) occ=1.000 0.3674473E-01 ( 1.000eV) occ=1.000 0.1143584E-03 ( 0.003eV) occ=1.000 -0.9278585E-01 ( -2.525eV) occ=1.000 -0.9511647E-01 ( -2.588eV) occ=1.000 -0.5370292E+00 ( -14.613eV) occ=1.000 -0.5377019E+00 ( -14.632eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.363 0.180> orbital energies: 0.9185543E-01 ( 2.500eV) occ=1.000 0.6365461E-01 ( 1.732eV) occ=1.000 0.3904092E-01 ( 1.062eV) occ=1.000 0.1711089E-01 ( 0.466eV) occ=1.000 -0.6843559E-01 ( -1.862eV) occ=1.000 -0.1260567E+00 ( -3.430eV) occ=1.000 -0.5327981E+00 ( -14.498eV) occ=1.000 -0.5553383E+00 ( -15.112eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.363 0.180> orbital energies: 0.9153080E-01 ( 2.491eV) occ=1.000 0.6622464E-01 ( 1.802eV) occ=1.000 0.4379521E-01 ( 1.192eV) occ=1.000 0.1142092E-01 ( 0.311eV) occ=1.000 -0.7028995E-01 ( -1.913eV) occ=1.000 -0.1237119E+00 ( -3.366eV) occ=1.000 -0.5335149E+00 ( -14.518eV) occ=1.000 -0.5550792E+00 ( -15.105eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.420 0.000 0.180> orbital energies: 0.9000498E-01 ( 2.449eV) occ=1.000 0.6518433E-01 ( 1.774eV) occ=1.000 0.4398715E-01 ( 1.197eV) occ=1.000 0.1363271E-01 ( 0.371eV) occ=1.000 -0.7255704E-01 ( -1.974eV) occ=1.000 -0.1224405E+00 ( -3.332eV) occ=1.000 -0.5336652E+00 ( -14.522eV) occ=1.000 -0.5546310E+00 ( -15.092eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.180> orbital energies: 0.1035538E+00 ( 2.818eV) occ=1.000 0.1016091E+00 ( 2.765eV) occ=1.000 0.8134212E-01 ( 2.213eV) occ=1.000 0.8082156E-01 ( 2.199eV) occ=1.000 -0.4662245E-01 ( -1.269eV) occ=1.000 -0.1489636E+00 ( -4.054eV) occ=1.000 -0.5379750E+00 ( -14.639eV) occ=1.000 -0.5759750E+00 ( -15.673eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.420 0.000 -0.180> orbital energies: 0.9185069E-01 ( 2.499eV) occ=1.000 0.6364794E-01 ( 1.732eV) occ=1.000 0.3904207E-01 ( 1.062eV) occ=1.000 0.1711118E-01 ( 0.466eV) occ=1.000 -0.6843542E-01 ( -1.862eV) occ=1.000 -0.1260539E+00 ( -3.430eV) occ=1.000 -0.5327970E+00 ( -14.498eV) occ=1.000 -0.5553369E+00 ( -15.112eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.363 0.180> orbital energies: 0.9331341E-01 ( 2.539eV) occ=1.000 0.6472989E-01 ( 1.761eV) occ=1.000 0.3996278E-01 ( 1.087eV) occ=1.000 0.1477499E-01 ( 0.402eV) occ=1.000 -0.6850514E-01 ( -1.864eV) occ=1.000 -0.1258738E+00 ( -3.425eV) occ=1.000 -0.5327687E+00 ( -14.497eV) occ=1.000 -0.5556843E+00 ( -15.121eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.363 -0.180> orbital energies: 0.9000949E-01 ( 2.449eV) occ=1.000 0.6519135E-01 ( 1.774eV) occ=1.000 0.4398727E-01 ( 1.197eV) occ=1.000 0.1363236E-01 ( 0.371eV) occ=1.000 -0.7256030E-01 ( -1.974eV) occ=1.000 -0.1224414E+00 ( -3.332eV) occ=1.000 -0.5336663E+00 ( -14.522eV) occ=1.000 -0.5546323E+00 ( -15.092eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.631 0.363 -0.180> orbital energies: 0.5091332E-01 ( 1.385eV) occ=1.000 0.3855598E-01 ( 1.049eV) occ=1.000 0.3674173E-01 ( 1.000eV) occ=1.000 0.1124038E-03 ( 0.003eV) occ=1.000 -0.9278510E-01 ( -2.525eV) occ=1.000 -0.9511773E-01 ( -2.588eV) occ=1.000 -0.5370294E+00 ( -14.613eV) occ=1.000 -0.5377019E+00 ( -14.632eV) occ=1.000 Total BAND energy : -0.3439038104E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.263074E+01 main loop : 0.174650E+01 epilogue : 0.383926E+00 total : 0.476116E+01 cputime/step: 0.301121E-01 ( 58 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.206336E+00 0.355753E-02 dot products : 0.410242E+00 0.707314E-02 geodesic : 0.169250E+00 0.291810E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.296306E+00 0.510872E-02 local pseudopotentials : 0.123978E-03 0.213755E-05 non-local pseudopotentials : 0.952766E-01 0.164270E-02 hartree potentials : 0.446296E-02 0.769475E-04 ion-ion interaction : 0.527310E-02 0.909156E-04 structure factors : 0.380372E-02 0.655814E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.200311E+00 0.345364E-02 queue fft : 0.977567E+00 0.168546E-01 queue fft (serial) : 0.232401E+00 0.400692E-02 queue fft (message passing): 0.726185E+00 0.125204E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:32 2012 <<< Line search: step= 0.50 grad=-1.5D-04 hess= 2.8D-03 energy= -34.390381 mode=bracket new step= 0.03 predicted energy= -34.390998 -------- Step 24 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00038001 -0.00058094 4.63802497 2 O 8.0000 0.87921551 1.53775221 1.04495308 3 O 8.0000 1.77149168 -0.01384358 3.59319660 4 H 1.0000 0.88242445 1.52866723 1.98729977 5 H 1.0000 1.76551898 -0.00696328 2.65080977 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.649 -1.541 0.000 > a2=< 0.000 3.065 0.000 > a3=< 0.000 -0.001 4.638 > a= 3.064 b= 3.065 c= 4.638 alpha= 90.007 beta= 89.993 gamma= 120.195 omega= 37.6 reciprocal lattice vectors in a.u. b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.717 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:32 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4435 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4435 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4435 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.005 -2.913 0.000 > a2=< 0.000 5.791 0.000 > a3=< 0.001 -0.001 8.765 > reciprocal: b1=< 1.255 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.717 > lattice: a= 5.791 b= 5.791 c= 8.765 alpha= 90.007 beta= 89.993 gamma= 120.195 volume : 254.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61721498 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.362 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11699 waves 974 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4287 waves 357 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4298 waves 358 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4292 waves 357 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4297 waves 358 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4274 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4298 waves 358 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4292 waves 357 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4297 waves 358 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4287 waves 357 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:35 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439094966E+02 -0.14101E-04 0.12795E-02 20 -0.3439097981E+02 -0.46176E-06 0.14678E-05 30 -0.3439098092E+02 -0.80417E-07 0.11054E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:36 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439098092E+02 ( -0.68782E+01/ion) total orbital energy: -0.2189881967E+01 ( -0.27374E+00/electron) hartree energy : 0.1107635600E+02 ( 0.13845E+01/electron) exc-corr energy : -0.8632369360E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2342919954E+02 ( -0.46858E+01/ion) K.S. kinetic energy : 0.2431160631E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1176510350E+02 ( -0.14706E+01/electron) K.S. V_nl energy : -0.1962577889E+01 ( -0.24532E+00/electron) K.S. V_Hart energy : 0.2215271200E+02 ( 0.27691E+01/electron) K.S. V_xc energy : -0.1093682594E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1033167164E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.179> orbital energies: 0.4778234E-01 ( 1.300eV) occ=1.000 0.3521004E-01 ( 0.958eV) occ=1.000 0.3395125E-01 ( 0.924eV) occ=1.000 -0.2565391E-02 ( -0.070eV) occ=1.000 -0.9576846E-01 ( -2.606eV) occ=1.000 -0.9745351E-01 ( -2.652eV) occ=1.000 -0.5401347E+00 ( -14.698eV) occ=1.000 -0.5406021E+00 ( -14.711eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.362 0.179> orbital energies: 0.8832981E-01 ( 2.404eV) occ=1.000 0.6034414E-01 ( 1.642eV) occ=1.000 0.3596649E-01 ( 0.979eV) occ=1.000 0.1392717E-01 ( 0.379eV) occ=1.000 -0.7141117E-01 ( -1.943eV) occ=1.000 -0.1284133E+00 ( -3.494eV) occ=1.000 -0.5360520E+00 ( -14.587eV) occ=1.000 -0.5577842E+00 ( -15.178eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.179> orbital energies: 0.8769670E-01 ( 2.386eV) occ=1.000 0.6271786E-01 ( 1.707eV) occ=1.000 0.4049681E-01 ( 1.102eV) occ=1.000 0.9146398E-02 ( 0.249eV) occ=1.000 -0.7373336E-01 ( -2.006eV) occ=1.000 -0.1259707E+00 ( -3.428eV) occ=1.000 -0.5367953E+00 ( -14.607eV) occ=1.000 -0.5574457E+00 ( -15.169eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.179> orbital energies: 0.8656120E-01 ( 2.355eV) occ=1.000 0.6182421E-01 ( 1.682eV) occ=1.000 0.4061313E-01 ( 1.105eV) occ=1.000 0.1073351E-01 ( 0.292eV) occ=1.000 -0.7530095E-01 ( -2.049eV) occ=1.000 -0.1250324E+00 ( -3.402eV) occ=1.000 -0.5368737E+00 ( -14.609eV) occ=1.000 -0.5571104E+00 ( -15.160eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9954971E-01 ( 2.709eV) occ=1.000 0.9812138E-01 ( 2.670eV) occ=1.000 0.7774487E-01 ( 2.116eV) occ=1.000 0.7725691E-01 ( 2.102eV) occ=1.000 -0.5009047E-01 ( -1.363eV) occ=1.000 -0.1512566E+00 ( -4.116eV) occ=1.000 -0.5411686E+00 ( -14.726eV) occ=1.000 -0.5778659E+00 ( -15.725eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.179> orbital energies: 0.8832647E-01 ( 2.404eV) occ=1.000 0.6033941E-01 ( 1.642eV) occ=1.000 0.3596714E-01 ( 0.979eV) occ=1.000 0.1392778E-01 ( 0.379eV) occ=1.000 -0.7141091E-01 ( -1.943eV) occ=1.000 -0.1284116E+00 ( -3.494eV) occ=1.000 -0.5360512E+00 ( -14.587eV) occ=1.000 -0.5577832E+00 ( -15.178eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.8942744E-01 ( 2.433eV) occ=1.000 0.6126355E-01 ( 1.667eV) occ=1.000 0.3663593E-01 ( 0.997eV) occ=1.000 0.1223412E-01 ( 0.333eV) occ=1.000 -0.7149641E-01 ( -1.946eV) occ=1.000 -0.1283136E+00 ( -3.492eV) occ=1.000 -0.5360583E+00 ( -14.587eV) occ=1.000 -0.5580478E+00 ( -15.185eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.362 -0.179> orbital energies: 0.8656436E-01 ( 2.356eV) occ=1.000 0.6182913E-01 ( 1.682eV) occ=1.000 0.4061302E-01 ( 1.105eV) occ=1.000 0.1073303E-01 ( 0.292eV) occ=1.000 -0.7530261E-01 ( -2.049eV) occ=1.000 -0.1250333E+00 ( -3.402eV) occ=1.000 -0.5368744E+00 ( -14.609eV) occ=1.000 -0.5571114E+00 ( -15.160eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.179> orbital energies: 0.4778233E-01 ( 1.300eV) occ=1.000 0.3521023E-01 ( 0.958eV) occ=1.000 0.3395107E-01 ( 0.924eV) occ=1.000 -0.2565399E-02 ( -0.070eV) occ=1.000 -0.9576789E-01 ( -2.606eV) occ=1.000 -0.9745406E-01 ( -2.652eV) occ=1.000 -0.5401348E+00 ( -14.698eV) occ=1.000 -0.5406019E+00 ( -14.711eV) occ=1.000 Total BAND energy : -0.3439098092E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00010 0.00007 0.00002 ) 2 O ( 0.00027 -0.00065 -0.00061 ) 3 O ( -0.00042 0.00055 0.00058 ) 4 H ( -0.00003 0.00003 0.00196 ) 5 H ( 0.00001 -0.00005 -0.00193 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.304600E-02 |F|/nion = 0.609200E-03 max|Fatom|= 0.196299E-02 ( 0.101eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4435 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4435 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4435 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00146 -0.00090 -0.00016 ) ( -0.00019 -0.00116 0.00027 ) ( -0.00028 0.00028 0.00154 ) =================================================== |S| = 0.26367E-02 pressure = -.363E-03 au = -.107E+00 Mbar = -.107E+02 GPa = -.105E+06 atm dE/da = -0.00117 dE/db = -0.00116 dE/dc = 0.00154 dE/dalpha = -0.00161 dE/dbeta = 0.00160 dE/dgamma = 0.00521 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258645E+01 main loop : 0.449891E+01 epilogue : 0.392844E+00 total : 0.747820E+01 cputime/step: 0.762526E-01 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.221575E+00 0.375551E-02 dot products : 0.785059E+00 0.133061E-01 geodesic : 0.181245E+00 0.307194E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.307198E+00 0.520675E-02 local pseudopotentials : 0.229335E-02 0.388703E-04 non-local pseudopotentials : 0.122041E+00 0.206849E-02 hartree potentials : 0.452113E-02 0.766293E-04 ion-ion interaction : 0.208931E-01 0.354120E-03 structure factors : 0.533100E-02 0.903560E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.209095E+00 0.354398E-02 queue fft : 0.100165E+01 0.169771E-01 queue fft (serial) : 0.237366E+00 0.402315E-02 queue fft (message passing): 0.744592E+00 0.126202E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:40 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 24 -34.39098092 1.5D-05 0.01720 0.00587 0.00066 0.00262 306.1 ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:40 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4430 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4430 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4430 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.695583E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.670311E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.688401E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.666768E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.450757E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.670308E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.682519E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.666762E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.695576E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.987 -2.905 0.000 > a2=< 0.000 5.772 0.000 > a3=< 0.001 -0.002 8.721 > reciprocal: b1=< 1.260 0.000 0.000 > b2=< 0.634 1.089 0.000 > b3=< 0.000 0.000 0.720 > lattice: a= 5.772 b= 5.772 c= 8.721 alpha= 90.011 beta= 89.990 gamma= 120.225 volume : 251.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61829062 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.631 0.363 0.180> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.363 0.180> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.363 0.180> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.420 0.000 0.180> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.180> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.420 0.000 -0.180> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.363 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.363 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.631 0.363 -0.180> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:42 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033324E+02 -0.12920E-04 0.12963E-02 20 -0.3439036127E+02 -0.42566E-06 0.13039E-05 30 -0.3439036222E+02 -0.99115E-07 0.81151E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036222E+02 ( -0.68781E+01/ion) total orbital energy: -0.2140498676E+01 ( -0.26756E+00/electron) hartree energy : 0.1100023983E+02 ( 0.13750E+01/electron) exc-corr energy : -0.8639084295E+01 ( -0.10799E+01/electron) ion-ion energy : -0.2355606838E+02 ( -0.47112E+01/ion) K.S. kinetic energy : 0.2433486446E+02 ( 0.30419E+01/electron) K.S. V_l energy : -0.1170117628E+02 ( -0.14626E+01/electron) K.S. V_nl energy : -0.1965607976E+01 ( -0.24570E+00/electron) K.S. V_Hart energy : 0.2200047965E+02 ( 0.27501E+01/electron) K.S. V_xc energy : -0.1094552895E+02 ( -0.13682E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1073288722E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.631 0.363 0.180> orbital energies: 0.5095757E-01 ( 1.387eV) occ=1.000 0.3859417E-01 ( 1.050eV) occ=1.000 0.3678832E-01 ( 1.001eV) occ=1.000 0.1851209E-03 ( 0.005eV) occ=1.000 -0.9272317E-01 ( -2.523eV) occ=1.000 -0.9504907E-01 ( -2.586eV) occ=1.000 -0.5369236E+00 ( -14.611eV) occ=1.000 -0.5375957E+00 ( -14.629eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.363 0.180> orbital energies: 0.9193431E-01 ( 2.502eV) occ=1.000 0.6375420E-01 ( 1.735eV) occ=1.000 0.3907983E-01 ( 1.063eV) occ=1.000 0.1715739E-01 ( 0.467eV) occ=1.000 -0.6837228E-01 ( -1.861eV) occ=1.000 -0.1260075E+00 ( -3.429eV) occ=1.000 -0.5327015E+00 ( -14.496eV) occ=1.000 -0.5552442E+00 ( -15.109eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.363 0.180> orbital energies: 0.9161368E-01 ( 2.493eV) occ=1.000 0.6633414E-01 ( 1.805eV) occ=1.000 0.4383112E-01 ( 1.193eV) occ=1.000 0.1147062E-01 ( 0.312eV) occ=1.000 -0.7023223E-01 ( -1.911eV) occ=1.000 -0.1236627E+00 ( -3.365eV) occ=1.000 -0.5334213E+00 ( -14.515eV) occ=1.000 -0.5549859E+00 ( -15.102eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.420 0.000 0.180> orbital energies: 0.9008384E-01 ( 2.451eV) occ=1.000 0.6528485E-01 ( 1.777eV) occ=1.000 0.4402340E-01 ( 1.198eV) occ=1.000 0.1367783E-01 ( 0.372eV) occ=1.000 -0.7248957E-01 ( -1.973eV) occ=1.000 -0.1223928E+00 ( -3.331eV) occ=1.000 -0.5335695E+00 ( -14.519eV) occ=1.000 -0.5545363E+00 ( -15.090eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.180> orbital energies: 0.1036644E+00 ( 2.821eV) occ=1.000 0.1017070E+00 ( 2.768eV) occ=1.000 0.8145763E-01 ( 2.217eV) occ=1.000 0.8092989E-01 ( 2.202eV) occ=1.000 -0.4656388E-01 ( -1.267eV) occ=1.000 -0.1489390E+00 ( -4.053eV) occ=1.000 -0.5378992E+00 ( -14.637eV) occ=1.000 -0.5759011E+00 ( -15.671eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.420 0.000 -0.180> orbital energies: 0.9192991E-01 ( 2.502eV) occ=1.000 0.6374782E-01 ( 1.735eV) occ=1.000 0.3908118E-01 ( 1.063eV) occ=1.000 0.1715717E-01 ( 0.467eV) occ=1.000 -0.6837215E-01 ( -1.861eV) occ=1.000 -0.1260047E+00 ( -3.429eV) occ=1.000 -0.5327005E+00 ( -14.496eV) occ=1.000 -0.5552429E+00 ( -15.109eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.363 0.180> orbital energies: 0.9339720E-01 ( 2.541eV) occ=1.000 0.6483836E-01 ( 1.764eV) occ=1.000 0.3999759E-01 ( 1.088eV) occ=1.000 0.1482523E-01 ( 0.403eV) occ=1.000 -0.6844199E-01 ( -1.862eV) occ=1.000 -0.1258291E+00 ( -3.424eV) occ=1.000 -0.5326741E+00 ( -14.495eV) occ=1.000 -0.5555918E+00 ( -15.119eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.363 -0.180> orbital energies: 0.9008801E-01 ( 2.451eV) occ=1.000 0.6529159E-01 ( 1.777eV) occ=1.000 0.4402357E-01 ( 1.198eV) occ=1.000 0.1367792E-01 ( 0.372eV) occ=1.000 -0.7249330E-01 ( -1.973eV) occ=1.000 -0.1223934E+00 ( -3.331eV) occ=1.000 -0.5335707E+00 ( -14.519eV) occ=1.000 -0.5545375E+00 ( -15.090eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.631 0.363 -0.180> orbital energies: 0.5095749E-01 ( 1.387eV) occ=1.000 0.3859446E-01 ( 1.050eV) occ=1.000 0.3678806E-01 ( 1.001eV) occ=1.000 0.1851016E-03 ( 0.005eV) occ=1.000 -0.9272211E-01 ( -2.523eV) occ=1.000 -0.9505009E-01 ( -2.586eV) occ=1.000 -0.5369237E+00 ( -14.611eV) occ=1.000 -0.5375955E+00 ( -14.629eV) occ=1.000 Total BAND energy : -0.3439036222E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260213E+01 main loop : 0.169326E+01 epilogue : 0.380961E+00 total : 0.467636E+01 cputime/step: 0.302368E-01 ( 56 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.200627E+00 0.358262E-02 dot products : 0.398164E+00 0.711007E-02 geodesic : 0.163137E+00 0.291317E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.287112E+00 0.512699E-02 local pseudopotentials : 0.124931E-03 0.223092E-05 non-local pseudopotentials : 0.926833E-01 0.165506E-02 hartree potentials : 0.436473E-02 0.779416E-04 ion-ion interaction : 0.537205E-02 0.959294E-04 structure factors : 0.370073E-02 0.660844E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.194935E+00 0.348099E-02 queue fft : 0.947514E+00 0.169199E-01 queue fft (serial) : 0.224832E+00 0.401485E-02 queue fft (message passing): 0.704162E+00 0.125743E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:44 2012 <<< Line search: step= 0.25 grad=-2.5D-04 hess= 1.1D-02 energy= -34.390362 mode=bracket new step= 0.01 predicted energy= -34.390982 -------- Step 25 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00038086 -0.00059849 4.63697849 2 O 8.0000 0.87899593 1.53766461 1.04494978 3 O 8.0000 1.77130933 -0.01404018 3.59215649 4 H 1.0000 0.88224639 1.52841439 1.98724489 5 H 1.0000 1.76522606 -0.00705906 2.64982434 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.648 -1.541 0.000 > a2=< 0.000 3.064 0.000 > a3=< 0.000 -0.001 4.637 > a= 3.064 b= 3.064 c= 4.637 alpha= 90.007 beta= 89.993 gamma= 120.196 omega= 37.6 reciprocal lattice vectors in a.u. b1=< 1.256 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.717 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:44 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4435 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4435 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4435 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.245604E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.005 -2.912 0.000 > a2=< 0.000 5.790 0.000 > a3=< 0.001 -0.001 8.763 > reciprocal: b1=< 1.256 0.000 0.000 > b2=< 0.631 1.085 0.000 > b3=< 0.000 0.000 0.717 > lattice: a= 5.790 b= 5.790 c= 8.763 alpha= 90.007 beta= 89.993 gamma= 120.196 volume : 253.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.61726349 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.179> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.362 0.179> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.179> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.179> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.179> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4249 waves 354 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4249 waves 354 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:47 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439031542E+02 -0.11896E-04 0.11649E-02 20 -0.3439034098E+02 -0.38653E-06 0.11953E-05 30 -0.3439034184E+02 -0.89392E-07 0.73892E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:48 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034184E+02 ( -0.68781E+01/ion) total orbital energy: -0.2187662520E+01 ( -0.27346E+00/electron) hartree energy : 0.1107223822E+02 ( 0.13840E+01/electron) exc-corr energy : -0.8632473971E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2343493769E+02 ( -0.46870E+01/ion) K.S. kinetic energy : 0.2431050781E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1176147893E+02 ( -0.14702E+01/electron) K.S. V_nl energy : -0.1961396046E+01 ( -0.24517E+00/electron) K.S. V_Hart energy : 0.2214447644E+02 ( 0.27681E+01/electron) K.S. V_xc energy : -0.1093697055E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1034683894E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.179> orbital energies: 0.4794184E-01 ( 1.305eV) occ=1.000 0.3538778E-01 ( 0.963eV) occ=1.000 0.3409725E-01 ( 0.928eV) occ=1.000 -0.2429865E-02 ( -0.066eV) occ=1.000 -0.9561374E-01 ( -2.602eV) occ=1.000 -0.9732487E-01 ( -2.648eV) occ=1.000 -0.5400313E+00 ( -14.695eV) occ=1.000 -0.5405073E+00 ( -14.708eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.362 0.179> orbital energies: 0.8850198E-01 ( 2.408eV) occ=1.000 0.6051027E-01 ( 1.647eV) occ=1.000 0.3613146E-01 ( 0.983eV) occ=1.000 0.1407278E-01 ( 0.383eV) occ=1.000 -0.7125535E-01 ( -1.939eV) occ=1.000 -0.1282909E+00 ( -3.491eV) occ=1.000 -0.5359438E+00 ( -14.584eV) occ=1.000 -0.5577086E+00 ( -15.176eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.179> orbital energies: 0.8794326E-01 ( 2.393eV) occ=1.000 0.6286905E-01 ( 1.711eV) occ=1.000 0.4065500E-01 ( 1.106eV) occ=1.000 0.9258690E-02 ( 0.252eV) occ=1.000 -0.7355664E-01 ( -2.002eV) occ=1.000 -0.1258538E+00 ( -3.425eV) occ=1.000 -0.5366865E+00 ( -14.604eV) occ=1.000 -0.5573728E+00 ( -15.167eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.179> orbital energies: 0.8674976E-01 ( 2.361eV) occ=1.000 0.6197121E-01 ( 1.686eV) occ=1.000 0.4077693E-01 ( 1.110eV) occ=1.000 0.1088531E-01 ( 0.296eV) occ=1.000 -0.7515684E-01 ( -2.045eV) occ=1.000 -0.1248972E+00 ( -3.399eV) occ=1.000 -0.5367676E+00 ( -14.606eV) occ=1.000 -0.5570327E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.179> orbital energies: 0.9974603E-01 ( 2.714eV) occ=1.000 0.9826696E-01 ( 2.674eV) occ=1.000 0.7792332E-01 ( 2.120eV) occ=1.000 0.7744808E-01 ( 2.107eV) occ=1.000 -0.4996756E-01 ( -1.360eV) occ=1.000 -0.1511799E+00 ( -4.114eV) occ=1.000 -0.5410669E+00 ( -14.723eV) occ=1.000 -0.5778170E+00 ( -15.723eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.179> orbital energies: 0.8849850E-01 ( 2.408eV) occ=1.000 0.6050538E-01 ( 1.646eV) occ=1.000 0.3613219E-01 ( 0.983eV) occ=1.000 0.1407342E-01 ( 0.383eV) occ=1.000 -0.7125509E-01 ( -1.939eV) occ=1.000 -0.1282891E+00 ( -3.491eV) occ=1.000 -0.5359430E+00 ( -14.584eV) occ=1.000 -0.5577077E+00 ( -15.176eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.8965377E-01 ( 2.440eV) occ=1.000 0.6143369E-01 ( 1.672eV) occ=1.000 0.3678913E-01 ( 1.001eV) occ=1.000 0.1235273E-01 ( 0.336eV) occ=1.000 -0.7133803E-01 ( -1.941eV) occ=1.000 -0.1281905E+00 ( -3.488eV) occ=1.000 -0.5359491E+00 ( -14.584eV) occ=1.000 -0.5579756E+00 ( -15.183eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.362 -0.179> orbital energies: 0.8675306E-01 ( 2.361eV) occ=1.000 0.6197631E-01 ( 1.686eV) occ=1.000 0.4077677E-01 ( 1.110eV) occ=1.000 0.1088480E-01 ( 0.296eV) occ=1.000 -0.7515859E-01 ( -2.045eV) occ=1.000 -0.1248982E+00 ( -3.399eV) occ=1.000 -0.5367684E+00 ( -14.606eV) occ=1.000 -0.5570337E+00 ( -15.158eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.179> orbital energies: 0.4794182E-01 ( 1.305eV) occ=1.000 0.3538799E-01 ( 0.963eV) occ=1.000 0.3409704E-01 ( 0.928eV) occ=1.000 -0.2429873E-02 ( -0.066eV) occ=1.000 -0.9561315E-01 ( -2.602eV) occ=1.000 -0.9732544E-01 ( -2.648eV) occ=1.000 -0.5400314E+00 ( -14.695eV) occ=1.000 -0.5405072E+00 ( -14.708eV) occ=1.000 Total BAND energy : -0.3439034184E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00010 0.00008 0.00002 ) 2 O ( 0.00028 -0.00067 -0.00066 ) 3 O ( -0.00043 0.00055 0.00063 ) 4 H ( -0.00003 0.00003 0.00202 ) 5 H ( 0.00001 -0.00005 -0.00199 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.314719E-02 |F|/nion = 0.629439E-03 max|Fatom|= 0.201997E-02 ( 0.104eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4435 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4435 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4435 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00139 -0.00085 -0.00016 ) ( -0.00018 -0.00111 0.00028 ) ( -0.00029 0.00029 0.00161 ) =================================================== |S| = 0.26059E-02 pressure = -.295E-03 au = -.869E-01 Mbar = -.869E+01 GPa = -.858E+05 atm dE/da = -0.00111 dE/db = -0.00111 dE/dc = 0.00161 dE/dalpha = -0.00166 dE/dbeta = 0.00165 dE/dgamma = 0.00494 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.256118E+01 main loop : 0.440014E+01 epilogue : 0.386045E+00 total : 0.734737E+01 cputime/step: 0.785740E-01 ( 56 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.207381E+00 0.370324E-02 dot products : 0.761297E+00 0.135946E-01 geodesic : 0.163221E+00 0.291466E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.291241E+00 0.520073E-02 local pseudopotentials : 0.230718E-02 0.411996E-04 non-local pseudopotentials : 0.116116E+00 0.207351E-02 hartree potentials : 0.439739E-02 0.785249E-04 ion-ion interaction : 0.208483E-01 0.372291E-03 structure factors : 0.438496E-02 0.783028E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.202389E+00 0.361410E-02 queue fft : 0.950039E+00 0.169650E-01 queue fft (serial) : 0.225366E+00 0.402440E-02 queue fft (message passing): 0.706194E+00 0.126106E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:52 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 25 -34.39034184 6.4D-04 0.01770 0.00604 0.00051 0.00198 318.1 ok Limiting step in negative mode 1 eval=-4.8D-03 grad= 1.1D-03 step=-9.0D-02 Restricting overall step due to uphill motion. alpha= 0.15 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4433 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4433 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4433 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.140622E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.140680E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.001 -2.911 0.000 > a2=< 0.000 5.786 0.000 > a3=< 0.001 -0.001 8.750 > reciprocal: b1=< 1.256 0.000 0.000 > b2=< 0.632 1.086 0.000 > b3=< 0.000 0.000 0.718 > lattice: a= 5.786 b= 5.786 c= 8.750 alpha= 90.009 beta= 89.991 gamma= 120.203 volume : 253.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.61777431 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.630 0.362 0.180> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.362 0.180> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.180> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.179> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.180> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.180> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.362 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.630 0.362 -0.180> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4241 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:54 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439035887E+02 -0.75928E-06 0.66603E-04 20 -0.3439036031E+02 -0.79637E-07 0.59169E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:10:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036031E+02 ( -0.68781E+01/ion) total orbital energy: -0.2175635854E+01 ( -0.27195E+00/electron) hartree energy : 0.1105413125E+02 ( 0.13818E+01/electron) exc-corr energy : -0.8634058660E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2346556177E+02 ( -0.46931E+01/ion) K.S. kinetic energy : 0.2431635035E+02 ( 0.30395E+01/electron) K.S. V_l energy : -0.1174628904E+02 ( -0.14683E+01/electron) K.S. V_nl energy : -0.1962317734E+01 ( -0.24529E+00/electron) K.S. V_Hart energy : 0.2210826250E+02 ( 0.27635E+01/electron) K.S. V_xc energy : -0.1093902722E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1044306179E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.630 0.362 0.180> orbital energies: 0.4872405E-01 ( 1.326eV) occ=1.000 0.3621387E-01 ( 0.985eV) occ=1.000 0.3480255E-01 ( 0.947eV) occ=1.000 -0.1793677E-02 ( -0.049eV) occ=1.000 -0.9487445E-01 ( -2.582eV) occ=1.000 -0.9673375E-01 ( -2.632eV) occ=1.000 -0.5392365E+00 ( -14.673eV) occ=1.000 -0.5397617E+00 ( -14.688eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.362 0.180> orbital energies: 0.8935974E-01 ( 2.432eV) occ=1.000 0.6128695E-01 ( 1.668eV) occ=1.000 0.3691260E-01 ( 1.004eV) occ=1.000 0.1485095E-01 ( 0.404eV) occ=1.000 -0.7050517E-01 ( -1.919eV) occ=1.000 -0.1276895E+00 ( -3.475eV) occ=1.000 -0.5351059E+00 ( -14.561eV) occ=1.000 -0.5570743E+00 ( -15.159eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.180> orbital energies: 0.8885624E-01 ( 2.418eV) occ=1.000 0.6369671E-01 ( 1.733eV) occ=1.000 0.4148106E-01 ( 1.129eV) occ=1.000 0.9834796E-02 ( 0.268eV) occ=1.000 -0.7270334E-01 ( -1.978eV) occ=1.000 -0.1252727E+00 ( -3.409eV) occ=1.000 -0.5358428E+00 ( -14.581eV) occ=1.000 -0.5567574E+00 ( -15.150eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.179> orbital energies: 0.8758155E-01 ( 2.383eV) occ=1.000 0.6276290E-01 ( 1.708eV) occ=1.000 0.4162105E-01 ( 1.133eV) occ=1.000 0.1160221E-01 ( 0.316eV) occ=1.000 -0.7445730E-01 ( -2.026eV) occ=1.000 -0.1242452E+00 ( -3.381eV) occ=1.000 -0.5359400E+00 ( -14.584eV) occ=1.000 -0.5563910E+00 ( -15.140eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.180> orbital energies: 0.1007094E+00 ( 2.740eV) occ=1.000 0.9911403E-01 ( 2.697eV) occ=1.000 0.7876660E-01 ( 2.143eV) occ=1.000 0.7828035E-01 ( 2.130eV) occ=1.000 -0.4905032E-01 ( -1.335eV) occ=1.000 -0.1505733E+00 ( -4.097eV) occ=1.000 -0.5402334E+00 ( -14.701eV) occ=1.000 -0.5773152E+00 ( -15.710eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.180> orbital energies: 0.8935536E-01 ( 2.432eV) occ=1.000 0.6128102E-01 ( 1.668eV) occ=1.000 0.3691320E-01 ( 1.004eV) occ=1.000 0.1485227E-01 ( 0.404eV) occ=1.000 -0.7050490E-01 ( -1.919eV) occ=1.000 -0.1276875E+00 ( -3.475eV) occ=1.000 -0.5351051E+00 ( -14.561eV) occ=1.000 -0.5570731E+00 ( -15.159eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.179> orbital energies: 0.9058528E-01 ( 2.465eV) occ=1.000 0.6224631E-01 ( 1.694eV) occ=1.000 0.3762884E-01 ( 1.024eV) occ=1.000 0.1298248E-01 ( 0.353eV) occ=1.000 -0.7057541E-01 ( -1.920eV) occ=1.000 -0.1275761E+00 ( -3.472eV) occ=1.000 -0.5351014E+00 ( -14.561eV) occ=1.000 -0.5573621E+00 ( -15.167eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.362 -0.179> orbital energies: 0.8758574E-01 ( 2.383eV) occ=1.000 0.6276907E-01 ( 1.708eV) occ=1.000 0.4162086E-01 ( 1.133eV) occ=1.000 0.1160105E-01 ( 0.316eV) occ=1.000 -0.7445883E-01 ( -2.026eV) occ=1.000 -0.1242466E+00 ( -3.381eV) occ=1.000 -0.5359408E+00 ( -14.584eV) occ=1.000 -0.5563922E+00 ( -15.140eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.630 0.362 -0.180> orbital energies: 0.4872402E-01 ( 1.326eV) occ=1.000 0.3621410E-01 ( 0.985eV) occ=1.000 0.3480233E-01 ( 0.947eV) occ=1.000 -0.1793689E-02 ( -0.049eV) occ=1.000 -0.9487371E-01 ( -2.582eV) occ=1.000 -0.9673447E-01 ( -2.632eV) occ=1.000 -0.5392366E+00 ( -14.673eV) occ=1.000 -0.5397616E+00 ( -14.688eV) occ=1.000 Total BAND energy : -0.3439036031E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258161E+01 main loop : 0.109040E+01 epilogue : 0.386537E+00 total : 0.405855E+01 cputime/step: 0.302889E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.128800E+00 0.357777E-02 dot products : 0.309620E+00 0.860054E-02 geodesic : 0.104014E+00 0.288928E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.184526E+00 0.512571E-02 local pseudopotentials : 0.124931E-03 0.347031E-05 non-local pseudopotentials : 0.592582E-01 0.164606E-02 hartree potentials : 0.281310E-02 0.781417E-04 ion-ion interaction : 0.358319E-02 0.995331E-04 structure factors : 0.250959E-02 0.697108E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.127139E+00 0.353165E-02 queue fft : 0.609084E+00 0.169190E-01 queue fft (serial) : 0.144099E+00 0.400274E-02 queue fft (message passing): 0.453037E+00 0.125844E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:10:56 2012 <<< Line search: step= 0.15 grad=-1.5D-04 hess= 2.0D-04 energy= -34.390360 mode=downhill new step= 0.38 predicted energy= -34.390371 -------- Step 26 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.64323497 1.51954810 0.00002451 2 O 8.0000 0.87636626 1.53686424 1.04392691 3 O 8.0000 1.76943977 -0.01668837 3.57641739 4 H 1.0000 0.88003515 1.52552257 1.98573590 5 H 1.0000 1.76189998 -0.00855624 2.63461367 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.643 -1.539 0.000 > a2=< 0.000 3.059 0.000 > a3=< 0.000 -0.001 4.620 > a= 3.059 b= 3.059 c= 4.620 alpha= 90.011 beta= 89.989 gamma= 120.213 omega= 37.4 reciprocal lattice vectors in a.u. b1=< 1.258 0.000 0.000 > b2=< 0.633 1.087 0.000 > b3=< 0.000 0.000 0.720 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:10:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4429 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4429 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4429 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.995 -2.909 0.000 > a2=< 0.000 5.780 0.000 > a3=< 0.001 -0.002 8.731 > reciprocal: b1=< 1.258 0.000 0.000 > b2=< 0.633 1.087 0.000 > b3=< 0.000 0.000 0.720 > lattice: a= 5.780 b= 5.780 c= 8.731 alpha= 90.011 beta= 89.989 gamma= 120.213 volume : 252.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61854806 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.630 0.362 0.180> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.362 0.180> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.180> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.180> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.180> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.180> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.362 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.630 0.362 -0.180> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4241 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4248 waves 354 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:10:58 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439037659E+02 -0.17678E-05 0.15263E-03 20 -0.3439038072E+02 -0.68845E-07 0.19075E-06 30 -0.3439038077E+02 -0.51034E-07 0.12573E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:00 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038077E+02 ( -0.68781E+01/ion) total orbital energy: -0.2157380450E+01 ( -0.26967E+00/electron) hartree energy : 0.1102677648E+02 ( 0.13783E+01/electron) exc-corr energy : -0.8636456133E+01 ( -0.10796E+01/electron) ion-ion energy : -0.2351190808E+02 ( -0.47024E+01/ion) K.S. kinetic energy : 0.2432490847E+02 ( 0.30406E+01/electron) K.S. V_l energy : -0.1172322746E+02 ( -0.14654E+01/electron) K.S. V_nl energy : -0.1963580150E+01 ( -0.24545E+00/electron) K.S. V_Hart energy : 0.2205355296E+02 ( 0.27567E+01/electron) K.S. V_xc energy : -0.1094214037E+02 ( -0.13678E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1058748082E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.630 0.362 0.180> orbital energies: 0.4991552E-01 ( 1.358eV) occ=1.000 0.3747264E-01 ( 1.020eV) occ=1.000 0.3587679E-01 ( 0.976eV) occ=1.000 -0.8261020E-03 ( -0.022eV) occ=1.000 -0.9375501E-01 ( -2.551eV) occ=1.000 -0.9583801E-01 ( -2.608eV) occ=1.000 -0.5380334E+00 ( -14.641eV) occ=1.000 -0.5386347E+00 ( -14.657eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.362 0.180> orbital energies: 0.9066367E-01 ( 2.467eV) occ=1.000 0.6246391E-01 ( 1.700eV) occ=1.000 0.3810024E-01 ( 1.037eV) occ=1.000 0.1603407E-01 ( 0.436eV) occ=1.000 -0.6936908E-01 ( -1.888eV) occ=1.000 -0.1267789E+00 ( -3.450eV) occ=1.000 -0.5338363E+00 ( -14.527eV) occ=1.000 -0.5561175E+00 ( -15.133eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.180> orbital energies: 0.9024435E-01 ( 2.456eV) occ=1.000 0.6495418E-01 ( 1.768eV) occ=1.000 0.4274640E-01 ( 1.163eV) occ=1.000 0.1071123E-01 ( 0.291eV) occ=1.000 -0.7140691E-01 ( -1.943eV) occ=1.000 -0.1243909E+00 ( -3.385eV) occ=1.000 -0.5345637E+00 ( -14.546eV) occ=1.000 -0.5558296E+00 ( -15.125eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.180> orbital energies: 0.8884623E-01 ( 2.418eV) occ=1.000 0.6396698E-01 ( 1.741eV) occ=1.000 0.4290822E-01 ( 1.168eV) occ=1.000 0.1269202E-01 ( 0.345eV) occ=1.000 -0.7339688E-01 ( -1.997eV) occ=1.000 -0.1232565E+00 ( -3.354eV) occ=1.000 -0.5346857E+00 ( -14.550eV) occ=1.000 -0.5554230E+00 ( -15.114eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.180> orbital energies: 0.1021734E+00 ( 2.780eV) occ=1.000 0.1004021E+00 ( 2.732eV) occ=1.000 0.8004795E-01 ( 2.178eV) occ=1.000 0.7954617E-01 ( 2.165eV) occ=1.000 -0.4765889E-01 ( -1.297eV) occ=1.000 -0.1496516E+00 ( -4.072eV) occ=1.000 -0.5389691E+00 ( -14.666eV) occ=1.000 -0.5765605E+00 ( -15.689eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.180> orbital energies: 0.9065793E-01 ( 2.467eV) occ=1.000 0.6245642E-01 ( 1.700eV) occ=1.000 0.3810062E-01 ( 1.037eV) occ=1.000 0.1603642E-01 ( 0.436eV) occ=1.000 -0.6936879E-01 ( -1.888eV) occ=1.000 -0.1267765E+00 ( -3.450eV) occ=1.000 -0.5338353E+00 ( -14.527eV) occ=1.000 -0.5561159E+00 ( -15.133eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.180> orbital energies: 0.9200172E-01 ( 2.504eV) occ=1.000 0.6348082E-01 ( 1.727eV) occ=1.000 0.3890769E-01 ( 1.059eV) occ=1.000 0.1394318E-01 ( 0.379eV) occ=1.000 -0.6942048E-01 ( -1.889eV) occ=1.000 -0.1266441E+00 ( -3.446eV) occ=1.000 -0.5338162E+00 ( -14.526eV) occ=1.000 -0.5564376E+00 ( -15.142eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.362 -0.180> orbital energies: 0.8885176E-01 ( 2.418eV) occ=1.000 0.6397475E-01 ( 1.741eV) occ=1.000 0.4290802E-01 ( 1.168eV) occ=1.000 0.1268992E-01 ( 0.345eV) occ=1.000 -0.7339807E-01 ( -1.997eV) occ=1.000 -0.1232585E+00 ( -3.354eV) occ=1.000 -0.5346867E+00 ( -14.550eV) occ=1.000 -0.5554246E+00 ( -15.114eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.630 0.362 -0.180> orbital energies: 0.4991548E-01 ( 1.358eV) occ=1.000 0.3747291E-01 ( 1.020eV) occ=1.000 0.3587655E-01 ( 0.976eV) occ=1.000 -0.8261196E-03 ( -0.022eV) occ=1.000 -0.9375404E-01 ( -2.551eV) occ=1.000 -0.9583895E-01 ( -2.608eV) occ=1.000 -0.5380335E+00 ( -14.641eV) occ=1.000 -0.5386346E+00 ( -14.657eV) occ=1.000 Total BAND energy : -0.3439038077E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00013 0.00010 0.00001 ) 2 O ( 0.00038 -0.00091 -0.00061 ) 3 O ( -0.00058 0.00076 0.00060 ) 4 H ( -0.00004 0.00004 0.00240 ) 5 H ( 0.00001 -0.00006 -0.00244 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.378786E-02 |F|/nion = 0.757572E-03 max|Fatom|= 0.243941E-02 ( 0.125eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4429 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4429 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4429 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00242 -0.00136 -0.00020 ) ( -0.00017 -0.00200 0.00034 ) ( -0.00034 0.00034 0.00089 ) =================================================== |S| = 0.35959E-02 pressure = -.118E-02 au = -.346E+00 Mbar = -.346E+02 GPa = -.342E+06 atm dE/da = -0.00201 dE/db = -0.00200 dE/dc = 0.00089 dE/dalpha = -0.00199 dE/dbeta = 0.00198 dE/dgamma = 0.00788 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258266E+01 main loop : 0.414704E+01 epilogue : 0.383802E+00 total : 0.711351E+01 cputime/step: 0.863967E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.180767E+00 0.376597E-02 dot products : 0.737186E+00 0.153580E-01 geodesic : 0.136697E+00 0.284785E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.249527E+00 0.519849E-02 local pseudopotentials : 0.151682E-02 0.316004E-04 non-local pseudopotentials : 0.104675E+00 0.218072E-02 hartree potentials : 0.374651E-02 0.780523E-04 ion-ion interaction : 0.208709E-01 0.434811E-03 structure factors : 0.389740E-02 0.811958E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.173704E+00 0.361884E-02 queue fft : 0.810901E+00 0.168938E-01 queue fft (serial) : 0.192969E+00 0.402018E-02 queue fft (message passing): 0.602189E+00 0.125456E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:03 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 26 -34.39038077 -3.9D-05 0.02129 0.00731 0.00760 0.03180 329.3 Taking step in negative mode 1 eval=-1.2D-01 grad= 3.9D-03 step=-3.1D-02 Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:03 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4409 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4409 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4409 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.141813E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.120630E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.141786E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.008 -2.916 0.000 > a2=< 0.000 5.795 0.000 > a3=< 0.002 -0.004 8.702 > reciprocal: b1=< 1.255 0.000 0.000 > b2=< 0.631 1.084 0.000 > b3=< 0.000 0.000 0.722 > lattice: a= 5.795 b= 5.795 c= 8.702 alpha= 90.028 beta= 89.972 gamma= 120.212 volume : 252.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.62266156 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.361 0.181> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.181> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.181> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.180> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.181> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.181> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.361 -0.181> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:05 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033871E+02 -0.35733E-04 0.21489E-02 20 -0.3439042286E+02 -0.12868E-05 0.53171E-05 30 -0.3439042623E+02 -0.93560E-07 0.44109E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:07 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439042623E+02 ( -0.68781E+01/ion) total orbital energy: -0.2139331521E+01 ( -0.26742E+00/electron) hartree energy : 0.1097480874E+02 ( 0.13719E+01/electron) exc-corr energy : -0.8623711240E+01 ( -0.10780E+01/electron) ion-ion energy : -0.2357848971E+02 ( -0.47157E+01/ion) K.S. kinetic energy : 0.2427301329E+02 ( 0.30341E+01/electron) K.S. V_l energy : -0.1167571330E+02 ( -0.14595E+01/electron) K.S. V_nl energy : -0.1948249730E+01 ( -0.24353E+00/electron) K.S. V_Hart energy : 0.2194961747E+02 ( 0.27437E+01/electron) K.S. V_xc energy : -0.1092591498E+02 ( -0.13657E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1071255763E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.361 0.181> orbital energies: 0.5031495E-01 ( 1.369eV) occ=1.000 0.3840681E-01 ( 1.045eV) occ=1.000 0.3625305E-01 ( 0.987eV) occ=1.000 -0.6312257E-03 ( -0.017eV) occ=1.000 -0.9222106E-01 ( -2.509eV) occ=1.000 -0.9495962E-01 ( -2.584eV) occ=1.000 -0.5353967E+00 ( -14.569eV) occ=1.000 -0.5363388E+00 ( -14.595eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.181> orbital energies: 0.9065210E-01 ( 2.467eV) occ=1.000 0.6243143E-01 ( 1.699eV) occ=1.000 0.3877085E-01 ( 1.055eV) occ=1.000 0.1686242E-01 ( 0.459eV) occ=1.000 -0.6834354E-01 ( -1.860eV) occ=1.000 -0.1252472E+00 ( -3.408eV) occ=1.000 -0.5310488E+00 ( -14.451eV) occ=1.000 -0.5538791E+00 ( -15.072eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.181> orbital energies: 0.9050314E-01 ( 2.463eV) occ=1.000 0.6494546E-01 ( 1.767eV) occ=1.000 0.4356529E-01 ( 1.185eV) occ=1.000 0.1052317E-01 ( 0.286eV) occ=1.000 -0.6971750E-01 ( -1.897eV) occ=1.000 -0.1229342E+00 ( -3.345eV) occ=1.000 -0.5316560E+00 ( -14.467eV) occ=1.000 -0.5537131E+00 ( -15.067eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.180> orbital energies: 0.8878606E-01 ( 2.416eV) occ=1.000 0.6396168E-01 ( 1.740eV) occ=1.000 0.4375811E-01 ( 1.191eV) occ=1.000 0.1322825E-01 ( 0.360eV) occ=1.000 -0.7242792E-01 ( -1.971eV) occ=1.000 -0.1216046E+00 ( -3.309eV) occ=1.000 -0.5318981E+00 ( -14.474eV) occ=1.000 -0.5531892E+00 ( -15.053eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.181> orbital energies: 0.1022648E+00 ( 2.783eV) occ=1.000 0.9995829E-01 ( 2.720eV) occ=1.000 0.8006591E-01 ( 2.179eV) occ=1.000 0.7964666E-01 ( 2.167eV) occ=1.000 -0.4606336E-01 ( -1.253eV) occ=1.000 -0.1477052E+00 ( -4.019eV) occ=1.000 -0.5358892E+00 ( -14.582eV) occ=1.000 -0.5744437E+00 ( -15.632eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.181> orbital energies: 0.9064456E-01 ( 2.467eV) occ=1.000 0.6242420E-01 ( 1.699eV) occ=1.000 0.3876636E-01 ( 1.055eV) occ=1.000 0.1687198E-01 ( 0.459eV) occ=1.000 -0.6834063E-01 ( -1.860eV) occ=1.000 -0.1252482E+00 ( -3.408eV) occ=1.000 -0.5310481E+00 ( -14.451eV) occ=1.000 -0.5538775E+00 ( -15.072eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.180> orbital energies: 0.9225664E-01 ( 2.510eV) occ=1.000 0.6347719E-01 ( 1.727eV) occ=1.000 0.3981054E-01 ( 1.083eV) occ=1.000 0.1409018E-01 ( 0.383eV) occ=1.000 -0.6811736E-01 ( -1.854eV) occ=1.000 -0.1251166E+00 ( -3.405eV) occ=1.000 -0.5308976E+00 ( -14.447eV) occ=1.000 -0.5543249E+00 ( -15.084eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.180> orbital energies: 0.8879344E-01 ( 2.416eV) occ=1.000 0.6396897E-01 ( 1.741eV) occ=1.000 0.4375715E-01 ( 1.191eV) occ=1.000 0.1322013E-01 ( 0.360eV) occ=1.000 -0.7241921E-01 ( -1.971eV) occ=1.000 -0.1216115E+00 ( -3.309eV) occ=1.000 -0.5318979E+00 ( -14.474eV) occ=1.000 -0.5531916E+00 ( -15.053eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.361 -0.181> orbital energies: 0.5031490E-01 ( 1.369eV) occ=1.000 0.3840817E-01 ( 1.045eV) occ=1.000 0.3625174E-01 ( 0.986eV) occ=1.000 -0.6312496E-03 ( -0.017eV) occ=1.000 -0.9222278E-01 ( -2.510eV) occ=1.000 -0.9495790E-01 ( -2.584eV) occ=1.000 -0.5353971E+00 ( -14.569eV) occ=1.000 -0.5363384E+00 ( -14.595eV) occ=1.000 Total BAND energy : -0.3439042623E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258542E+01 main loop : 0.196200E+01 epilogue : 0.383138E+00 total : 0.493056E+01 cputime/step: 0.306562E-01 ( 64 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.226711E+00 0.354236E-02 dot products : 0.462259E+00 0.722279E-02 geodesic : 0.217151E+00 0.339298E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.327860E+00 0.512281E-02 local pseudopotentials : 0.126123E-03 0.197068E-05 non-local pseudopotentials : 0.103979E+00 0.162468E-02 hartree potentials : 0.498128E-02 0.778325E-04 ion-ion interaction : 0.536799E-02 0.838749E-04 structure factors : 0.417685E-02 0.652632E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.221543E+00 0.346161E-02 queue fft : 0.108268E+01 0.169169E-01 queue fft (serial) : 0.256307E+00 0.400479E-02 queue fft (message passing): 0.805514E+00 0.125862E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:08 2012 <<< Line search: step= 0.70 grad=-3.4D-04 hess= 4.0D-04 energy= -34.390426 mode=downhill new step= 0.43 predicted energy= -34.390455 -------- Step 27 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.64745011 1.52193051 0.00038499 2 O 8.0000 0.87621709 1.54190579 1.04683721 3 O 8.0000 1.77435351 -0.02033184 3.56433173 4 H 1.0000 0.87992065 1.52849279 1.99495818 5 H 1.0000 1.76510952 -0.01134739 2.61671370 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.647 -1.542 0.000 > a2=< 0.000 3.064 0.000 > a3=< 0.001 -0.002 4.611 > a= 3.064 b= 3.064 c= 4.611 alpha= 90.021 beta= 89.979 gamma= 120.212 omega= 37.4 reciprocal lattice vectors in a.u. b1=< 1.256 0.000 0.000 > b2=< 0.632 1.085 0.000 > b3=< 0.000 0.000 0.721 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:08 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4417 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4417 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4417 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.003 -2.913 0.000 > a2=< 0.000 5.790 0.000 > a3=< 0.002 -0.003 8.713 > reciprocal: b1=< 1.256 0.000 0.000 > b2=< 0.632 1.085 0.000 > b3=< 0.000 0.000 0.721 > lattice: a= 5.789 b= 5.790 c= 8.713 alpha= 90.021 beta= 89.979 gamma= 120.212 volume : 252.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.62108949 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.629 0.362 0.180> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.211 0.362 0.180> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.362 0.180> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.180> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.180> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.180> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.362 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.211 0.362 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.629 0.362 -0.180> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11585 waves 965 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4241 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4242 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4247 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4232 waves 352 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:10 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439044088E+02 -0.53333E-05 0.31759E-03 20 -0.3439045312E+02 -0.16721E-06 0.74079E-06 30 -0.3439045332E+02 -0.84145E-07 0.88517E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:12 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439045332E+02 ( -0.68781E+01/ion) total orbital energy: -0.2146131789E+01 ( -0.26827E+00/electron) hartree energy : 0.1099431412E+02 ( 0.13743E+01/electron) exc-corr energy : -0.8628583285E+01 ( -0.10786E+01/electron) ion-ion energy : -0.2355354002E+02 ( -0.47107E+01/ion) K.S. kinetic energy : 0.2429270907E+02 ( 0.30366E+01/electron) K.S. V_l energy : -0.1169364672E+02 ( -0.14617E+01/electron) K.S. V_nl energy : -0.1953995784E+01 ( -0.24425E+00/electron) K.S. V_Hart energy : 0.2198862824E+02 ( 0.27486E+01/electron) K.S. V_xc energy : -0.1093211590E+02 ( -0.13665E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1066628741E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.629 0.362 0.180> orbital energies: 0.5016609E-01 ( 1.365eV) occ=1.000 0.3805186E-01 ( 1.035eV) occ=1.000 0.3611050E-01 ( 0.983eV) occ=1.000 -0.6958867E-03 ( -0.019eV) occ=1.000 -0.9279998E-01 ( -2.525eV) occ=1.000 -0.9528868E-01 ( -2.593eV) occ=1.000 -0.5363984E+00 ( -14.596eV) occ=1.000 -0.5372047E+00 ( -14.618eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.211 0.362 0.180> orbital energies: 0.9066251E-01 ( 2.467eV) occ=1.000 0.6245309E-01 ( 1.699eV) occ=1.000 0.3851887E-01 ( 1.048eV) occ=1.000 0.1654852E-01 ( 0.450eV) occ=1.000 -0.6872907E-01 ( -1.870eV) occ=1.000 -0.1258268E+00 ( -3.424eV) occ=1.000 -0.5321062E+00 ( -14.479eV) occ=1.000 -0.5547253E+00 ( -15.095eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.362 0.180> orbital energies: 0.9040991E-01 ( 2.460eV) occ=1.000 0.6495965E-01 ( 1.768eV) occ=1.000 0.4325219E-01 ( 1.177eV) occ=1.000 0.1060021E-01 ( 0.288eV) occ=1.000 -0.7036266E-01 ( -1.915eV) occ=1.000 -0.1234851E+00 ( -3.360eV) occ=1.000 -0.5327609E+00 ( -14.497eV) occ=1.000 -0.5545114E+00 ( -15.089eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.180> orbital energies: 0.8881514E-01 ( 2.417eV) occ=1.000 0.6397341E-01 ( 1.741eV) occ=1.000 0.4343242E-01 ( 1.182eV) occ=1.000 0.1302979E-01 ( 0.355eV) occ=1.000 -0.7279479E-01 ( -1.981eV) occ=1.000 -0.1222289E+00 ( -3.326eV) occ=1.000 -0.5329559E+00 ( -14.503eV) occ=1.000 -0.5540334E+00 ( -15.076eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.180> orbital energies: 0.1022366E+00 ( 2.782eV) occ=1.000 0.1001353E+00 ( 2.725eV) occ=1.000 0.8006953E-01 ( 2.179eV) occ=1.000 0.7961721E-01 ( 2.167eV) occ=1.000 -0.4667698E-01 ( -1.270eV) occ=1.000 -0.1484460E+00 ( -4.039eV) occ=1.000 -0.5370600E+00 ( -14.614eV) occ=1.000 -0.5752426E+00 ( -15.653eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.180> orbital energies: 0.9065565E-01 ( 2.467eV) occ=1.000 0.6244578E-01 ( 1.699eV) occ=1.000 0.3851626E-01 ( 1.048eV) occ=1.000 0.1655536E-01 ( 0.450eV) occ=1.000 -0.6872729E-01 ( -1.870eV) occ=1.000 -0.1258264E+00 ( -3.424eV) occ=1.000 -0.5321054E+00 ( -14.479eV) occ=1.000 -0.5547237E+00 ( -15.095eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.362 0.180> orbital energies: 0.9216559E-01 ( 2.508eV) occ=1.000 0.6348880E-01 ( 1.728eV) occ=1.000 0.3946999E-01 ( 1.074eV) occ=1.000 0.1403256E-01 ( 0.382eV) occ=1.000 -0.6861007E-01 ( -1.867eV) occ=1.000 -0.1256948E+00 ( -3.420eV) occ=1.000 -0.5320066E+00 ( -14.477eV) occ=1.000 -0.5551216E+00 ( -15.106eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.211 0.362 -0.180> orbital energies: 0.8882183E-01 ( 2.417eV) occ=1.000 0.6398088E-01 ( 1.741eV) occ=1.000 0.4343180E-01 ( 1.182eV) occ=1.000 0.1302392E-01 ( 0.354eV) occ=1.000 -0.7278992E-01 ( -1.981eV) occ=1.000 -0.1222339E+00 ( -3.326eV) occ=1.000 -0.5329561E+00 ( -14.503eV) occ=1.000 -0.5540355E+00 ( -15.076eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.629 0.362 -0.180> orbital energies: 0.5016604E-01 ( 1.365eV) occ=1.000 0.3805270E-01 ( 1.035eV) occ=1.000 0.3610971E-01 ( 0.983eV) occ=1.000 -0.6959063E-03 ( -0.019eV) occ=1.000 -0.9280050E-01 ( -2.525eV) occ=1.000 -0.9528814E-01 ( -2.593eV) occ=1.000 -0.5363988E+00 ( -14.596eV) occ=1.000 -0.5372044E+00 ( -14.618eV) occ=1.000 Total BAND energy : -0.3439045332E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 0.00011) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00012 0.00009 -0.00012 ) 2 O ( 0.00037 -0.00088 0.00360 ) 3 O ( -0.00056 0.00074 -0.00337 ) 4 H ( -0.00004 0.00008 -0.00304 ) 5 H ( 0.00004 -0.00005 0.00238 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.640612E-02 |F|/nion = 0.128122E-02 max|Fatom|= 0.372509E-02 ( 0.192eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4417 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4417 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4417 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00155 -0.00087 -0.00026 ) ( -0.00010 -0.00129 0.00045 ) ( -0.00045 0.00045 0.00326 ) =================================================== |S| = 0.40170E-02 pressure = 0.139E-03 au = 0.409E-01 Mbar = 0.409E+01 GPa = 0.403E+05 atm dE/da = -0.00129 dE/db = -0.00129 dE/dc = 0.00326 dE/dalpha = -0.00258 dE/dbeta = 0.00260 dE/dgamma = 0.00502 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.263651E+01 main loop : 0.423561E+01 epilogue : 0.381828E+00 total : 0.725395E+01 cputime/step: 0.830511E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.189278E+00 0.371133E-02 dot products : 0.749364E+00 0.146934E-01 geodesic : 0.144341E+00 0.283021E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.264718E+00 0.519055E-02 local pseudopotentials : 0.152946E-02 0.299893E-04 non-local pseudopotentials : 0.109353E+00 0.214418E-02 hartree potentials : 0.394773E-02 0.774066E-04 ion-ion interaction : 0.208611E-01 0.409042E-03 structure factors : 0.411722E-02 0.807298E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.183826E+00 0.360443E-02 queue fft : 0.861745E+00 0.168970E-01 queue fft (serial) : 0.205776E+00 0.403482E-02 queue fft (message passing): 0.639368E+00 0.125366E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:15 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 27 -34.39045332 -7.3D-05 0.03138 0.01219 0.00494 0.01802 341.6 Taking step in negative mode 1 eval=-3.5D-02 grad= 1.4D-03 step=-4.0D-02 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:15 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4389 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4389 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4389 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.148164E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.159347E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.127682E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.166089E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.980293E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.159346E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.158572E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.166091E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.148163E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.016 -2.919 0.000 > a2=< 0.000 5.803 0.000 > a3=< 0.003 -0.005 8.664 > reciprocal: b1=< 1.253 0.000 0.000 > b2=< 0.630 1.083 0.000 > b3=< 0.000 0.000 0.725 > lattice: a= 5.803 b= 5.803 c= 8.664 alpha= 90.032 beta= 89.968 gamma= 120.200 volume : 252.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.62665638 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.181> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.181> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.182> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.181> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.181> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.181> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.181> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.181> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11561 waves 963 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4245 waves 353 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4263 waves 355 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4257 waves 354 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4262 waves 355 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4280 waves 356 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4263 waves 355 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4255 waves 354 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4262 waves 355 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4245 waves 353 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:18 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439084164E+02 -0.10755E-04 0.69559E-03 20 -0.3439086247E+02 -0.22826E-06 0.59147E-06 30 -0.3439086282E+02 -0.75620E-07 0.17751E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:19 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439086282E+02 ( -0.68782E+01/ion) total orbital energy: -0.2145465315E+01 ( -0.26818E+00/electron) hartree energy : 0.1099498795E+02 ( 0.13744E+01/electron) exc-corr energy : -0.8630392209E+01 ( -0.10788E+01/electron) ion-ion energy : -0.2355468762E+02 ( -0.47109E+01/ion) K.S. kinetic energy : 0.2430250005E+02 ( 0.30378E+01/electron) K.S. V_l energy : -0.1169466727E+02 ( -0.14618E+01/electron) K.S. V_nl energy : -0.1959941891E+01 ( -0.24499E+00/electron) K.S. V_Hart energy : 0.2198997590E+02 ( 0.27487E+01/electron) K.S. V_xc energy : -0.1093467028E+02 ( -0.13668E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1069562197E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.181> orbital energies: 0.5076454E-01 ( 1.381eV) occ=1.000 0.3874805E-01 ( 1.054eV) occ=1.000 0.3669977E-01 ( 0.999eV) occ=1.000 -0.7320427E-03 ( -0.020eV) occ=1.000 -0.9272465E-01 ( -2.523eV) occ=1.000 -0.9536653E-01 ( -2.595eV) occ=1.000 -0.5369000E+00 ( -14.610eV) occ=1.000 -0.5378095E+00 ( -14.635eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.181> orbital energies: 0.9073328E-01 ( 2.469eV) occ=1.000 0.6207161E-01 ( 1.689eV) occ=1.000 0.3912363E-01 ( 1.065eV) occ=1.000 0.1712562E-01 ( 0.466eV) occ=1.000 -0.6870787E-01 ( -1.870eV) occ=1.000 -0.1255600E+00 ( -3.417eV) occ=1.000 -0.5323140E+00 ( -14.485eV) occ=1.000 -0.5553428E+00 ( -15.112eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.182> orbital energies: 0.9043615E-01 ( 2.461eV) occ=1.000 0.6457082E-01 ( 1.757eV) occ=1.000 0.4409701E-01 ( 1.200eV) occ=1.000 0.1073728E-01 ( 0.292eV) occ=1.000 -0.7018062E-01 ( -1.910eV) occ=1.000 -0.1231723E+00 ( -3.352eV) occ=1.000 -0.5329146E+00 ( -14.501eV) occ=1.000 -0.5551648E+00 ( -15.107eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.181> orbital energies: 0.8882037E-01 ( 2.417eV) occ=1.000 0.6365444E-01 ( 1.732eV) occ=1.000 0.4427978E-01 ( 1.205eV) occ=1.000 0.1333039E-01 ( 0.363eV) occ=1.000 -0.7274978E-01 ( -1.980eV) occ=1.000 -0.1219392E+00 ( -3.318eV) occ=1.000 -0.5331525E+00 ( -14.508eV) occ=1.000 -0.5546656E+00 ( -15.093eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.181> orbital energies: 0.1020336E+00 ( 2.776eV) occ=1.000 0.9984608E-01 ( 2.717eV) occ=1.000 0.7964651E-01 ( 2.167eV) occ=1.000 0.7927965E-01 ( 2.157eV) occ=1.000 -0.4632046E-01 ( -1.260eV) occ=1.000 -0.1477365E+00 ( -4.020eV) occ=1.000 -0.5368631E+00 ( -14.609eV) occ=1.000 -0.5757482E+00 ( -15.667eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.181> orbital energies: 0.9073234E-01 ( 2.469eV) occ=1.000 0.6207276E-01 ( 1.689eV) occ=1.000 0.3911923E-01 ( 1.064eV) occ=1.000 0.1713122E-01 ( 0.466eV) occ=1.000 -0.6870461E-01 ( -1.870eV) occ=1.000 -0.1255636E+00 ( -3.417eV) occ=1.000 -0.5323141E+00 ( -14.485eV) occ=1.000 -0.5553433E+00 ( -15.112eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.181> orbital energies: 0.9224172E-01 ( 2.510eV) occ=1.000 0.6306184E-01 ( 1.716eV) occ=1.000 0.4012906E-01 ( 1.092eV) occ=1.000 0.1447045E-01 ( 0.394eV) occ=1.000 -0.6841898E-01 ( -1.862eV) occ=1.000 -0.1254701E+00 ( -3.414eV) occ=1.000 -0.5321435E+00 ( -14.480eV) occ=1.000 -0.5557849E+00 ( -15.124eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.181> orbital energies: 0.8882130E-01 ( 2.417eV) occ=1.000 0.6365321E-01 ( 1.732eV) occ=1.000 0.4427907E-01 ( 1.205eV) occ=1.000 0.1332635E-01 ( 0.363eV) occ=1.000 -0.7274145E-01 ( -1.979eV) occ=1.000 -0.1219436E+00 ( -3.318eV) occ=1.000 -0.5331515E+00 ( -14.508eV) occ=1.000 -0.5546660E+00 ( -15.093eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.181> orbital energies: 0.5076451E-01 ( 1.381eV) occ=1.000 0.3874968E-01 ( 1.054eV) occ=1.000 0.3669819E-01 ( 0.999eV) occ=1.000 -0.7320394E-03 ( -0.020eV) occ=1.000 -0.9272764E-01 ( -2.523eV) occ=1.000 -0.9536357E-01 ( -2.595eV) occ=1.000 -0.5369003E+00 ( -14.610eV) occ=1.000 -0.5378092E+00 ( -14.635eV) occ=1.000 Total BAND energy : -0.3439086282E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258321E+01 main loop : 0.159465E+01 epilogue : 0.384989E+00 total : 0.456285E+01 cputime/step: 0.300878E-01 ( 53 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.190110E+00 0.358698E-02 dot products : 0.370254E+00 0.698593E-02 geodesic : 0.151878E+00 0.286562E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.272124E+00 0.513441E-02 local pseudopotentials : 0.123978E-03 0.233920E-05 non-local pseudopotentials : 0.869997E-01 0.164150E-02 hartree potentials : 0.401783E-02 0.758081E-04 ion-ion interaction : 0.538015E-02 0.101512E-03 structure factors : 0.355577E-02 0.670900E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.184373E+00 0.347873E-02 queue fft : 0.893539E+00 0.168592E-01 queue fft (serial) : 0.212200E+00 0.400378E-02 queue fft (message passing): 0.664167E+00 0.125315E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:20 2012 <<< Line search: step= 0.90 grad=-2.1D-04 hess=-2.7D-04 energy= -34.390863 mode=negative new step= 1.80 predicted energy= -34.391713 -------- Step 28 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00001271 3.07822259 0.00005785 2 O 8.0000 0.87938431 1.55145572 1.04399691 3 O 8.0000 1.78550429 -0.02375968 3.51444860 4 H 1.0000 0.88270387 1.53722962 1.98492190 5 H 1.0000 1.77529027 -0.01462375 2.57366211 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.661 -1.548 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.002 -0.003 4.559 > a= 3.078 b= 3.078 c= 4.559 alpha= 90.044 beta= 89.956 gamma= 120.187 omega= 37.3 reciprocal lattice vectors in a.u. b1=< 1.249 0.000 -0.001 > b2=< 0.628 1.080 0.001 > b3=< 0.000 0.000 0.729 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:20 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4362 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4362 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4362 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.209430E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.161790E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.131955E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.119339E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.417640E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.161789E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.977369E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.119344E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.209430E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.029 -2.925 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.004 -0.007 8.615 > reciprocal: b1=< 1.249 0.000 -0.001 > b2=< 0.628 1.080 0.001 > b3=< 0.000 0.000 0.729 > lattice: a= 5.818 b= 5.817 c= 8.615 alpha= 90.044 beta= 89.956 gamma= 120.187 volume : 252.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.63211719 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.182> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.183> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.183> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.182> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.182> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.183> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.182> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11549 waves 962 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4238 waves 353 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4262 waves 355 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4259 waves 354 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4265 waves 355 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4259 waves 354 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4262 waves 355 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4261 waves 355 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4265 waves 355 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4237 waves 353 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439089380E+02 -0.10354E-04 0.69115E-03 20 -0.3439091486E+02 -0.25941E-06 0.60991E-06 30 -0.3439091527E+02 -0.92143E-07 0.26206E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:24 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439091527E+02 ( -0.68782E+01/ion) total orbital energy: -0.2144449987E+01 ( -0.26806E+00/electron) hartree energy : 0.1099683673E+02 ( 0.13746E+01/electron) exc-corr energy : -0.8632243511E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2355466191E+02 ( -0.47109E+01/ion) K.S. kinetic energy : 0.2431184815E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1169650624E+02 ( -0.14621E+01/electron) K.S. V_nl energy : -0.1965353839E+01 ( -0.24567E+00/electron) K.S. V_Hart energy : 0.2199367347E+02 ( 0.27492E+01/electron) K.S. V_xc energy : -0.1093727688E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1071684668E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.182> orbital energies: 0.5142140E-01 ( 1.399eV) occ=1.000 0.3949417E-01 ( 1.075eV) occ=1.000 0.3732006E-01 ( 1.016eV) occ=1.000 -0.7604744E-03 ( -0.021eV) occ=1.000 -0.9262705E-01 ( -2.521eV) occ=1.000 -0.9542474E-01 ( -2.597eV) occ=1.000 -0.5374003E+00 ( -14.624eV) occ=1.000 -0.5384284E+00 ( -14.651eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.183> orbital energies: 0.9084986E-01 ( 2.472eV) occ=1.000 0.6172241E-01 ( 1.680eV) occ=1.000 0.3979225E-01 ( 1.083eV) occ=1.000 0.1772598E-01 ( 0.482eV) occ=1.000 -0.6869321E-01 ( -1.869eV) occ=1.000 -0.1252767E+00 ( -3.409eV) occ=1.000 -0.5325254E+00 ( -14.491eV) occ=1.000 -0.5559744E+00 ( -15.129eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.183> orbital energies: 0.9054181E-01 ( 2.464eV) occ=1.000 0.6419621E-01 ( 1.747eV) occ=1.000 0.4496502E-01 ( 1.224eV) occ=1.000 0.1090915E-01 ( 0.297eV) occ=1.000 -0.7000478E-01 ( -1.905eV) occ=1.000 -0.1228496E+00 ( -3.343eV) occ=1.000 -0.5330672E+00 ( -14.506eV) occ=1.000 -0.5558372E+00 ( -15.125eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.182> orbital energies: 0.8888033E-01 ( 2.419eV) occ=1.000 0.6335473E-01 ( 1.724eV) occ=1.000 0.4516109E-01 ( 1.229eV) occ=1.000 0.1366853E-01 ( 0.372eV) occ=1.000 -0.7271764E-01 ( -1.979eV) occ=1.000 -0.1216439E+00 ( -3.310eV) occ=1.000 -0.5333513E+00 ( -14.513eV) occ=1.000 -0.5553132E+00 ( -15.111eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.182> orbital energies: 0.1019370E+00 ( 2.774eV) occ=1.000 0.9961489E-01 ( 2.711eV) occ=1.000 0.7931376E-01 ( 2.158eV) occ=1.000 0.7903980E-01 ( 2.151eV) occ=1.000 -0.4589771E-01 ( -1.249eV) occ=1.000 -0.1470089E+00 ( -4.000eV) occ=1.000 -0.5366575E+00 ( -14.603eV) occ=1.000 -0.5762761E+00 ( -15.681eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.183> orbital energies: 0.9085460E-01 ( 2.472eV) occ=1.000 0.6173177E-01 ( 1.680eV) occ=1.000 0.3978626E-01 ( 1.083eV) occ=1.000 0.1773047E-01 ( 0.482eV) occ=1.000 -0.6868840E-01 ( -1.869eV) occ=1.000 -0.1252844E+00 ( -3.409eV) occ=1.000 -0.5325262E+00 ( -14.491eV) occ=1.000 -0.5559769E+00 ( -15.129eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9237326E-01 ( 2.514eV) occ=1.000 0.6266535E-01 ( 1.705eV) occ=1.000 0.4081697E-01 ( 1.111eV) occ=1.000 0.1491590E-01 ( 0.406eV) occ=1.000 -0.6824148E-01 ( -1.857eV) occ=1.000 -0.1252388E+00 ( -3.408eV) occ=1.000 -0.5322817E+00 ( -14.484eV) occ=1.000 -0.5564670E+00 ( -15.142eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.182> orbital energies: 0.8887571E-01 ( 2.418eV) occ=1.000 0.6334507E-01 ( 1.724eV) occ=1.000 0.4516006E-01 ( 1.229eV) occ=1.000 0.1366627E-01 ( 0.372eV) occ=1.000 -0.7270586E-01 ( -1.978eV) occ=1.000 -0.1216479E+00 ( -3.310eV) occ=1.000 -0.5333491E+00 ( -14.513eV) occ=1.000 -0.5553119E+00 ( -15.111eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.182> orbital energies: 0.5142244E-01 ( 1.399eV) occ=1.000 0.3949834E-01 ( 1.075eV) occ=1.000 0.3731767E-01 ( 1.015eV) occ=1.000 -0.7588660E-03 ( -0.021eV) occ=1.000 -0.9263126E-01 ( -2.521eV) occ=1.000 -0.9541947E-01 ( -2.597eV) occ=1.000 -0.5374006E+00 ( -14.624eV) occ=1.000 -0.5384280E+00 ( -14.651eV) occ=1.000 Total BAND energy : -0.3439091527E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00003 0.00001 0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00004 -0.00007 ) 2 O ( 0.00049 -0.00097 -0.00349 ) 3 O ( -0.00060 0.00091 0.00361 ) 4 H ( 0.00001 -0.00005 0.00346 ) 5 H ( -0.00004 0.00005 -0.00363 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.726525E-02 |F|/nion = 0.145305E-02 max|Fatom|= 0.377424E-02 ( 0.194eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4362 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4362 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4362 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00029 0.00009 -0.00031 ) ( -0.00007 0.00027 0.00054 ) ( -0.00054 0.00054 0.00021 ) =================================================== |S| = 0.10891E-02 pressure = 0.256E-03 au = 0.754E-01 Mbar = 0.754E+01 GPa = 0.744E+05 atm dE/da = 0.00028 dE/db = 0.00027 dE/dc = 0.00021 dE/dalpha = -0.00312 dE/dbeta = 0.00314 dE/dgamma = -0.00050 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258879E+01 main loop : 0.428992E+01 epilogue : 0.382736E+00 total : 0.726145E+01 cputime/step: 0.824986E-01 ( 52 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.194811E+00 0.374636E-02 dot products : 0.765536E+00 0.147218E-01 geodesic : 0.150159E+00 0.288767E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.270200E+00 0.519614E-02 local pseudopotentials : 0.151825E-02 0.291971E-04 non-local pseudopotentials : 0.110632E+00 0.212755E-02 hartree potentials : 0.405145E-02 0.779124E-04 ion-ion interaction : 0.208950E-01 0.401827E-03 structure factors : 0.413129E-02 0.794479E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.187358E+00 0.360304E-02 queue fft : 0.881541E+00 0.169527E-01 queue fft (serial) : 0.208846E+00 0.401627E-02 queue fft (message passing): 0.655240E+00 0.126008E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:27 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 28 -34.39091527 -4.6D-04 0.03125 0.01359 0.02311 0.09811 353.4 Taking step in negative mode 1 eval=-3.8D-02 grad= 1.1D-03 step=-3.0D-02 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:27 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4355 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4355 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4355 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.113587E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.115226E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.115235E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.022 -2.924 0.000 > a2=< 0.000 5.811 0.000 > a3=< 0.005 -0.009 8.586 > reciprocal: b1=< 1.251 0.000 -0.001 > b2=< 0.629 1.081 0.001 > b3=< 0.000 0.000 0.732 > lattice: a= 5.811 b= 5.811 c= 8.586 alpha= 90.060 beta= 89.940 gamma= 120.207 volume : 250.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.63355770 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.360 0.183> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.183> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.183> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.183> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.183> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.360 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11549 waves 962 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4237 waves 353 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4261 waves 355 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4260 waves 355 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4265 waves 355 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4259 waves 354 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4261 waves 355 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4263 waves 355 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4265 waves 355 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4237 waves 353 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:29 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439095743E+02 -0.48350E-05 0.28256E-03 20 -0.3439096844E+02 -0.17065E-06 0.62174E-06 30 -0.3439096866E+02 -0.93937E-07 0.11541E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:31 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439096866E+02 ( -0.68782E+01/ion) total orbital energy: -0.2112949553E+01 ( -0.26412E+00/electron) hartree energy : 0.1094896333E+02 ( 0.13686E+01/electron) exc-corr energy : -0.8632421096E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2363417972E+02 ( -0.47268E+01/ion) K.S. kinetic energy : 0.2430996723E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1165438549E+02 ( -0.14568E+01/electron) K.S. V_nl energy : -0.1961834545E+01 ( -0.24523E+00/electron) K.S. V_Hart energy : 0.2189792666E+02 ( 0.27372E+01/electron) K.S. V_xc energy : -0.1093754504E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1092489507E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.360 0.183> orbital energies: 0.5324548E-01 ( 1.449eV) occ=1.000 0.4143304E-01 ( 1.127eV) occ=1.000 0.3907303E-01 ( 1.063eV) occ=1.000 0.6114612E-03 ( 0.017eV) occ=1.000 -0.9070460E-01 ( -2.468eV) occ=1.000 -0.9375335E-01 ( -2.551eV) occ=1.000 -0.5348654E+00 ( -14.555eV) occ=1.000 -0.5360564E+00 ( -14.587eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.183> orbital energies: 0.9277820E-01 ( 2.525eV) occ=1.000 0.6336742E-01 ( 1.724eV) occ=1.000 0.4174908E-01 ( 1.136eV) occ=1.000 0.1949473E-01 ( 0.530eV) occ=1.000 -0.6673751E-01 ( -1.816eV) occ=1.000 -0.1235278E+00 ( -3.361eV) occ=1.000 -0.5298805E+00 ( -14.419eV) occ=1.000 -0.5538716E+00 ( -15.072eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.183> orbital energies: 0.9257407E-01 ( 2.519eV) occ=1.000 0.6594607E-01 ( 1.794eV) occ=1.000 0.4697484E-01 ( 1.278eV) occ=1.000 0.1230239E-01 ( 0.335eV) occ=1.000 -0.6783857E-01 ( -1.846eV) occ=1.000 -0.1210974E+00 ( -3.295eV) occ=1.000 -0.5304002E+00 ( -14.433eV) occ=1.000 -0.5537951E+00 ( -15.070eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.183> orbital energies: 0.9074055E-01 ( 2.469eV) occ=1.000 0.6502972E-01 ( 1.770eV) occ=1.000 0.4719333E-01 ( 1.284eV) occ=1.000 0.1533700E-01 ( 0.417eV) occ=1.000 -0.7077647E-01 ( -1.926eV) occ=1.000 -0.1198443E+00 ( -3.261eV) occ=1.000 -0.5307127E+00 ( -14.442eV) occ=1.000 -0.5532056E+00 ( -15.054eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.183> orbital energies: 0.1040326E+00 ( 2.831eV) occ=1.000 0.1014852E+00 ( 2.762eV) occ=1.000 0.8111281E-01 ( 2.207eV) occ=1.000 0.8082903E-01 ( 2.199eV) occ=1.000 -0.4333515E-01 ( -1.179eV) occ=1.000 -0.1451865E+00 ( -3.951eV) occ=1.000 -0.5339788E+00 ( -14.530eV) occ=1.000 -0.5745247E+00 ( -15.634eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.183> orbital energies: 0.9277403E-01 ( 2.525eV) occ=1.000 0.6336571E-01 ( 1.724eV) occ=1.000 0.4174186E-01 ( 1.136eV) occ=1.000 0.1950589E-01 ( 0.531eV) occ=1.000 -0.6673319E-01 ( -1.816eV) occ=1.000 -0.1235322E+00 ( -3.362eV) occ=1.000 -0.5298806E+00 ( -14.419eV) occ=1.000 -0.5538711E+00 ( -15.072eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9443529E-01 ( 2.570eV) occ=1.000 0.6438201E-01 ( 1.752eV) occ=1.000 0.4284747E-01 ( 1.166eV) occ=1.000 0.1644503E-01 ( 0.447eV) occ=1.000 -0.6614678E-01 ( -1.800eV) occ=1.000 -0.1235478E+00 ( -3.362eV) occ=1.000 -0.5295740E+00 ( -14.411eV) occ=1.000 -0.5544542E+00 ( -15.088eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.183> orbital energies: 0.9075051E-01 ( 2.469eV) occ=1.000 0.6503117E-01 ( 1.770eV) occ=1.000 0.4719173E-01 ( 1.284eV) occ=1.000 0.1532919E-01 ( 0.417eV) occ=1.000 -0.7076318E-01 ( -1.926eV) occ=1.000 -0.1198519E+00 ( -3.261eV) occ=1.000 -0.5307114E+00 ( -14.442eV) occ=1.000 -0.5532070E+00 ( -15.054eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.360 -0.183> orbital energies: 0.5324562E-01 ( 1.449eV) occ=1.000 0.4143642E-01 ( 1.128eV) occ=1.000 0.3906976E-01 ( 1.063eV) occ=1.000 0.6112888E-03 ( 0.017eV) occ=1.000 -0.9070902E-01 ( -2.468eV) occ=1.000 -0.9374901E-01 ( -2.551eV) occ=1.000 -0.5348659E+00 ( -14.555eV) occ=1.000 -0.5360560E+00 ( -14.587eV) occ=1.000 Total BAND energy : -0.3439096866E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258380E+01 main loop : 0.151130E+01 epilogue : 0.377303E+00 total : 0.447240E+01 cputime/step: 0.302260E-01 ( 50 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.177688E+00 0.355377E-02 dot products : 0.377492E+00 0.754984E-02 geodesic : 0.143301E+00 0.286602E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.256981E+00 0.513962E-02 local pseudopotentials : 0.123978E-03 0.247955E-05 non-local pseudopotentials : 0.817993E-01 0.163599E-02 hartree potentials : 0.384212E-02 0.768423E-04 ion-ion interaction : 0.538301E-02 0.107660E-03 structure factors : 0.340056E-02 0.680112E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.173500E+00 0.346999E-02 queue fft : 0.848414E+00 0.169683E-01 queue fft (serial) : 0.200690E+00 0.401381E-02 queue fft (message passing): 0.630928E+00 0.126186E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:31 2012 <<< Line search: step= 1.00 grad=-8.5D-05 hess= 3.1D-05 energy= -34.390969 mode=downhill new step= 1.35 predicted energy= -34.390972 -------- Step 29 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.65916949 1.52157058 4.53787962 2 O 8.0000 0.87683579 1.55051163 1.04220643 3 O 8.0000 1.78440521 -0.02802753 3.49528027 4 H 1.0000 0.87994146 1.53450430 1.98692431 5 H 1.0000 1.77266393 -0.01850690 2.55060084 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.656 -1.547 0.000 > a2=< 0.000 3.074 0.000 > a3=< 0.003 -0.005 4.538 > a= 3.074 b= 3.074 c= 4.538 alpha= 90.066 beta= 89.934 gamma= 120.214 omega= 37.1 reciprocal lattice vectors in a.u. b1=< 1.252 0.000 -0.001 > b2=< 0.630 1.082 0.001 > b3=< 0.000 0.000 0.733 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:31 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4352 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4352 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4352 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.020 -2.923 0.000 > a2=< 0.000 5.809 0.000 > a3=< 0.006 -0.010 8.575 > reciprocal: b1=< 1.252 0.000 -0.001 > b2=< 0.630 1.082 0.001 > b3=< 0.000 0.000 0.733 > lattice: a= 5.809 b= 5.809 c= 8.575 alpha= 90.066 beta= 89.934 gamma= 120.214 volume : 250.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.63405830 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.361 0.183> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.183> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.361 0.184> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.183> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.183> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.361 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.361 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11549 waves 962 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4237 waves 353 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4261 waves 355 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4260 waves 355 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4265 waves 355 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4259 waves 354 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4261 waves 355 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4263 waves 355 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4265 waves 355 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4237 waves 353 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:34 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439097566E+02 -0.57395E-06 0.33953E-04 20 -0.3439097694E+02 -0.90707E-07 0.68860E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:35 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439097694E+02 ( -0.68782E+01/ion) total orbital energy: -0.2101782085E+01 ( -0.26272E+00/electron) hartree energy : 0.1093264499E+02 ( 0.13666E+01/electron) exc-corr energy : -0.8632553985E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2366172570E+02 ( -0.47323E+01/ion) K.S. kinetic energy : 0.2430965800E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1163996204E+02 ( -0.14550E+01/electron) K.S. V_nl energy : -0.1960632442E+01 ( -0.24508E+00/electron) K.S. V_Hart energy : 0.2186528998E+02 ( 0.27332E+01/electron) K.S. V_xc energy : -0.1093772983E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1099577100E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.361 0.183> orbital energies: 0.5389254E-01 ( 1.467eV) occ=1.000 0.4212264E-01 ( 1.146eV) occ=1.000 0.3969547E-01 ( 1.080eV) occ=1.000 0.1095572E-02 ( 0.030eV) occ=1.000 -0.9002337E-01 ( -2.450eV) occ=1.000 -0.9316093E-01 ( -2.535eV) occ=1.000 -0.5339689E+00 ( -14.530eV) occ=1.000 -0.5352188E+00 ( -14.564eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.183> orbital energies: 0.9346340E-01 ( 2.543eV) occ=1.000 0.6395160E-01 ( 1.740eV) occ=1.000 0.4244378E-01 ( 1.155eV) occ=1.000 0.2012312E-01 ( 0.548eV) occ=1.000 -0.6604509E-01 ( -1.797eV) occ=1.000 -0.1229077E+00 ( -3.345eV) occ=1.000 -0.5289458E+00 ( -14.393eV) occ=1.000 -0.5531284E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.361 0.184> orbital energies: 0.9329578E-01 ( 2.539eV) occ=1.000 0.6656606E-01 ( 1.811eV) occ=1.000 0.4768965E-01 ( 1.298eV) occ=1.000 0.1279836E-01 ( 0.348eV) occ=1.000 -0.6706814E-01 ( -1.825eV) occ=1.000 -0.1204758E+00 ( -3.278eV) occ=1.000 -0.5294571E+00 ( -14.407eV) occ=1.000 -0.5530738E+00 ( -15.050eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.183> orbital energies: 0.9140189E-01 ( 2.487eV) occ=1.000 0.6562443E-01 ( 1.786eV) occ=1.000 0.4791624E-01 ( 1.304eV) occ=1.000 0.1592892E-01 ( 0.433eV) occ=1.000 -0.7008773E-01 ( -1.907eV) occ=1.000 -0.1192062E+00 ( -3.244eV) occ=1.000 -0.5297802E+00 ( -14.416eV) occ=1.000 -0.5524606E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.183> orbital energies: 0.1047751E+00 ( 2.851eV) occ=1.000 0.1021497E+00 ( 2.780eV) occ=1.000 0.8174906E-01 ( 2.225eV) occ=1.000 0.8146431E-01 ( 2.217eV) occ=1.000 -0.4242400E-01 ( -1.154eV) occ=1.000 -0.1445386E+00 ( -3.933eV) occ=1.000 -0.5330321E+00 ( -14.505eV) occ=1.000 -0.5739056E+00 ( -15.617eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.183> orbital energies: 0.9345614E-01 ( 2.543eV) occ=1.000 0.6394604E-01 ( 1.740eV) occ=1.000 0.4243606E-01 ( 1.155eV) occ=1.000 0.2013662E-01 ( 0.548eV) occ=1.000 -0.6604094E-01 ( -1.797eV) occ=1.000 -0.1229108E+00 ( -3.345eV) occ=1.000 -0.5289457E+00 ( -14.393eV) occ=1.000 -0.5531269E+00 ( -15.051eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.361 0.183> orbital energies: 0.9516790E-01 ( 2.590eV) occ=1.000 0.6499374E-01 ( 1.769eV) occ=1.000 0.4356965E-01 ( 1.186eV) occ=1.000 0.1698906E-01 ( 0.462eV) occ=1.000 -0.6540388E-01 ( -1.780eV) occ=1.000 -0.1229466E+00 ( -3.346eV) occ=1.000 -0.5286166E+00 ( -14.385eV) occ=1.000 -0.5537432E+00 ( -15.068eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.183> orbital energies: 0.9141492E-01 ( 2.488eV) occ=1.000 0.6562973E-01 ( 1.786eV) occ=1.000 0.4791447E-01 ( 1.304eV) occ=1.000 0.1591912E-01 ( 0.433eV) occ=1.000 -0.7007393E-01 ( -1.907eV) occ=1.000 -0.1192152E+00 ( -3.244eV) occ=1.000 -0.5297793E+00 ( -14.416eV) occ=1.000 -0.5524630E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.361 -0.183> orbital energies: 0.5389266E-01 ( 1.467eV) occ=1.000 0.4212623E-01 ( 1.146eV) occ=1.000 0.3969200E-01 ( 1.080eV) occ=1.000 0.1095402E-02 ( 0.030eV) occ=1.000 -0.9002751E-01 ( -2.450eV) occ=1.000 -0.9315685E-01 ( -2.535eV) occ=1.000 -0.5339694E+00 ( -14.530eV) occ=1.000 -0.5352182E+00 ( -14.564eV) occ=1.000 Total BAND energy : -0.3439097694E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00011 0.00006 -0.00005 ) 2 O ( 0.00061 -0.00123 0.00036 ) 3 O ( -0.00077 0.00114 -0.00028 ) 4 H ( 0.00005 -0.00003 0.00013 ) 5 H ( -0.00001 0.00008 -0.00018 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.201284E-02 |F|/nion = 0.402567E-03 max|Fatom|= 0.141732E-02 ( 0.073eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4352 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4352 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4352 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00084 -0.00049 -0.00035 ) ( -0.00008 -0.00068 0.00060 ) ( -0.00059 0.00059 0.00085 ) =================================================== |S| = 0.18219E-02 pressure = -.222E-03 au = -.653E-01 Mbar = -.653E+01 GPa = -.645E+05 atm dE/da = -0.00068 dE/db = -0.00068 dE/dc = 0.00085 dE/dalpha = -0.00341 dE/dbeta = 0.00344 dE/dgamma = 0.00287 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258033E+01 main loop : 0.380196E+01 epilogue : 0.384335E+00 total : 0.676663E+01 cputime/step: 0.105610E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.137261E+00 0.381281E-02 dot products : 0.681381E+00 0.189272E-01 geodesic : 0.103757E+00 0.288214E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.188784E+00 0.524400E-02 local pseudopotentials : 0.151682E-02 0.421339E-04 non-local pseudopotentials : 0.838566E-01 0.232935E-02 hartree potentials : 0.286412E-02 0.795590E-04 ion-ion interaction : 0.191083E-01 0.530786E-03 structure factors : 0.318143E-02 0.883732E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.133238E+00 0.370105E-02 queue fft : 0.610885E+00 0.169690E-01 queue fft (serial) : 0.144178E+00 0.400495E-02 queue fft (message passing): 0.454807E+00 0.126335E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:38 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 29 -34.39097694 -6.2D-05 0.00720 0.00341 0.00902 0.03930 364.7 Forcing step in negative mode 1 eval=-1.2D+02 grad= 2.8D-03 step=-9.0D-03 Forcing step in negative mode 2 eval=-2.8D-02 grad= 1.5D-04 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:38 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4339 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4339 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4339 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.218847E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.261653E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.267414E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.325123E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.256240E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.261643E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.283951E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.325129E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.230338E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.030 -2.927 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.008 -0.014 8.558 > reciprocal: b1=< 1.249 0.000 -0.001 > b2=< 0.628 1.080 0.001 > b3=< 0.000 0.000 0.734 > lattice: a= 5.820 b= 5.819 c= 8.558 alpha= 90.092 beta= 89.908 gamma= 120.197 volume : 250.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.63667462 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.184> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.184> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.184> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4238 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438841905E+02 -0.87376E-04 0.11230E-01 20 -0.3438864575E+02 -0.33712E-05 0.15923E-04 30 -0.3438865454E+02 -0.17357E-06 0.85897E-07 40 -0.3438865486E+02 -0.77603E-07 0.21696E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:43 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438865486E+02 ( -0.68777E+01/ion) total orbital energy: -0.2046923084E+01 ( -0.25587E+00/electron) hartree energy : 0.1084454655E+02 ( 0.13556E+01/electron) exc-corr energy : -0.8603448584E+01 ( -0.10754E+01/electron) ion-ion energy : -0.2379366178E+02 ( -0.47587E+01/ion) K.S. kinetic energy : 0.2417672483E+02 ( 0.30221E+01/electron) K.S. V_l energy : -0.1155162832E+02 ( -0.14440E+01/electron) K.S. V_nl energy : -0.1901150169E+01 ( -0.23764E+00/electron) K.S. V_Hart energy : 0.2168909310E+02 ( 0.27111E+01/electron) K.S. V_xc energy : -0.1089992513E+02 ( -0.13625E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1101725128E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5520700E-01 ( 1.502eV) occ=1.000 0.4322112E-01 ( 1.176eV) occ=1.000 0.4186828E-01 ( 1.139eV) occ=1.000 0.7369572E-03 ( 0.020eV) occ=1.000 -0.8655976E-01 ( -2.355eV) occ=1.000 -0.8866273E-01 ( -2.413eV) occ=1.000 -0.5261560E+00 ( -14.318eV) occ=1.000 -0.5272057E+00 ( -14.346eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.184> orbital energies: 0.9426898E-01 ( 2.565eV) occ=1.000 0.6329475E-01 ( 1.722eV) occ=1.000 0.4562850E-01 ( 1.242eV) occ=1.000 0.2002362E-01 ( 0.545eV) occ=1.000 -0.6151581E-01 ( -1.674eV) occ=1.000 -0.1186501E+00 ( -3.229eV) occ=1.000 -0.5210855E+00 ( -14.180eV) occ=1.000 -0.5455100E+00 ( -14.844eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.184> orbital energies: 0.9361584E-01 ( 2.547eV) occ=1.000 0.6572700E-01 ( 1.789eV) occ=1.000 0.4942825E-01 ( 1.345eV) occ=1.000 0.1532250E-01 ( 0.417eV) occ=1.000 -0.6337265E-01 ( -1.724eV) occ=1.000 -0.1159910E+00 ( -3.156eV) occ=1.000 -0.5217600E+00 ( -14.198eV) occ=1.000 -0.5452991E+00 ( -14.838eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9226716E-01 ( 2.511eV) occ=1.000 0.6494985E-01 ( 1.767eV) occ=1.000 0.4948475E-01 ( 1.347eV) occ=1.000 0.1737805E-01 ( 0.473eV) occ=1.000 -0.6499240E-01 ( -1.769eV) occ=1.000 -0.1154513E+00 ( -3.142eV) occ=1.000 -0.5218829E+00 ( -14.201eV) occ=1.000 -0.5448754E+00 ( -14.827eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1048725E+00 ( 2.854eV) occ=1.000 0.1031104E+00 ( 2.806eV) occ=1.000 0.8086103E-01 ( 2.200eV) occ=1.000 0.8061399E-01 ( 2.194eV) occ=1.000 -0.3506813E-01 ( -0.954eV) occ=1.000 -0.1401169E+00 ( -3.813eV) occ=1.000 -0.5253044E+00 ( -14.294eV) occ=1.000 -0.5667283E+00 ( -15.422eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.184> orbital energies: 0.9426572E-01 ( 2.565eV) occ=1.000 0.6329537E-01 ( 1.722eV) occ=1.000 0.4562116E-01 ( 1.241eV) occ=1.000 0.2003618E-01 ( 0.545eV) occ=1.000 -0.6151218E-01 ( -1.674eV) occ=1.000 -0.1186557E+00 ( -3.229eV) occ=1.000 -0.5210861E+00 ( -14.180eV) occ=1.000 -0.5455099E+00 ( -14.844eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9546988E-01 ( 2.598eV) occ=1.000 0.6418759E-01 ( 1.747eV) occ=1.000 0.4616478E-01 ( 1.256eV) occ=1.000 0.1806502E-01 ( 0.492eV) occ=1.000 -0.6058665E-01 ( -1.649eV) occ=1.000 -0.1190746E+00 ( -3.240eV) occ=1.000 -0.5207795E+00 ( -14.171eV) occ=1.000 -0.5460804E+00 ( -14.860eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9227080E-01 ( 2.511eV) occ=1.000 0.6494869E-01 ( 1.767eV) occ=1.000 0.4948355E-01 ( 1.347eV) occ=1.000 0.1736872E-01 ( 0.473eV) occ=1.000 -0.6497706E-01 ( -1.768eV) occ=1.000 -0.1154589E+00 ( -3.142eV) occ=1.000 -0.5218811E+00 ( -14.201eV) occ=1.000 -0.5448764E+00 ( -14.827eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5520832E-01 ( 1.502eV) occ=1.000 0.4322535E-01 ( 1.176eV) occ=1.000 0.4186449E-01 ( 1.139eV) occ=1.000 0.7369331E-03 ( 0.020eV) occ=1.000 -0.8656543E-01 ( -2.356eV) occ=1.000 -0.8865359E-01 ( -2.412eV) occ=1.000 -0.5261564E+00 ( -14.318eV) occ=1.000 -0.5272051E+00 ( -14.346eV) occ=1.000 Total BAND energy : -0.3438865486E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260469E+01 main loop : 0.234609E+01 epilogue : 0.409416E+00 total : 0.536019E+01 cputime/step: 0.312812E-01 ( 75 evalulations, 33 linesearches) Time spent doing total step FFTs : 0.268291E+00 0.357721E-02 dot products : 0.599846E+00 0.799794E-02 geodesic : 0.299167E+00 0.398889E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.384749E+00 0.512998E-02 local pseudopotentials : 0.123978E-03 0.165304E-05 non-local pseudopotentials : 0.122953E+00 0.163938E-02 hartree potentials : 0.575852E-02 0.767803E-04 ion-ion interaction : 0.716972E-02 0.955963E-04 structure factors : 0.477098E-02 0.636131E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.255989E+00 0.341318E-02 queue fft : 0.127008E+01 0.169344E-01 queue fft (serial) : 0.301496E+00 0.401994E-02 queue fft (message passing): 0.944063E+00 0.125875E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:44 2012 <<< Line search: step= 1.00 grad=-6.1D-05 hess= 2.4D-03 energy= -34.388655 mode=bracket new step= 0.01 predicted energy= -34.390977 -------- Step 30 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.65925710 1.52159224 4.53775416 2 O 8.0000 0.87690531 1.55046383 1.04194946 3 O 8.0000 1.78441553 -0.02796456 3.49542603 4 H 1.0000 0.87996354 1.53453780 1.98712408 5 H 1.0000 1.77271963 -0.01852435 2.55026608 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.656 -1.547 0.000 > a2=< 0.000 3.074 0.000 > a3=< 0.003 -0.005 4.538 > a= 3.074 b= 3.074 c= 4.538 alpha= 90.066 beta= 89.934 gamma= 120.214 omega= 37.1 reciprocal lattice vectors in a.u. b1=< 1.252 0.000 -0.001 > b2=< 0.630 1.082 0.001 > b3=< 0.000 0.000 0.733 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:44 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4352 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4352 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4352 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.131938E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.137816E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.137797E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.131929E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.020 -2.923 0.000 > a2=< 0.000 5.809 0.000 > a3=< 0.006 -0.010 8.575 > reciprocal: b1=< 1.252 0.000 -0.001 > b2=< 0.630 1.082 0.001 > b3=< 0.000 0.000 0.733 > lattice: a= 5.809 b= 5.809 c= 8.575 alpha= 90.066 beta= 89.934 gamma= 120.214 volume : 250.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.63409197 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.361 0.183> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.183> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.361 0.184> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.183> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.183> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.361 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.361 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4238 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:46 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439047139E+02 -0.87716E-04 0.10954E-01 20 -0.3439069921E+02 -0.33009E-05 0.16614E-04 30 -0.3439070764E+02 -0.16298E-06 0.74027E-07 40 -0.3439070786E+02 -0.95510E-07 0.98956E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:48 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439070786E+02 ( -0.68781E+01/ion) total orbital energy: -0.2101250468E+01 ( -0.26266E+00/electron) hartree energy : 0.1093089803E+02 ( 0.13664E+01/electron) exc-corr energy : -0.8632035565E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2366358186E+02 ( -0.47327E+01/ion) K.S. kinetic energy : 0.2430657464E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1163840855E+02 ( -0.14548E+01/electron) K.S. V_nl energy : -0.1959112805E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2186179607E+02 ( 0.27327E+01/electron) K.S. V_xc energy : -0.1093705807E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1099613332E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.361 0.183> orbital energies: 0.5389621E-01 ( 1.467eV) occ=1.000 0.4212534E-01 ( 1.146eV) occ=1.000 0.3971357E-01 ( 1.081eV) occ=1.000 0.1078739E-02 ( 0.029eV) occ=1.000 -0.8997658E-01 ( -2.448eV) occ=1.000 -0.9309927E-01 ( -2.533eV) occ=1.000 -0.5338984E+00 ( -14.528eV) occ=1.000 -0.5351446E+00 ( -14.562eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.183> orbital energies: 0.9345176E-01 ( 2.543eV) occ=1.000 0.6392566E-01 ( 1.740eV) occ=1.000 0.4247967E-01 ( 1.156eV) occ=1.000 0.2011074E-01 ( 0.547eV) occ=1.000 -0.6596251E-01 ( -1.795eV) occ=1.000 -0.1228570E+00 ( -3.343eV) occ=1.000 -0.5288749E+00 ( -14.392eV) occ=1.000 -0.5530571E+00 ( -15.050eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.361 0.184> orbital energies: 0.9328295E-01 ( 2.538eV) occ=1.000 0.6653569E-01 ( 1.811eV) occ=1.000 0.4769885E-01 ( 1.298eV) occ=1.000 0.1282837E-01 ( 0.349eV) occ=1.000 -0.6699513E-01 ( -1.823eV) occ=1.000 -0.1204244E+00 ( -3.277eV) occ=1.000 -0.5293876E+00 ( -14.405eV) occ=1.000 -0.5530012E+00 ( -15.048eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.183> orbital energies: 0.9140120E-01 ( 2.487eV) occ=1.000 0.6560592E-01 ( 1.785eV) occ=1.000 0.4793710E-01 ( 1.304eV) occ=1.000 0.1593499E-01 ( 0.434eV) occ=1.000 -0.6999733E-01 ( -1.905eV) occ=1.000 -0.1191534E+00 ( -3.242eV) occ=1.000 -0.5297079E+00 ( -14.414eV) occ=1.000 -0.5523896E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.183> orbital energies: 0.1047577E+00 ( 2.851eV) occ=1.000 0.1021477E+00 ( 2.780eV) occ=1.000 0.8171710E-01 ( 2.224eV) occ=1.000 0.8143044E-01 ( 2.216eV) occ=1.000 -0.4231080E-01 ( -1.151eV) occ=1.000 -0.1444761E+00 ( -3.931eV) occ=1.000 -0.5329628E+00 ( -14.503eV) occ=1.000 -0.5738386E+00 ( -15.615eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.183> orbital energies: 0.9344460E-01 ( 2.543eV) occ=1.000 0.6392021E-01 ( 1.739eV) occ=1.000 0.4247191E-01 ( 1.156eV) occ=1.000 0.2012420E-01 ( 0.548eV) occ=1.000 -0.6595836E-01 ( -1.795eV) occ=1.000 -0.1228602E+00 ( -3.343eV) occ=1.000 -0.5288747E+00 ( -14.392eV) occ=1.000 -0.5530556E+00 ( -15.050eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.361 0.183> orbital energies: 0.9514948E-01 ( 2.589eV) occ=1.000 0.6497288E-01 ( 1.768eV) occ=1.000 0.4359625E-01 ( 1.186eV) occ=1.000 0.1699514E-01 ( 0.462eV) occ=1.000 -0.6532423E-01 ( -1.778eV) occ=1.000 -0.1228922E+00 ( -3.344eV) occ=1.000 -0.5285457E+00 ( -14.383eV) occ=1.000 -0.5536714E+00 ( -15.066eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.183> orbital energies: 0.9141414E-01 ( 2.488eV) occ=1.000 0.6561110E-01 ( 1.785eV) occ=1.000 0.4793538E-01 ( 1.304eV) occ=1.000 0.1592522E-01 ( 0.433eV) occ=1.000 -0.6998348E-01 ( -1.904eV) occ=1.000 -0.1191623E+00 ( -3.243eV) occ=1.000 -0.5297070E+00 ( -14.414eV) occ=1.000 -0.5523920E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.361 -0.183> orbital energies: 0.5389632E-01 ( 1.467eV) occ=1.000 0.4212891E-01 ( 1.146eV) occ=1.000 0.3971011E-01 ( 1.081eV) occ=1.000 0.1078573E-02 ( 0.029eV) occ=1.000 -0.8998077E-01 ( -2.449eV) occ=1.000 -0.9309513E-01 ( -2.533eV) occ=1.000 -0.5338990E+00 ( -14.528eV) occ=1.000 -0.5351441E+00 ( -14.562eV) occ=1.000 Total BAND energy : -0.3439070786E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00011 0.00006 -0.00004 ) 2 O ( 0.00056 -0.00117 0.00076 ) 3 O ( -0.00073 0.00107 -0.00070 ) 4 H ( 0.00005 -0.00002 -0.00022 ) 5 H ( -0.00001 0.00008 0.00021 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.213328E-02 |F|/nion = 0.426656E-03 max|Fatom|= 0.150474E-02 ( 0.077eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4352 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4352 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4352 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00081 -0.00048 -0.00035 ) ( -0.00009 -0.00065 0.00060 ) ( -0.00059 0.00059 0.00110 ) =================================================== |S| = 0.19213E-02 pressure = -.120E-03 au = -.352E-01 Mbar = -.352E+01 GPa = -.347E+05 atm dE/da = -0.00065 dE/db = -0.00065 dE/dc = 0.00110 dE/dalpha = -0.00342 dE/dbeta = 0.00345 dE/dgamma = 0.00280 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258904E+01 main loop : 0.538045E+01 epilogue : 0.383086E+00 total : 0.835257E+01 cputime/step: 0.737048E-01 ( 73 evalulations, 32 linesearches) Time spent doing total step FFTs : 0.269863E+00 0.369675E-02 dot products : 0.970139E+00 0.132896E-01 geodesic : 0.292644E+00 0.400883E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.378822E+00 0.518934E-02 local pseudopotentials : 0.150967E-02 0.206804E-04 non-local pseudopotentials : 0.145166E+00 0.198857E-02 hartree potentials : 0.554514E-02 0.759608E-04 ion-ion interaction : 0.227487E-01 0.311626E-03 structure factors : 0.531861E-02 0.728577E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.257049E+00 0.352123E-02 queue fft : 0.123477E+01 0.169146E-01 queue fft (serial) : 0.292484E+00 0.400663E-02 queue fft (message passing): 0.918493E+00 0.125821E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:52 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 30 -34.39070786 2.7D-04 0.00678 0.00372 0.00007 0.00023 378.5 ok ok Forcing step in negative mode 1 eval=-2.6D-02 grad= 2.1D-04 step=-9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4342 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4342 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4342 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.027 -2.926 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.006 -0.011 8.563 > reciprocal: b1=< 1.250 0.000 -0.001 > b2=< 0.629 1.080 0.001 > b3=< 0.000 0.000 0.734 > lattice: a= 5.817 b= 5.817 c= 8.563 alpha= 90.075 beta= 89.925 gamma= 120.203 volume : 250.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.63593628 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.183> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.184> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.184> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.183> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.184> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4238 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439073693E+02 -0.65578E-06 0.26855E-04 20 -0.3439073825E+02 -0.72840E-07 0.14745E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:11:56 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439073825E+02 ( -0.68781E+01/ion) total orbital energy: -0.2107296700E+01 ( -0.26341E+00/electron) hartree energy : 0.1094210837E+02 ( 0.13678E+01/electron) exc-corr energy : -0.8631577681E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2364628956E+02 ( -0.47293E+01/ion) K.S. kinetic energy : 0.2430538624E+02 ( 0.30382E+01/electron) K.S. V_l energy : -0.1164769861E+02 ( -0.14560E+01/electron) K.S. V_nl energy : -0.1959707866E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2188421675E+02 ( 0.27355E+01/electron) K.S. V_xc energy : -0.1093653406E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1094293983E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.183> orbital energies: 0.5371640E-01 ( 1.462eV) occ=1.000 0.4192674E-01 ( 1.141eV) occ=1.000 0.3957400E-01 ( 1.077eV) occ=1.000 0.6634642E-03 ( 0.018eV) occ=1.000 -0.9035374E-01 ( -2.459eV) occ=1.000 -0.9339925E-01 ( -2.542eV) occ=1.000 -0.5344682E+00 ( -14.544eV) occ=1.000 -0.5357091E+00 ( -14.578eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.184> orbital energies: 0.9301329E-01 ( 2.531eV) occ=1.000 0.6330335E-01 ( 1.723eV) occ=1.000 0.4233973E-01 ( 1.152eV) occ=1.000 0.1984042E-01 ( 0.540eV) occ=1.000 -0.6631188E-01 ( -1.804eV) occ=1.000 -0.1230581E+00 ( -3.349eV) occ=1.000 -0.5293643E+00 ( -14.405eV) occ=1.000 -0.5535621E+00 ( -15.063eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.184> orbital energies: 0.9278056E-01 ( 2.525eV) occ=1.000 0.6585203E-01 ( 1.792eV) occ=1.000 0.4756844E-01 ( 1.294eV) occ=1.000 0.1262768E-01 ( 0.344eV) occ=1.000 -0.6739236E-01 ( -1.834eV) occ=1.000 -0.1205869E+00 ( -3.281eV) occ=1.000 -0.5298681E+00 ( -14.419eV) occ=1.000 -0.5534978E+00 ( -15.062eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.183> orbital energies: 0.9096517E-01 ( 2.475eV) occ=1.000 0.6498334E-01 ( 1.768eV) occ=1.000 0.4778582E-01 ( 1.300eV) occ=1.000 0.1566797E-01 ( 0.426eV) occ=1.000 -0.7030773E-01 ( -1.913eV) occ=1.000 -0.1193911E+00 ( -3.249eV) occ=1.000 -0.5301824E+00 ( -14.427eV) occ=1.000 -0.5529077E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.183> orbital energies: 0.1041278E+00 ( 2.833eV) occ=1.000 0.1015966E+00 ( 2.765eV) occ=1.000 0.8103525E-01 ( 2.205eV) occ=1.000 0.8079112E-01 ( 2.198eV) occ=1.000 -0.4258661E-01 ( -1.159eV) occ=1.000 -0.1445119E+00 ( -3.932eV) occ=1.000 -0.5332992E+00 ( -14.512eV) occ=1.000 -0.5742256E+00 ( -15.626eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.184> orbital energies: 0.9300732E-01 ( 2.531eV) occ=1.000 0.6329941E-01 ( 1.722eV) occ=1.000 0.4233172E-01 ( 1.152eV) occ=1.000 0.1985348E-01 ( 0.540eV) occ=1.000 -0.6630745E-01 ( -1.804eV) occ=1.000 -0.1230620E+00 ( -3.349eV) occ=1.000 -0.5293644E+00 ( -14.405eV) occ=1.000 -0.5535609E+00 ( -15.063eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9464040E-01 ( 2.575eV) occ=1.000 0.6429619E-01 ( 1.750eV) occ=1.000 0.4342344E-01 ( 1.182eV) occ=1.000 0.1681113E-01 ( 0.457eV) occ=1.000 -0.6563201E-01 ( -1.786eV) occ=1.000 -0.1231215E+00 ( -3.350eV) occ=1.000 -0.5290139E+00 ( -14.395eV) occ=1.000 -0.5541779E+00 ( -15.080eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.183> orbital energies: 0.9097125E-01 ( 2.475eV) occ=1.000 0.6498689E-01 ( 1.768eV) occ=1.000 0.4778404E-01 ( 1.300eV) occ=1.000 0.1565823E-01 ( 0.426eV) occ=1.000 -0.7029316E-01 ( -1.913eV) occ=1.000 -0.1193999E+00 ( -3.249eV) occ=1.000 -0.5301813E+00 ( -14.427eV) occ=1.000 -0.5529096E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.183> orbital energies: 0.5371636E-01 ( 1.462eV) occ=1.000 0.4193020E-01 ( 1.141eV) occ=1.000 0.3957058E-01 ( 1.077eV) occ=1.000 0.6634428E-03 ( 0.018eV) occ=1.000 -0.9035847E-01 ( -2.459eV) occ=1.000 -0.9339454E-01 ( -2.541eV) occ=1.000 -0.5344688E+00 ( -14.544eV) occ=1.000 -0.5357085E+00 ( -14.577eV) occ=1.000 Total BAND energy : -0.3439073825E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258595E+01 main loop : 0.111833E+01 epilogue : 0.411779E+00 total : 0.411606E+01 cputime/step: 0.302251E-01 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.134803E+00 0.364332E-02 dot products : 0.322562E+00 0.871790E-02 geodesic : 0.108523E+00 0.293306E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.189906E+00 0.513260E-02 local pseudopotentials : 0.123978E-03 0.335075E-05 non-local pseudopotentials : 0.605536E-01 0.163658E-02 hartree potentials : 0.285530E-02 0.771703E-04 ion-ion interaction : 0.359035E-02 0.970364E-04 structure factors : 0.254821E-02 0.688706E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.128215E+00 0.346528E-02 queue fft : 0.624393E+00 0.168755E-01 queue fft (serial) : 0.149349E+00 0.403647E-02 queue fft (message passing): 0.463080E+00 0.125157E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:11:56 2012 <<< Line search: step= 0.50 grad=-5.4D-05 hess=-1.4D-05 energy= -34.390738 mode=negative new step= 1.00 predicted energy= -34.390776 -------- Step 31 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66404050 1.53194058 0.00006644 2 O 8.0000 0.87992668 1.55385112 1.03951804 3 O 8.0000 1.78976051 -0.02789184 3.48514396 4 H 1.0000 0.88257432 1.53880013 1.98326119 5 H 1.0000 1.77851328 -0.01909478 2.54149569 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.550 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.004 -0.007 4.525 > a= 3.082 b= 3.082 c= 4.525 alpha= 90.084 beta= 89.916 gamma= 120.192 omega= 37.2 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.001 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.735 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:11:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4333 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4333 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4333 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.114412E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108106E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.108094E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.114537E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.929 0.000 > a2=< 0.000 5.824 0.000 > a3=< 0.007 -0.013 8.551 > reciprocal: b1=< 1.248 0.000 -0.001 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.735 > lattice: a= 5.824 b= 5.824 c= 8.551 alpha= 90.084 beta= 89.916 gamma= 120.192 volume : 250.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.63776615 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.184> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.184> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.184> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4238 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:11:59 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439074694E+02 -0.69678E-06 0.26734E-04 20 -0.3439074837E+02 -0.80835E-07 0.16159E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:00 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439074837E+02 ( -0.68781E+01/ion) total orbital energy: -0.2113319970E+01 ( -0.26416E+00/electron) hartree energy : 0.1095329386E+02 ( 0.13692E+01/electron) exc-corr energy : -0.8631123368E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2362902137E+02 ( -0.47258E+01/ion) K.S. kinetic energy : 0.2430423285E+02 ( 0.30380E+01/electron) K.S. V_l energy : -0.1165703009E+02 ( -0.14571E+01/electron) K.S. V_nl energy : -0.1960310768E+01 ( -0.24504E+00/electron) K.S. V_Hart energy : 0.2190658773E+02 ( 0.27383E+01/electron) K.S. V_xc energy : -0.1093601021E+02 ( -0.13670E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1089013323E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.184> orbital energies: 0.5354040E-01 ( 1.457eV) occ=1.000 0.4172992E-01 ( 1.136eV) occ=1.000 0.3943875E-01 ( 1.073eV) occ=1.000 0.2512290E-03 ( 0.007eV) occ=1.000 -0.9072819E-01 ( -2.469eV) occ=1.000 -0.9369453E-01 ( -2.550eV) occ=1.000 -0.5350391E+00 ( -14.559eV) occ=1.000 -0.5362754E+00 ( -14.593eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.184> orbital energies: 0.9257852E-01 ( 2.519eV) occ=1.000 0.6268494E-01 ( 1.706eV) occ=1.000 0.4220170E-01 ( 1.148eV) occ=1.000 0.1957215E-01 ( 0.533eV) occ=1.000 -0.6666147E-01 ( -1.814eV) occ=1.000 -0.1232591E+00 ( -3.354eV) occ=1.000 -0.5298559E+00 ( -14.418eV) occ=1.000 -0.5540692E+00 ( -15.077eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.184> orbital energies: 0.9228273E-01 ( 2.511eV) occ=1.000 0.6517288E-01 ( 1.773eV) occ=1.000 0.4743962E-01 ( 1.291eV) occ=1.000 0.1242881E-01 ( 0.338eV) occ=1.000 -0.6778963E-01 ( -1.845eV) occ=1.000 -0.1207496E+00 ( -3.286eV) occ=1.000 -0.5303508E+00 ( -14.432eV) occ=1.000 -0.5539967E+00 ( -15.075eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9053350E-01 ( 2.464eV) occ=1.000 0.6436491E-01 ( 1.751eV) occ=1.000 0.4764027E-01 ( 1.296eV) occ=1.000 0.1540425E-01 ( 0.419eV) occ=1.000 -0.7061288E-01 ( -1.921eV) occ=1.000 -0.1196285E+00 ( -3.255eV) occ=1.000 -0.5306590E+00 ( -14.440eV) occ=1.000 -0.5534274E+00 ( -15.060eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1034983E+00 ( 2.816eV) occ=1.000 0.1010481E+00 ( 2.750eV) occ=1.000 0.8035313E-01 ( 2.187eV) occ=1.000 0.8015424E-01 ( 2.181eV) occ=1.000 -0.4286540E-01 ( -1.166eV) occ=1.000 -0.1445489E+00 ( -3.933eV) occ=1.000 -0.5336387E+00 ( -14.521eV) occ=1.000 -0.5746157E+00 ( -15.636eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.184> orbital energies: 0.9257371E-01 ( 2.519eV) occ=1.000 0.6268250E-01 ( 1.706eV) occ=1.000 0.4219346E-01 ( 1.148eV) occ=1.000 0.1958484E-01 ( 0.533eV) occ=1.000 -0.6665678E-01 ( -1.814eV) occ=1.000 -0.1232638E+00 ( -3.354eV) occ=1.000 -0.5298563E+00 ( -14.418eV) occ=1.000 -0.5540683E+00 ( -15.077eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9413574E-01 ( 2.562eV) occ=1.000 0.6362407E-01 ( 1.731eV) occ=1.000 0.4325215E-01 ( 1.177eV) occ=1.000 0.1662942E-01 ( 0.453eV) occ=1.000 -0.6594095E-01 ( -1.794eV) occ=1.000 -0.1233504E+00 ( -3.357eV) occ=1.000 -0.5294846E+00 ( -14.408eV) occ=1.000 -0.5546867E+00 ( -15.094eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9053849E-01 ( 2.464eV) occ=1.000 0.6436686E-01 ( 1.752eV) occ=1.000 0.4763845E-01 ( 1.296eV) occ=1.000 0.1539469E-01 ( 0.419eV) occ=1.000 -0.7059757E-01 ( -1.921eV) occ=1.000 -0.1196371E+00 ( -3.256eV) occ=1.000 -0.5306577E+00 ( -14.440eV) occ=1.000 -0.5534291E+00 ( -15.060eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.184> orbital energies: 0.5354039E-01 ( 1.457eV) occ=1.000 0.4173352E-01 ( 1.136eV) occ=1.000 0.3943520E-01 ( 1.073eV) occ=1.000 0.2512010E-03 ( 0.007eV) occ=1.000 -0.9073349E-01 ( -2.469eV) occ=1.000 -0.9368927E-01 ( -2.549eV) occ=1.000 -0.5350396E+00 ( -14.559eV) occ=1.000 -0.5362750E+00 ( -14.593eV) occ=1.000 Total BAND energy : -0.3439074837E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00007 0.00003 -0.00005 ) 2 O ( 0.00043 -0.00086 -0.00060 ) 3 O ( -0.00054 0.00081 0.00069 ) 4 H ( 0.00005 -0.00005 0.00115 ) 5 H ( -0.00004 0.00009 -0.00126 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.237482E-02 |F|/nion = 0.474965E-03 max|Fatom|= 0.126265E-02 ( 0.065eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4333 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4333 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4333 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00035 0.00011 -0.00033 ) ( -0.00008 0.00035 0.00056 ) ( -0.00055 0.00055 0.00031 ) =================================================== |S| = 0.11786E-02 pressure = 0.337E-03 au = 0.990E-01 Mbar = 0.990E+01 GPa = 0.977E+05 atm dE/da = 0.00035 dE/db = 0.00035 dE/dc = 0.00031 dE/dalpha = -0.00320 dE/dbeta = 0.00322 dE/dgamma = -0.00062 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258974E+01 main loop : 0.378666E+01 epilogue : 0.385580E+00 total : 0.676198E+01 cputime/step: 0.105185E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.138734E+00 0.385373E-02 dot products : 0.702275E+00 0.195076E-01 geodesic : 0.107072E+00 0.297421E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.188894E+00 0.524705E-02 local pseudopotentials : 0.150895E-02 0.419153E-04 non-local pseudopotentials : 0.842109E-01 0.233919E-02 hartree potentials : 0.284600E-02 0.790556E-04 ion-ion interaction : 0.190957E-01 0.530435E-03 structure factors : 0.314566E-02 0.873795E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.131676E+00 0.365765E-02 queue fft : 0.608778E+00 0.169105E-01 queue fft (serial) : 0.144603E+00 0.401676E-02 queue fft (message passing): 0.452472E+00 0.125687E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:03 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 31 -34.39074837 -4.1D-05 0.01076 0.00432 0.00717 0.02434 389.4 Taking step in negative mode 1 eval=-2.3D-02 grad= 5.5D-04 step=-2.4D-02 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:03 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4331 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4331 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4331 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.126911E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.241474E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.126872E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.027 -2.927 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.009 -0.015 8.532 > reciprocal: b1=< 1.250 0.000 -0.001 > b2=< 0.629 1.080 0.001 > b3=< 0.000 0.000 0.736 > lattice: a= 5.817 b= 5.817 c= 8.532 alpha= 90.100 beta= 89.900 gamma= 120.209 volume : 249.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.63825627 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4236 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:05 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439074742E+02 -0.35611E-05 0.35767E-03 20 -0.3439075441E+02 -0.99775E-07 0.34906E-06 30 -0.3439075448E+02 -0.73233E-07 0.17637E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:07 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439075448E+02 ( -0.68782E+01/ion) total orbital energy: -0.2091391136E+01 ( -0.26142E+00/electron) hartree energy : 0.1092135689E+02 ( 0.13652E+01/electron) exc-corr energy : -0.8633919086E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2368374634E+02 ( -0.47367E+01/ion) K.S. kinetic energy : 0.2431481600E+02 ( 0.30394E+01/electron) K.S. V_l energy : -0.1162981761E+02 ( -0.14537E+01/electron) K.S. V_nl energy : -0.1962560515E+01 ( -0.24532E+00/electron) K.S. V_Hart energy : 0.2184271378E+02 ( 0.27303E+01/electron) K.S. V_xc energy : -0.1093965897E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1106043044E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5494819E-01 ( 1.495eV) occ=1.000 0.4324108E-01 ( 1.177eV) occ=1.000 0.4072493E-01 ( 1.108eV) occ=1.000 0.1464166E-02 ( 0.040eV) occ=1.000 -0.8943818E-01 ( -2.434eV) occ=1.000 -0.9264010E-01 ( -2.521eV) occ=1.000 -0.5335794E+00 ( -14.520eV) occ=1.000 -0.5349413E+00 ( -14.557eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.185> orbital energies: 0.9418099E-01 ( 2.563eV) occ=1.000 0.6418884E-01 ( 1.747eV) occ=1.000 0.4356031E-01 ( 1.185eV) occ=1.000 0.2104267E-01 ( 0.573eV) occ=1.000 -0.6538893E-01 ( -1.779eV) occ=1.000 -0.1221763E+00 ( -3.325eV) occ=1.000 -0.5283084E+00 ( -14.376eV) occ=1.000 -0.5529490E+00 ( -15.047eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9397583E-01 ( 2.557eV) occ=1.000 0.6677535E-01 ( 1.817eV) occ=1.000 0.4896157E-01 ( 1.332eV) occ=1.000 0.1344420E-01 ( 0.366eV) occ=1.000 -0.6630599E-01 ( -1.804eV) occ=1.000 -0.1196755E+00 ( -3.257eV) occ=1.000 -0.5287845E+00 ( -14.389eV) occ=1.000 -0.5529265E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.184> orbital energies: 0.9208490E-01 ( 2.506eV) occ=1.000 0.6590578E-01 ( 1.793eV) occ=1.000 0.4919334E-01 ( 1.339eV) occ=1.000 0.1666363E-01 ( 0.453eV) occ=1.000 -0.6940688E-01 ( -1.889eV) occ=1.000 -0.1184617E+00 ( -3.224eV) occ=1.000 -0.5291179E+00 ( -14.398eV) occ=1.000 -0.5523054E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1052777E+00 ( 2.865eV) occ=1.000 0.1026407E+00 ( 2.793eV) occ=1.000 0.8201424E-01 ( 2.232eV) occ=1.000 0.8179950E-01 ( 2.226eV) occ=1.000 -0.4136221E-01 ( -1.126eV) occ=1.000 -0.1434483E+00 ( -3.903eV) occ=1.000 -0.5320787E+00 ( -14.479eV) occ=1.000 -0.5737684E+00 ( -15.613eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.185> orbital energies: 0.9417761E-01 ( 2.563eV) occ=1.000 0.6418759E-01 ( 1.747eV) occ=1.000 0.4355266E-01 ( 1.185eV) occ=1.000 0.2105283E-01 ( 0.573eV) occ=1.000 -0.6538418E-01 ( -1.779eV) occ=1.000 -0.1221807E+00 ( -3.325eV) occ=1.000 -0.5283089E+00 ( -14.376eV) occ=1.000 -0.5529483E+00 ( -15.047eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9585441E-01 ( 2.608eV) occ=1.000 0.6520482E-01 ( 1.774eV) occ=1.000 0.4473238E-01 ( 1.217eV) occ=1.000 0.1787642E-01 ( 0.486eV) occ=1.000 -0.6465129E-01 ( -1.759eV) occ=1.000 -0.1222589E+00 ( -3.327eV) occ=1.000 -0.5278911E+00 ( -14.365eV) occ=1.000 -0.5536362E+00 ( -15.065eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9208853E-01 ( 2.506eV) occ=1.000 0.6590649E-01 ( 1.793eV) occ=1.000 0.4919187E-01 ( 1.339eV) occ=1.000 0.1665611E-01 ( 0.453eV) occ=1.000 -0.6939370E-01 ( -1.888eV) occ=1.000 -0.1184689E+00 ( -3.224eV) occ=1.000 -0.5291169E+00 ( -14.398eV) occ=1.000 -0.5523065E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5494818E-01 ( 1.495eV) occ=1.000 0.4324459E-01 ( 1.177eV) occ=1.000 0.4072149E-01 ( 1.108eV) occ=1.000 0.1464137E-02 ( 0.040eV) occ=1.000 -0.8944298E-01 ( -2.434eV) occ=1.000 -0.9263534E-01 ( -2.521eV) occ=1.000 -0.5335797E+00 ( -14.520eV) occ=1.000 -0.5349410E+00 ( -14.557eV) occ=1.000 Total BAND energy : -0.3439075448E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260275E+01 main loop : 0.145445E+01 epilogue : 0.385521E+00 total : 0.444272E+01 cputime/step: 0.303010E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.172905E+00 0.360218E-02 dot products : 0.359401E+00 0.748752E-02 geodesic : 0.141213E+00 0.294193E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.246655E+00 0.513865E-02 local pseudopotentials : 0.123978E-03 0.258287E-05 non-local pseudopotentials : 0.793321E-01 0.165275E-02 hartree potentials : 0.367999E-02 0.766665E-04 ion-ion interaction : 0.537443E-02 0.111967E-03 structure factors : 0.320648E-02 0.668018E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.166026E+00 0.345888E-02 queue fft : 0.813786E+00 0.169539E-01 queue fft (serial) : 0.192742E+00 0.401546E-02 queue fft (message passing): 0.605411E+00 0.126127E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:07 2012 <<< Line search: step= 0.90 grad=-2.3D-05 hess= 1.8D-05 energy= -34.390754 mode=downhill new step= 0.63 predicted energy= -34.390756 -------- Step 32 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66114500 1.52988582 0.00011641 2 O 8.0000 0.87857229 1.55298710 1.04025219 3 O 8.0000 1.78880462 -0.02985985 3.47750419 4 H 1.0000 0.88157831 1.53686200 1.98362387 5 H 1.0000 1.77685382 -0.02025993 2.53427443 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.661 -1.549 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.004 -0.007 4.518 > a= 3.079 b= 3.079 c= 4.518 alpha= 90.095 beta= 89.905 gamma= 120.204 omega= 37.0 reciprocal lattice vectors in a.u. b1=< 1.249 0.000 -0.001 > b2=< 0.629 1.080 0.001 > b3=< 0.000 0.000 0.736 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:07 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4331 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4331 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4331 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.029 -2.927 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.008 -0.014 8.538 > reciprocal: b1=< 1.249 0.000 -0.001 > b2=< 0.629 1.080 0.001 > b3=< 0.000 0.000 0.736 > lattice: a= 5.819 b= 5.819 c= 8.538 alpha= 90.095 beta= 89.905 gamma= 120.204 volume : 249.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.63811132 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.184> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.184> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4238 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:10 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439075877E+02 -0.32935E-06 0.31097E-04 20 -0.3439075919E+02 -0.84393E-07 0.13575E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:11 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439075919E+02 ( -0.68782E+01/ion) total orbital energy: -0.2097837643E+01 ( -0.26223E+00/electron) hartree energy : 0.1093082068E+02 ( 0.13664E+01/electron) exc-corr energy : -0.8633103183E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2366759301E+02 ( -0.47335E+01/ion) K.S. kinetic energy : 0.2431171765E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1163786913E+02 ( -0.14547E+01/electron) K.S. V_nl energy : -0.1961893577E+01 ( -0.24524E+00/electron) K.S. V_Hart energy : 0.2186164137E+02 ( 0.27327E+01/electron) K.S. V_xc energy : -0.1093859534E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1100998587E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5453508E-01 ( 1.484eV) occ=1.000 0.4279738E-01 ( 1.165eV) occ=1.000 0.4034806E-01 ( 1.098eV) occ=1.000 0.1109460E-02 ( 0.030eV) occ=1.000 -0.8981905E-01 ( -2.444eV) occ=1.000 -0.9295107E-01 ( -2.529eV) occ=1.000 -0.5340089E+00 ( -14.531eV) occ=1.000 -0.5353329E+00 ( -14.567eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.184> orbital energies: 0.9371104E-01 ( 2.550eV) occ=1.000 0.6374832E-01 ( 1.735eV) occ=1.000 0.4316170E-01 ( 1.174eV) occ=1.000 0.2061071E-01 ( 0.561eV) occ=1.000 -0.6576387E-01 ( -1.790eV) occ=1.000 -0.1224959E+00 ( -3.333eV) occ=1.000 -0.5287638E+00 ( -14.389eV) occ=1.000 -0.5532773E+00 ( -15.056eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9347919E-01 ( 2.544eV) occ=1.000 0.6630613E-01 ( 1.804eV) occ=1.000 0.4851377E-01 ( 1.320eV) occ=1.000 0.1314646E-01 ( 0.358eV) occ=1.000 -0.6674640E-01 ( -1.816eV) occ=1.000 -0.1199969E+00 ( -3.265eV) occ=1.000 -0.5292457E+00 ( -14.402eV) occ=1.000 -0.5532401E+00 ( -15.055eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9162989E-01 ( 2.493eV) occ=1.000 0.6545432E-01 ( 1.781eV) occ=1.000 0.4873700E-01 ( 1.326eV) occ=1.000 0.1629438E-01 ( 0.443eV) occ=1.000 -0.6976318E-01 ( -1.898eV) occ=1.000 -0.1188064E+00 ( -3.233eV) occ=1.000 -0.5295714E+00 ( -14.410eV) occ=1.000 -0.5526344E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1047533E+00 ( 2.851eV) occ=1.000 0.1021729E+00 ( 2.780eV) occ=1.000 0.8152439E-01 ( 2.218eV) occ=1.000 0.8131575E-01 ( 2.213eV) occ=1.000 -0.4180592E-01 ( -1.138eV) occ=1.000 -0.1437740E+00 ( -3.912eV) occ=1.000 -0.5325380E+00 ( -14.491eV) occ=1.000 -0.5740157E+00 ( -15.620eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.184> orbital energies: 0.9370723E-01 ( 2.550eV) occ=1.000 0.6374671E-01 ( 1.735eV) occ=1.000 0.4315387E-01 ( 1.174eV) occ=1.000 0.2062163E-01 ( 0.561eV) occ=1.000 -0.6575914E-01 ( -1.789eV) occ=1.000 -0.1225003E+00 ( -3.333eV) occ=1.000 -0.5287643E+00 ( -14.389eV) occ=1.000 -0.5532765E+00 ( -15.056eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9535058E-01 ( 2.595eV) occ=1.000 0.6474218E-01 ( 1.762eV) occ=1.000 0.4429716E-01 ( 1.205eV) occ=1.000 0.1750994E-01 ( 0.476eV) occ=1.000 -0.6503119E-01 ( -1.770eV) occ=1.000 -0.1225813E+00 ( -3.336eV) occ=1.000 -0.5283603E+00 ( -14.378eV) occ=1.000 -0.5539437E+00 ( -15.074eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9163393E-01 ( 2.494eV) occ=1.000 0.6545540E-01 ( 1.781eV) occ=1.000 0.4873541E-01 ( 1.326eV) occ=1.000 0.1628627E-01 ( 0.443eV) occ=1.000 -0.6974938E-01 ( -1.898eV) occ=1.000 -0.1188140E+00 ( -3.233eV) occ=1.000 -0.5295704E+00 ( -14.410eV) occ=1.000 -0.5526356E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5453506E-01 ( 1.484eV) occ=1.000 0.4280092E-01 ( 1.165eV) occ=1.000 0.4034458E-01 ( 1.098eV) occ=1.000 0.1109434E-02 ( 0.030eV) occ=1.000 -0.8982398E-01 ( -2.444eV) occ=1.000 -0.9294618E-01 ( -2.529eV) occ=1.000 -0.5340092E+00 ( -14.531eV) occ=1.000 -0.5353325E+00 ( -14.567eV) occ=1.000 Total BAND energy : -0.3439075919E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00000 0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00009 0.00004 -0.00008 ) 2 O ( 0.00042 -0.00087 -0.00110 ) 3 O ( -0.00055 0.00080 0.00123 ) 4 H ( 0.00005 -0.00005 0.00141 ) 5 H ( -0.00003 0.00009 -0.00159 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.302286E-02 |F|/nion = 0.604573E-03 max|Fatom|= 0.159539E-02 ( 0.082eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4331 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4331 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4331 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00014 -0.00015 -0.00034 ) ( -0.00010 -0.00008 0.00059 ) ( -0.00057 0.00057 -0.00001 ) =================================================== |S| = 0.10821E-02 pressure = -.772E-04 au = -.227E-01 Mbar = -.227E+01 GPa = -.224E+05 atm dE/da = -0.00007 dE/db = -0.00008 dE/dc = -0.00002 dE/dalpha = -0.00332 dE/dbeta = 0.00334 dE/dgamma = 0.00090 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259934E+01 main loop : 0.360667E+01 epilogue : 0.400451E+00 total : 0.660646E+01 cputime/step: 0.120222E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.116639E+00 0.388796E-02 dot products : 0.675817E+00 0.225272E-01 geodesic : 0.901034E-01 0.300345E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.158293E+00 0.527643E-02 local pseudopotentials : 0.152659E-02 0.508865E-04 non-local pseudopotentials : 0.752764E-01 0.250921E-02 hartree potentials : 0.236678E-02 0.788927E-04 ion-ion interaction : 0.190790E-01 0.635966E-03 structure factors : 0.280854E-02 0.936180E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.111764E+00 0.372548E-02 queue fft : 0.508164E+00 0.169388E-01 queue fft (serial) : 0.120744E+00 0.402480E-02 queue fft (message passing): 0.377579E+00 0.125860E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:14 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 32 -34.39075919 -1.1D-05 0.01360 0.00555 0.00337 0.01322 400.5 Forcing step in negative mode 1 eval=-1.5D-02 grad= 2.2D-06 step=-9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4327 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4327 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4327 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.236521E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.030 -2.928 0.000 > a2=< 0.000 5.820 0.000 > a3=< 0.009 -0.016 8.528 > reciprocal: b1=< 1.249 0.000 -0.001 > b2=< 0.628 1.080 0.001 > b3=< 0.000 0.000 0.737 > lattice: a= 5.820 b= 5.820 c= 8.528 alpha= 90.110 beta= 89.890 gamma= 120.201 volume : 249.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.63895245 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4236 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:17 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439076165E+02 -0.14176E-06 0.57121E-05 20 -0.3439076174E+02 -0.97096E-07 0.85769E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:17 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439076174E+02 ( -0.68782E+01/ion) total orbital energy: -0.2094504110E+01 ( -0.26181E+00/electron) hartree energy : 0.1092716492E+02 ( 0.13659E+01/electron) exc-corr energy : -0.8633593902E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2367474340E+02 ( -0.47349E+01/ion) K.S. kinetic energy : 0.2431337251E+02 ( 0.30392E+01/electron) K.S. V_l energy : -0.1163463094E+02 ( -0.14543E+01/electron) K.S. V_nl energy : -0.1962049816E+01 ( -0.24526E+00/electron) K.S. V_Hart energy : 0.2185432984E+02 ( 0.27318E+01/electron) K.S. V_xc energy : -0.1093924459E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1102930293E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5482910E-01 ( 1.492eV) occ=1.000 0.4310520E-01 ( 1.173eV) occ=1.000 0.4062199E-01 ( 1.105eV) occ=1.000 0.1224470E-02 ( 0.033eV) occ=1.000 -0.8962752E-01 ( -2.439eV) occ=1.000 -0.9277121E-01 ( -2.524eV) occ=1.000 -0.5338310E+00 ( -14.526eV) occ=1.000 -0.5351811E+00 ( -14.563eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.185> orbital energies: 0.9394667E-01 ( 2.556eV) occ=1.000 0.6385270E-01 ( 1.738eV) occ=1.000 0.4347475E-01 ( 1.183eV) occ=1.000 0.2084114E-01 ( 0.567eV) occ=1.000 -0.6553196E-01 ( -1.783eV) occ=1.000 -0.1222884E+00 ( -3.328eV) occ=1.000 -0.5285462E+00 ( -14.383eV) occ=1.000 -0.5531501E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9369058E-01 ( 2.549eV) occ=1.000 0.6638976E-01 ( 1.807eV) occ=1.000 0.4885212E-01 ( 1.329eV) occ=1.000 0.1334901E-01 ( 0.363eV) occ=1.000 -0.6648889E-01 ( -1.809eV) occ=1.000 -0.1197677E+00 ( -3.259eV) occ=1.000 -0.5290220E+00 ( -14.396eV) occ=1.000 -0.5531152E+00 ( -15.051eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9185103E-01 ( 2.499eV) occ=1.000 0.6556550E-01 ( 1.784eV) occ=1.000 0.4906676E-01 ( 1.335eV) occ=1.000 0.1652324E-01 ( 0.450eV) occ=1.000 -0.6954018E-01 ( -1.892eV) occ=1.000 -0.1185972E+00 ( -3.227eV) occ=1.000 -0.5293453E+00 ( -14.404eV) occ=1.000 -0.5525144E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1049356E+00 ( 2.855eV) occ=1.000 0.1023704E+00 ( 2.786eV) occ=1.000 0.8162112E-01 ( 2.221eV) occ=1.000 0.8143808E-01 ( 2.216eV) occ=1.000 -0.4144983E-01 ( -1.128eV) occ=1.000 -0.1434983E+00 ( -3.905eV) occ=1.000 -0.5322627E+00 ( -14.484eV) occ=1.000 -0.5739125E+00 ( -15.617eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9394183E-01 ( 2.556eV) occ=1.000 0.6384955E-01 ( 1.737eV) occ=1.000 0.4346684E-01 ( 1.183eV) occ=1.000 0.2085257E-01 ( 0.567eV) occ=1.000 -0.6552734E-01 ( -1.783eV) occ=1.000 -0.1222922E+00 ( -3.328eV) occ=1.000 -0.5285467E+00 ( -14.383eV) occ=1.000 -0.5531489E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9556187E-01 ( 2.600eV) occ=1.000 0.6482620E-01 ( 1.764eV) occ=1.000 0.4463723E-01 ( 1.215eV) occ=1.000 0.1774112E-01 ( 0.483eV) occ=1.000 -0.6478848E-01 ( -1.763eV) occ=1.000 -0.1223794E+00 ( -3.330eV) occ=1.000 -0.5281158E+00 ( -14.371eV) occ=1.000 -0.5538359E+00 ( -15.071eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9185614E-01 ( 2.500eV) occ=1.000 0.6556807E-01 ( 1.784eV) occ=1.000 0.4906516E-01 ( 1.335eV) occ=1.000 0.1651451E-01 ( 0.449eV) occ=1.000 -0.6952649E-01 ( -1.892eV) occ=1.000 -0.1186051E+00 ( -3.227eV) occ=1.000 -0.5293445E+00 ( -14.404eV) occ=1.000 -0.5525160E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5482909E-01 ( 1.492eV) occ=1.000 0.4310879E-01 ( 1.173eV) occ=1.000 0.4061848E-01 ( 1.105eV) occ=1.000 0.1224435E-02 ( 0.033eV) occ=1.000 -0.8963225E-01 ( -2.439eV) occ=1.000 -0.9276652E-01 ( -2.524eV) occ=1.000 -0.5338314E+00 ( -14.526eV) occ=1.000 -0.5351808E+00 ( -14.563eV) occ=1.000 Total BAND energy : -0.3439076174E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258771E+01 main loop : 0.790299E+00 epilogue : 0.382342E+00 total : 0.376035E+01 cputime/step: 0.303961E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.941735E-01 0.362206E-02 dot products : 0.282645E+00 0.108710E-01 geodesic : 0.733364E-01 0.282063E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133457E+00 0.513298E-02 local pseudopotentials : 0.124931E-03 0.480505E-05 non-local pseudopotentials : 0.435956E-01 0.167675E-02 hartree potentials : 0.200319E-02 0.770459E-04 ion-ion interaction : 0.360298E-02 0.138576E-03 structure factors : 0.271153E-02 0.104290E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.915542E-01 0.352131E-02 queue fft : 0.440864E+00 0.169563E-01 queue fft (serial) : 0.104729E+00 0.402804E-02 queue fft (message passing): 0.327662E+00 0.126024E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:18 2012 <<< Line search: step= 0.90 grad=-7.1D-06 hess= 4.7D-06 energy= -34.390762 mode=downhill new step= 0.75 predicted energy= -34.390762 -------- Step 33 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66153966 1.53021450 0.00011337 2 O 8.0000 0.87875559 1.55311044 1.03942095 3 O 8.0000 1.78955874 -0.03063210 3.47403330 4 H 1.0000 0.88185896 1.53675376 1.98261654 5 H 1.0000 1.77744470 -0.02082317 2.53095463 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.662 -1.549 0.000 > a2=< 0.000 3.080 0.000 > a3=< 0.005 -0.008 4.514 > a= 3.080 b= 3.080 c= 4.514 alpha= 90.107 beta= 89.892 gamma= 120.202 omega= 37.0 reciprocal lattice vectors in a.u. b1=< 1.249 0.000 -0.001 > b2=< 0.628 1.080 0.001 > b3=< 0.000 0.000 0.737 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:18 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4328 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4328 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4328 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.030 -2.928 0.000 > a2=< 0.000 5.820 0.000 > a3=< 0.009 -0.016 8.529 > reciprocal: b1=< 1.249 0.000 -0.001 > b2=< 0.628 1.080 0.001 > b3=< 0.000 0.000 0.737 > lattice: a= 5.820 b= 5.820 c= 8.529 alpha= 90.107 beta= 89.892 gamma= 120.202 volume : 249.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.63881596 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4236 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:20 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439076121E+02 -0.34780E-08 0.16439E-06 20 -0.3439076121E+02 -0.25401E-08 0.19710E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:21 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439076121E+02 ( -0.68782E+01/ion) total orbital energy: -0.2094882794E+01 ( -0.26186E+00/electron) hartree energy : 0.1092793242E+02 ( 0.13660E+01/electron) exc-corr energy : -0.8633547968E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2367358202E+02 ( -0.47347E+01/ion) K.S. kinetic energy : 0.2431323234E+02 ( 0.30392E+01/electron) K.S. V_l energy : -0.1163526259E+02 ( -0.14544E+01/electron) K.S. V_nl energy : -0.1962070708E+01 ( -0.24526E+00/electron) K.S. V_Hart energy : 0.2185586483E+02 ( 0.27320E+01/electron) K.S. V_xc energy : -0.1093918399E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1102548776E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5479243E-01 ( 1.491eV) occ=1.000 0.4306641E-01 ( 1.172eV) occ=1.000 0.4058866E-01 ( 1.104eV) occ=1.000 0.1215505E-02 ( 0.033eV) occ=1.000 -0.8965046E-01 ( -2.440eV) occ=1.000 -0.9279233E-01 ( -2.525eV) occ=1.000 -0.5338502E+00 ( -14.527eV) occ=1.000 -0.5351962E+00 ( -14.564eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.185> orbital energies: 0.9392112E-01 ( 2.556eV) occ=1.000 0.6384774E-01 ( 1.737eV) occ=1.000 0.4343469E-01 ( 1.182eV) occ=1.000 0.2081436E-01 ( 0.566eV) occ=1.000 -0.6556137E-01 ( -1.784eV) occ=1.000 -0.1223145E+00 ( -3.328eV) occ=1.000 -0.5285714E+00 ( -14.383eV) occ=1.000 -0.5531619E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9366893E-01 ( 2.549eV) occ=1.000 0.6638831E-01 ( 1.807eV) occ=1.000 0.4880896E-01 ( 1.328eV) occ=1.000 0.1332588E-01 ( 0.363eV) occ=1.000 -0.6652167E-01 ( -1.810eV) occ=1.000 -0.1197963E+00 ( -3.260eV) occ=1.000 -0.5290482E+00 ( -14.396eV) occ=1.000 -0.5531265E+00 ( -15.051eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9182769E-01 ( 2.499eV) occ=1.000 0.6555955E-01 ( 1.784eV) occ=1.000 0.4902472E-01 ( 1.334eV) occ=1.000 0.1649593E-01 ( 0.449eV) occ=1.000 -0.6956790E-01 ( -1.893eV) occ=1.000 -0.1186236E+00 ( -3.228eV) occ=1.000 -0.5293719E+00 ( -14.405eV) occ=1.000 -0.5525250E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1049189E+00 ( 2.855eV) occ=1.000 0.1023512E+00 ( 2.785eV) occ=1.000 0.8161807E-01 ( 2.221eV) occ=1.000 0.8143095E-01 ( 2.216eV) occ=1.000 -0.4149887E-01 ( -1.129eV) occ=1.000 -0.1435359E+00 ( -3.906eV) occ=1.000 -0.5322972E+00 ( -14.485eV) occ=1.000 -0.5739209E+00 ( -15.617eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9391644E-01 ( 2.556eV) occ=1.000 0.6384484E-01 ( 1.737eV) occ=1.000 0.4342679E-01 ( 1.182eV) occ=1.000 0.2082569E-01 ( 0.567eV) occ=1.000 -0.6555673E-01 ( -1.784eV) occ=1.000 -0.1223184E+00 ( -3.328eV) occ=1.000 -0.5285719E+00 ( -14.383eV) occ=1.000 -0.5531606E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9554029E-01 ( 2.600eV) occ=1.000 0.6482455E-01 ( 1.764eV) occ=1.000 0.4459280E-01 ( 1.213eV) occ=1.000 0.1771418E-01 ( 0.482eV) occ=1.000 -0.6481947E-01 ( -1.764eV) occ=1.000 -0.1224046E+00 ( -3.331eV) occ=1.000 -0.5281453E+00 ( -14.372eV) occ=1.000 -0.5538446E+00 ( -15.071eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9183262E-01 ( 2.499eV) occ=1.000 0.6556188E-01 ( 1.784eV) occ=1.000 0.4902312E-01 ( 1.334eV) occ=1.000 0.1648731E-01 ( 0.449eV) occ=1.000 -0.6955420E-01 ( -1.893eV) occ=1.000 -0.1186314E+00 ( -3.228eV) occ=1.000 -0.5293710E+00 ( -14.405eV) occ=1.000 -0.5525265E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5479241E-01 ( 1.491eV) occ=1.000 0.4306999E-01 ( 1.172eV) occ=1.000 0.4058515E-01 ( 1.104eV) occ=1.000 0.1215471E-02 ( 0.033eV) occ=1.000 -0.8965522E-01 ( -2.440eV) occ=1.000 -0.9278761E-01 ( -2.525eV) occ=1.000 -0.5338505E+00 ( -14.527eV) occ=1.000 -0.5351959E+00 ( -14.564eV) occ=1.000 Total BAND energy : -0.3439076121E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00000 0.00002) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00009 0.00004 -0.00006 ) 2 O ( 0.00049 -0.00099 -0.00104 ) 3 O ( -0.00062 0.00092 0.00115 ) 4 H ( 0.00005 -0.00005 0.00152 ) 5 H ( -0.00003 0.00010 -0.00167 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.316097E-02 |F|/nion = 0.632195E-03 max|Fatom|= 0.167376E-02 ( 0.086eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4328 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4328 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4328 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00014 -0.00015 -0.00033 ) ( -0.00008 -0.00008 0.00058 ) ( -0.00056 0.00056 -0.00023 ) =================================================== |S| = 0.10867E-02 pressure = -.153E-03 au = -.449E-01 Mbar = -.449E+01 GPa = -.443E+05 atm dE/da = -0.00008 dE/db = -0.00008 dE/dc = -0.00023 dE/dalpha = -0.00326 dE/dbeta = 0.00328 dE/dgamma = 0.00085 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258417E+01 main loop : 0.350582E+01 epilogue : 0.384844E+00 total : 0.647483E+01 cputime/step: 0.134839E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.102056E+00 0.392524E-02 dot products : 0.653002E+00 0.251155E-01 geodesic : 0.731153E-01 0.281213E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137496E+00 0.528832E-02 local pseudopotentials : 0.151587E-02 0.583025E-04 non-local pseudopotentials : 0.685613E-01 0.263697E-02 hartree potentials : 0.203347E-02 0.782105E-04 ion-ion interaction : 0.190599E-01 0.733073E-03 structure factors : 0.259206E-02 0.996945E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.986304E-01 0.379348E-02 queue fft : 0.440600E+00 0.169461E-01 queue fft (serial) : 0.105001E+00 0.403849E-02 queue fft (message passing): 0.327051E+00 0.125789E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:24 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 33 -34.39076121 -2.0D-06 0.01425 0.00575 0.00180 0.00815 410.8 Forcing step in negative mode 1 eval=-1.3D-02 grad=-1.1D-04 step= 9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:24 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4317 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4317 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4317 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.378125E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.238436E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.238383E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.378121E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.045 -2.933 0.000 > a2=< 0.000 5.836 0.000 > a3=< 0.012 -0.020 8.528 > reciprocal: b1=< 1.245 0.000 -0.002 > b2=< 0.626 1.077 0.002 > b3=< 0.000 0.000 0.737 > lattice: a= 5.836 b= 5.836 c= 8.528 alpha= 90.137 beta= 89.863 gamma= 120.170 volume : 251.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.64077351 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.359 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.359 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.359 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.359 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.359 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.359 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4236 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:27 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439073623E+02 -0.59443E-05 0.62368E-03 20 -0.3439074998E+02 -0.21611E-06 0.57088E-06 30 -0.3439075034E+02 -0.87548E-07 0.26031E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439075034E+02 ( -0.68782E+01/ion) total orbital energy: -0.2114386555E+01 ( -0.26430E+00/electron) hartree energy : 0.1095861736E+02 ( 0.13698E+01/electron) exc-corr energy : -0.8628398005E+01 ( -0.10785E+01/electron) ion-ion energy : -0.2362190428E+02 ( -0.47244E+01/ion) K.S. kinetic energy : 0.2429231175E+02 ( 0.30365E+01/electron) K.S. V_l energy : -0.1166004750E+02 ( -0.14575E+01/electron) K.S. V_nl energy : -0.1955969872E+01 ( -0.24450E+00/electron) K.S. V_Hart energy : 0.2191723471E+02 ( 0.27397E+01/electron) K.S. V_xc energy : -0.1093255585E+02 ( -0.13666E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1083198065E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.359 0.184> orbital energies: 0.5359876E-01 ( 1.459eV) occ=1.000 0.4175016E-01 ( 1.136eV) occ=1.000 0.3960889E-01 ( 1.078eV) occ=1.000 -0.2386727E-03 ( -0.006eV) occ=1.000 -0.9084167E-01 ( -2.472eV) occ=1.000 -0.9355835E-01 ( -2.546eV) occ=1.000 -0.5349831E+00 ( -14.558eV) occ=1.000 -0.5362110E+00 ( -14.591eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.359 0.185> orbital energies: 0.9225964E-01 ( 2.511eV) occ=1.000 0.6190943E-01 ( 1.685eV) occ=1.000 0.4246159E-01 ( 1.155eV) occ=1.000 0.1931530E-01 ( 0.526eV) occ=1.000 -0.6658350E-01 ( -1.812eV) occ=1.000 -0.1230338E+00 ( -3.348eV) occ=1.000 -0.5296946E+00 ( -14.414eV) occ=1.000 -0.5539611E+00 ( -15.074eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.359 0.185> orbital energies: 0.9175971E-01 ( 2.497eV) occ=1.000 0.6425044E-01 ( 1.748eV) occ=1.000 0.4763604E-01 ( 1.296eV) occ=1.000 0.1253084E-01 ( 0.341eV) occ=1.000 -0.6786779E-01 ( -1.847eV) occ=1.000 -0.1204103E+00 ( -3.277eV) occ=1.000 -0.5301972E+00 ( -14.428eV) occ=1.000 -0.5538533E+00 ( -15.071eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.184> orbital energies: 0.9020321E-01 ( 2.455eV) occ=1.000 0.6358582E-01 ( 1.730eV) occ=1.000 0.4775937E-01 ( 1.300eV) occ=1.000 0.1531569E-01 ( 0.417eV) occ=1.000 -0.7044279E-01 ( -1.917eV) occ=1.000 -0.1195115E+00 ( -3.252eV) occ=1.000 -0.5304486E+00 ( -14.434eV) occ=1.000 -0.5533581E+00 ( -15.058eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1027647E+00 ( 2.796eV) occ=1.000 0.1006030E+00 ( 2.738eV) occ=1.000 0.7945365E-01 ( 2.162eV) occ=1.000 0.7934599E-01 ( 2.159eV) occ=1.000 -0.4239794E-01 ( -1.154eV) occ=1.000 -0.1440646E+00 ( -3.920eV) occ=1.000 -0.5332583E+00 ( -14.511eV) occ=1.000 -0.5744120E+00 ( -15.631eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.185> orbital energies: 0.9224897E-01 ( 2.510eV) occ=1.000 0.6189878E-01 ( 1.684eV) occ=1.000 0.4245284E-01 ( 1.155eV) occ=1.000 0.1933219E-01 ( 0.526eV) occ=1.000 -0.6657966E-01 ( -1.812eV) occ=1.000 -0.1230356E+00 ( -3.348eV) occ=1.000 -0.5296949E+00 ( -14.414eV) occ=1.000 -0.5539577E+00 ( -15.074eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.359 0.183> orbital energies: 0.9358917E-01 ( 2.547eV) occ=1.000 0.6272368E-01 ( 1.707eV) occ=1.000 0.4346525E-01 ( 1.183eV) occ=1.000 0.1667916E-01 ( 0.454eV) occ=1.000 -0.6580825E-01 ( -1.791eV) occ=1.000 -0.1232125E+00 ( -3.353eV) occ=1.000 -0.5292494E+00 ( -14.402eV) occ=1.000 -0.5546109E+00 ( -15.092eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.359 -0.184> orbital energies: 0.9021422E-01 ( 2.455eV) occ=1.000 0.6359576E-01 ( 1.731eV) occ=1.000 0.4775721E-01 ( 1.300eV) occ=1.000 0.1530146E-01 ( 0.416eV) occ=1.000 -0.7042642E-01 ( -1.916eV) occ=1.000 -0.1195221E+00 ( -3.252eV) occ=1.000 -0.5304483E+00 ( -14.434eV) occ=1.000 -0.5533614E+00 ( -15.058eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.359 -0.184> orbital energies: 0.5359875E-01 ( 1.459eV) occ=1.000 0.4175387E-01 ( 1.136eV) occ=1.000 0.3960523E-01 ( 1.078eV) occ=1.000 -0.2387211E-03 ( -0.006eV) occ=1.000 -0.9084672E-01 ( -2.472eV) occ=1.000 -0.9355332E-01 ( -2.546eV) occ=1.000 -0.5349837E+00 ( -14.558eV) occ=1.000 -0.5362104E+00 ( -14.591eV) occ=1.000 Total BAND energy : -0.3439075034E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259889E+01 main loop : 0.157328E+01 epilogue : 0.426112E+00 total : 0.459829E+01 cputime/step: 0.302555E-01 ( 52 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.185944E+00 0.357585E-02 dot products : 0.394483E+00 0.758622E-02 geodesic : 0.154259E+00 0.296653E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.266317E+00 0.512147E-02 local pseudopotentials : 0.124931E-03 0.240253E-05 non-local pseudopotentials : 0.855577E-01 0.164534E-02 hartree potentials : 0.394320E-02 0.758309E-04 ion-ion interaction : 0.541091E-02 0.104056E-03 structure factors : 0.342488E-02 0.658630E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.179115E+00 0.344452E-02 queue fft : 0.878449E+00 0.168933E-01 queue fft (serial) : 0.208216E+00 0.400416E-02 queue fft (message passing): 0.653509E+00 0.125675E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:29 2012 <<< Line search: step= 1.00 grad=-2.6D-05 hess= 3.7D-05 energy= -34.390750 mode=bracket new step= 0.35 predicted energy= -34.390766 -------- Step 34 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66444016 1.53226205 0.00007087 2 O 8.0000 0.88017822 1.55377761 1.03800234 3 O 8.0000 1.79134436 -0.03021844 3.47524330 4 H 1.0000 0.88304904 1.53815999 1.98203904 5 H 1.0000 1.77966619 -0.02087279 2.53122513 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.550 0.000 > a2=< 0.000 3.083 0.000 > a3=< 0.005 -0.009 4.513 > a= 3.083 b= 3.083 c= 4.513 alpha= 90.118 beta= 89.882 gamma= 120.191 omega= 37.1 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.001 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.737 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4324 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.142246E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.134977E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.135022E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.142212E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.929 0.000 > a2=< 0.000 5.825 0.000 > a3=< 0.010 -0.018 8.529 > reciprocal: b1=< 1.248 0.000 -0.001 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.737 > lattice: a= 5.825 b= 5.825 c= 8.529 alpha= 90.118 beta= 89.882 gamma= 120.191 volume : 250.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.63950618 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11501 waves 958 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4220 waves 351 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4236 waves 353 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4239 waves 353 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4240 waves 353 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4220 waves 351 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439076349E+02 -0.25402E-05 0.26367E-03 20 -0.3439076914E+02 -0.75622E-07 0.22084E-06 30 -0.3439076920E+02 -0.54369E-07 0.14560E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:33 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439076920E+02 ( -0.68782E+01/ion) total orbital energy: -0.2101707569E+01 ( -0.26271E+00/electron) hartree energy : 0.1093875674E+02 ( 0.13673E+01/electron) exc-corr energy : -0.8631750464E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2365542704E+02 ( -0.47311E+01/ion) K.S. kinetic energy : 0.2430599477E+02 ( 0.30382E+01/electron) K.S. V_l energy : -0.1164406754E+02 ( -0.14555E+01/electron) K.S. V_nl energy : -0.1960020114E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2187751348E+02 ( 0.27347E+01/electron) K.S. V_xc energy : -0.1093687262E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1095798306E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.184> orbital energies: 0.5437482E-01 ( 1.480eV) occ=1.000 0.4260356E-01 ( 1.159eV) occ=1.000 0.4024791E-01 ( 1.095eV) occ=1.000 0.7060430E-03 ( 0.019eV) occ=1.000 -0.9007209E-01 ( -2.451eV) occ=1.000 -0.9306335E-01 ( -2.532eV) occ=1.000 -0.5342457E+00 ( -14.538eV) occ=1.000 -0.5355495E+00 ( -14.573eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.185> orbital energies: 0.9334035E-01 ( 2.540eV) occ=1.000 0.6316963E-01 ( 1.719eV) occ=1.000 0.4309668E-01 ( 1.173eV) occ=1.000 0.2029016E-01 ( 0.552eV) occ=1.000 -0.6592142E-01 ( -1.794eV) occ=1.000 -0.1225689E+00 ( -3.335eV) occ=1.000 -0.5289633E+00 ( -14.394eV) occ=1.000 -0.5534390E+00 ( -15.060eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9300165E-01 ( 2.531eV) occ=1.000 0.6564057E-01 ( 1.786eV) occ=1.000 0.4839952E-01 ( 1.317eV) occ=1.000 0.1304950E-01 ( 0.355eV) occ=1.000 -0.6699556E-01 ( -1.823eV) occ=1.000 -0.1200138E+00 ( -3.266eV) occ=1.000 -0.5294491E+00 ( -14.407eV) occ=1.000 -0.5533780E+00 ( -15.058eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9125869E-01 ( 2.483eV) occ=1.000 0.6486891E-01 ( 1.765eV) occ=1.000 0.4858433E-01 ( 1.322eV) occ=1.000 0.1608392E-01 ( 0.438eV) occ=1.000 -0.6987683E-01 ( -1.901eV) occ=1.000 -0.1189376E+00 ( -3.236eV) occ=1.000 -0.5297475E+00 ( -14.415eV) occ=1.000 -0.5528140E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1041662E+00 ( 2.835eV) occ=1.000 0.1017398E+00 ( 2.769eV) occ=1.000 0.8086061E-01 ( 2.200eV) occ=1.000 0.8070125E-01 ( 2.196eV) occ=1.000 -0.4181481E-01 ( -1.138eV) occ=1.000 -0.1437237E+00 ( -3.911eV) occ=1.000 -0.5326320E+00 ( -14.494eV) occ=1.000 -0.5740892E+00 ( -15.622eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9333360E-01 ( 2.540eV) occ=1.000 0.6316403E-01 ( 1.719eV) occ=1.000 0.4308845E-01 ( 1.173eV) occ=1.000 0.2030342E-01 ( 0.552eV) occ=1.000 -0.6591705E-01 ( -1.794eV) occ=1.000 -0.1225720E+00 ( -3.335eV) occ=1.000 -0.5289637E+00 ( -14.394eV) occ=1.000 -0.5534370E+00 ( -15.060eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9485838E-01 ( 2.581eV) occ=1.000 0.6408975E-01 ( 1.744eV) occ=1.000 0.4419864E-01 ( 1.203eV) occ=1.000 0.1735259E-01 ( 0.472eV) occ=1.000 -0.6516662E-01 ( -1.773eV) occ=1.000 -0.1226903E+00 ( -3.339eV) occ=1.000 -0.5285305E+00 ( -14.382eV) occ=1.000 -0.5541099E+00 ( -15.078eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9126573E-01 ( 2.483eV) occ=1.000 0.6487390E-01 ( 1.765eV) occ=1.000 0.4858256E-01 ( 1.322eV) occ=1.000 0.1607336E-01 ( 0.437eV) occ=1.000 -0.6986220E-01 ( -1.901eV) occ=1.000 -0.1189464E+00 ( -3.237eV) occ=1.000 -0.5297468E+00 ( -14.415eV) occ=1.000 -0.5528162E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.184> orbital energies: 0.5437482E-01 ( 1.480eV) occ=1.000 0.4260716E-01 ( 1.159eV) occ=1.000 0.4024437E-01 ( 1.095eV) occ=1.000 0.7059983E-03 ( 0.019eV) occ=1.000 -0.9007687E-01 ( -2.451eV) occ=1.000 -0.9305860E-01 ( -2.532eV) occ=1.000 -0.5342461E+00 ( -14.538eV) occ=1.000 -0.5355491E+00 ( -14.573eV) occ=1.000 Total BAND energy : -0.3439076920E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00001 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00004 -0.00004 ) 2 O ( 0.00051 -0.00103 -0.00020 ) 3 O ( -0.00064 0.00097 0.00026 ) 4 H ( 0.00006 -0.00003 0.00091 ) 5 H ( -0.00001 0.00010 -0.00092 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.211610E-02 |F|/nion = 0.423220E-03 max|Fatom|= 0.118853E-02 ( 0.061eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4324 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4324 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4324 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00026 0.00005 -0.00030 ) ( -0.00009 0.00027 0.00052 ) ( -0.00051 0.00051 0.00004 ) =================================================== |S| = 0.10183E-02 pressure = 0.190E-03 au = 0.559E-01 Mbar = 0.559E+01 GPa = 0.552E+05 atm dE/da = 0.00027 dE/db = 0.00027 dE/dc = 0.00004 dE/dalpha = -0.00296 dE/dbeta = 0.00298 dE/dgamma = -0.00030 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257444E+01 main loop : 0.420522E+01 epilogue : 0.394311E+00 total : 0.717396E+01 cputime/step: 0.876087E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181762E+00 0.378672E-02 dot products : 0.730282E+00 0.152142E-01 geodesic : 0.140907E+00 0.293556E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.250065E+00 0.520969E-02 local pseudopotentials : 0.150037E-02 0.312577E-04 non-local pseudopotentials : 0.104502E+00 0.217712E-02 hartree potentials : 0.370359E-02 0.771582E-04 ion-ion interaction : 0.208769E-01 0.434935E-03 structure factors : 0.384232E-02 0.800484E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.172066E+00 0.358470E-02 queue fft : 0.811953E+00 0.169157E-01 queue fft (serial) : 0.192893E+00 0.401860E-02 queue fft (message passing): 0.603589E+00 0.125748E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:36 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 34 -34.39076920 -8.0D-06 0.00788 0.00368 0.00176 0.00570 422.6 Taking step in negative mode 1 eval=-1.4D-02 grad= 3.9D-04 step=-2.7D-02 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:36 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4319 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4319 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4319 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.393951E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.389384E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.410275E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.375030E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.432952E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.389418E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.500312E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.375018E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.393939E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.028 -2.926 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.013 -0.022 8.504 > reciprocal: b1=< 1.250 0.000 -0.002 > b2=< 0.629 1.080 0.002 > b3=< 0.000 0.000 0.739 > lattice: a= 5.818 b= 5.818 c= 8.504 alpha= 90.146 beta= 89.853 gamma= 120.198 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64054222 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.186> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:39 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439037727E+02 -0.10868E-05 0.99761E-04 20 -0.3439037934E+02 -0.70154E-07 0.77850E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:40 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439037934E+02 ( -0.68781E+01/ion) total orbital energy: -0.2077432727E+01 ( -0.25968E+00/electron) hartree energy : 0.1090654298E+02 ( 0.13633E+01/electron) exc-corr energy : -0.8634832109E+01 ( -0.10794E+01/electron) ion-ion energy : -0.2371244368E+02 ( -0.47425E+01/ion) K.S. kinetic energy : 0.2431576739E+02 ( 0.30395E+01/electron) K.S. V_l energy : -0.1161622174E+02 ( -0.14520E+01/electron) K.S. V_nl energy : -0.1960241222E+01 ( -0.24503E+00/electron) K.S. V_Hart energy : 0.2181308597E+02 ( 0.27266E+01/electron) K.S. V_xc energy : -0.1094087216E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1112138111E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.185> orbital energies: 0.5600733E-01 ( 1.524eV) occ=1.000 0.4422882E-01 ( 1.204eV) occ=1.000 0.4182283E-01 ( 1.138eV) occ=1.000 0.1896569E-02 ( 0.052eV) occ=1.000 -0.8870615E-01 ( -2.414eV) occ=1.000 -0.9172431E-01 ( -2.496eV) occ=1.000 -0.5326745E+00 ( -14.495eV) occ=1.000 -0.5340500E+00 ( -14.532eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.185> orbital energies: 0.9510347E-01 ( 2.588eV) occ=1.000 0.6464665E-01 ( 1.759eV) occ=1.000 0.4478155E-01 ( 1.219eV) occ=1.000 0.2174469E-01 ( 0.592eV) occ=1.000 -0.6438515E-01 ( -1.752eV) occ=1.000 -0.1212945E+00 ( -3.301eV) occ=1.000 -0.5272827E+00 ( -14.348eV) occ=1.000 -0.5521761E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.186> orbital energies: 0.9474994E-01 ( 2.578eV) occ=1.000 0.6713747E-01 ( 1.827eV) occ=1.000 0.5015488E-01 ( 1.365eV) occ=1.000 0.1439862E-01 ( 0.392eV) occ=1.000 -0.6541099E-01 ( -1.780eV) occ=1.000 -0.1187016E+00 ( -3.230eV) occ=1.000 -0.5277747E+00 ( -14.362eV) occ=1.000 -0.5521307E+00 ( -15.024eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.184> orbital energies: 0.9298401E-01 ( 2.530eV) occ=1.000 0.6635926E-01 ( 1.806eV) occ=1.000 0.5033052E-01 ( 1.370eV) occ=1.000 0.1747756E-01 ( 0.476eV) occ=1.000 -0.6832314E-01 ( -1.859eV) occ=1.000 -0.1176607E+00 ( -3.202eV) occ=1.000 -0.5280595E+00 ( -14.369eV) occ=1.000 -0.5515610E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059553E+00 ( 2.883eV) occ=1.000 0.1035267E+00 ( 2.817eV) occ=1.000 0.8242092E-01 ( 2.243eV) occ=1.000 0.8227110E-01 ( 2.239eV) occ=1.000 -0.3980855E-01 ( -1.083eV) occ=1.000 -0.1424138E+00 ( -3.875eV) occ=1.000 -0.5309234E+00 ( -14.447eV) occ=1.000 -0.5730987E+00 ( -15.595eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.185> orbital energies: 0.9509783E-01 ( 2.588eV) occ=1.000 0.6464240E-01 ( 1.759eV) occ=1.000 0.4477294E-01 ( 1.218eV) occ=1.000 0.2175771E-01 ( 0.592eV) occ=1.000 -0.6438040E-01 ( -1.752eV) occ=1.000 -0.1212984E+00 ( -3.301eV) occ=1.000 -0.5272835E+00 ( -14.348eV) occ=1.000 -0.5521743E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9662201E-01 ( 2.629eV) occ=1.000 0.6559348E-01 ( 1.785eV) occ=1.000 0.4592880E-01 ( 1.250eV) occ=1.000 0.1881525E-01 ( 0.512eV) occ=1.000 -0.6357787E-01 ( -1.730eV) occ=1.000 -0.1214488E+00 ( -3.305eV) occ=1.000 -0.5267975E+00 ( -14.335eV) occ=1.000 -0.5529057E+00 ( -15.045eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9299008E-01 ( 2.530eV) occ=1.000 0.6636269E-01 ( 1.806eV) occ=1.000 0.5032863E-01 ( 1.370eV) occ=1.000 0.1746695E-01 ( 0.475eV) occ=1.000 -0.6830740E-01 ( -1.859eV) occ=1.000 -0.1176694E+00 ( -3.202eV) occ=1.000 -0.5280587E+00 ( -14.369eV) occ=1.000 -0.5515628E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.185> orbital energies: 0.5600735E-01 ( 1.524eV) occ=1.000 0.4423248E-01 ( 1.204eV) occ=1.000 0.4181921E-01 ( 1.138eV) occ=1.000 0.1896533E-02 ( 0.052eV) occ=1.000 -0.8871151E-01 ( -2.414eV) occ=1.000 -0.9171899E-01 ( -2.496eV) occ=1.000 -0.5326748E+00 ( -14.495eV) occ=1.000 -0.5340497E+00 ( -14.532eV) occ=1.000 Total BAND energy : -0.3439037934E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259503E+01 main loop : 0.118419E+01 epilogue : 0.385323E+00 total : 0.416454E+01 cputime/step: 0.303638E-01 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.145178E+00 0.372252E-02 dot products : 0.317520E+00 0.814153E-02 geodesic : 0.110373E+00 0.283008E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.201257E+00 0.516045E-02 local pseudopotentials : 0.124216E-03 0.318503E-05 non-local pseudopotentials : 0.651510E-01 0.167054E-02 hartree potentials : 0.303602E-02 0.778467E-04 ion-ion interaction : 0.360394E-02 0.924086E-04 structure factors : 0.269126E-02 0.690068E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.135674E+00 0.347882E-02 queue fft : 0.664089E+00 0.170279E-01 queue fft (serial) : 0.156021E+00 0.400054E-02 queue fft (message passing): 0.495095E+00 0.126948E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:40 2012 <<< Line search: step= 1.00 grad=-1.9D-05 hess= 4.1D-04 energy= -34.390379 mode=bracket new step= 0.02 predicted energy= -34.390769 -------- Step 35 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66435296 1.53220631 0.00007115 2 O 8.0000 0.88015233 1.55371872 1.03795970 3 O 8.0000 1.79131110 -0.03026943 3.47497543 4 H 1.0000 0.88302674 1.53809234 1.98199250 5 H 1.0000 1.77962592 -0.02091445 2.53095944 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.550 0.000 > a2=< 0.000 3.083 0.000 > a3=< 0.005 -0.009 4.513 > a= 3.083 b= 3.083 c= 4.513 alpha= 90.118 beta= 89.881 gamma= 120.191 omega= 37.1 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.001 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.737 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:40 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4324 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.929 0.000 > a2=< 0.000 5.825 0.000 > a3=< 0.010 -0.018 8.528 > reciprocal: b1=< 1.248 0.000 -0.001 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.737 > lattice: a= 5.825 b= 5.825 c= 8.529 alpha= 90.118 beta= 89.881 gamma= 120.191 volume : 250.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.63953060 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:43 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036656E+02 -0.99951E-06 0.93272E-04 20 -0.3439036825E+02 -0.77746E-07 0.62367E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036825E+02 ( -0.68781E+01/ion) total orbital energy: -0.2101288352E+01 ( -0.26266E+00/electron) hartree energy : 0.1093741015E+02 ( 0.13672E+01/electron) exc-corr energy : -0.8631657542E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2365676995E+02 ( -0.47314E+01/ion) K.S. kinetic energy : 0.2430460062E+02 ( 0.30381E+01/electron) K.S. V_l energy : -0.1164289048E+02 ( -0.14554E+01/electron) K.S. V_nl energy : -0.1959106765E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2187482030E+02 ( 0.27344E+01/electron) K.S. V_xc energy : -0.1093675774E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1096061902E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.184> orbital energies: 0.5441536E-01 ( 1.481eV) occ=1.000 0.4264241E-01 ( 1.160eV) occ=1.000 0.4027876E-01 ( 1.096eV) occ=1.000 0.7220919E-03 ( 0.020eV) occ=1.000 -0.9003267E-01 ( -2.450eV) occ=1.000 -0.9302368E-01 ( -2.531eV) occ=1.000 -0.5342450E+00 ( -14.538eV) occ=1.000 -0.5355502E+00 ( -14.573eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.185> orbital energies: 0.9336477E-01 ( 2.541eV) occ=1.000 0.6321055E-01 ( 1.720eV) occ=1.000 0.4313431E-01 ( 1.174eV) occ=1.000 0.2031066E-01 ( 0.553eV) occ=1.000 -0.6587956E-01 ( -1.793eV) occ=1.000 -0.1225314E+00 ( -3.334eV) occ=1.000 -0.5289618E+00 ( -14.394eV) occ=1.000 -0.5534421E+00 ( -15.060eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9304768E-01 ( 2.532eV) occ=1.000 0.6565939E-01 ( 1.787eV) occ=1.000 0.4843650E-01 ( 1.318eV) occ=1.000 0.1307467E-01 ( 0.356eV) occ=1.000 -0.6693580E-01 ( -1.821eV) occ=1.000 -0.1199872E+00 ( -3.265eV) occ=1.000 -0.5294468E+00 ( -14.407eV) occ=1.000 -0.5533824E+00 ( -15.058eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9129656E-01 ( 2.484eV) occ=1.000 0.6488261E-01 ( 1.766eV) occ=1.000 0.4861779E-01 ( 1.323eV) occ=1.000 0.1611088E-01 ( 0.438eV) occ=1.000 -0.6982195E-01 ( -1.900eV) occ=1.000 -0.1189086E+00 ( -3.236eV) occ=1.000 -0.5297449E+00 ( -14.415eV) occ=1.000 -0.5528185E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1041989E+00 ( 2.835eV) occ=1.000 0.1017622E+00 ( 2.769eV) occ=1.000 0.8088031E-01 ( 2.201eV) occ=1.000 0.8071877E-01 ( 2.196eV) occ=1.000 -0.4172616E-01 ( -1.135eV) occ=1.000 -0.1436839E+00 ( -3.910eV) occ=1.000 -0.5326285E+00 ( -14.494eV) occ=1.000 -0.5740958E+00 ( -15.622eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9335803E-01 ( 2.540eV) occ=1.000 0.6320493E-01 ( 1.720eV) occ=1.000 0.4312609E-01 ( 1.174eV) occ=1.000 0.2032398E-01 ( 0.553eV) occ=1.000 -0.6587519E-01 ( -1.793eV) occ=1.000 -0.1225346E+00 ( -3.334eV) occ=1.000 -0.5289623E+00 ( -14.394eV) occ=1.000 -0.5534401E+00 ( -15.060eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9489330E-01 ( 2.582eV) occ=1.000 0.6413616E-01 ( 1.745eV) occ=1.000 0.4424631E-01 ( 1.204eV) occ=1.000 0.1737498E-01 ( 0.473eV) occ=1.000 -0.6511137E-01 ( -1.772eV) occ=1.000 -0.1226405E+00 ( -3.337eV) occ=1.000 -0.5285273E+00 ( -14.382eV) occ=1.000 -0.5541132E+00 ( -15.078eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9130359E-01 ( 2.485eV) occ=1.000 0.6488760E-01 ( 1.766eV) occ=1.000 0.4861597E-01 ( 1.323eV) occ=1.000 0.1610030E-01 ( 0.438eV) occ=1.000 -0.6980731E-01 ( -1.900eV) occ=1.000 -0.1189174E+00 ( -3.236eV) occ=1.000 -0.5297442E+00 ( -14.415eV) occ=1.000 -0.5528207E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.184> orbital energies: 0.5441535E-01 ( 1.481eV) occ=1.000 0.4264603E-01 ( 1.160eV) occ=1.000 0.4027519E-01 ( 1.096eV) occ=1.000 0.7220597E-03 ( 0.020eV) occ=1.000 -0.9003745E-01 ( -2.450eV) occ=1.000 -0.9301893E-01 ( -2.531eV) occ=1.000 -0.5342454E+00 ( -14.538eV) occ=1.000 -0.5355498E+00 ( -14.573eV) occ=1.000 Total BAND energy : -0.3439036825E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00009 0.00004 -0.00005 ) 2 O ( 0.00044 -0.00091 -0.00025 ) 3 O ( -0.00058 0.00084 0.00032 ) 4 H ( 0.00007 -0.00003 0.00095 ) 5 H ( -0.00001 0.00010 -0.00098 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.203226E-02 |F|/nion = 0.406451E-03 max|Fatom|= 0.106999E-02 ( 0.055eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4324 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4324 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4324 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00030 0.00010 -0.00032 ) ( -0.00007 0.00030 0.00055 ) ( -0.00053 0.00053 0.00018 ) =================================================== |S| = 0.10923E-02 pressure = 0.262E-03 au = 0.772E-01 Mbar = 0.772E+01 GPa = 0.762E+05 atm dE/da = 0.00030 dE/db = 0.00030 dE/dc = 0.00018 dE/dalpha = -0.00309 dE/dbeta = 0.00311 dE/dgamma = -0.00055 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261219E+01 main loop : 0.397222E+01 epilogue : 0.387007E+00 total : 0.697141E+01 cputime/step: 0.110339E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.142680E+00 0.396335E-02 dot products : 0.705117E+00 0.195866E-01 geodesic : 0.103102E+00 0.286395E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.190003E+00 0.527785E-02 local pseudopotentials : 0.152111E-02 0.422531E-04 non-local pseudopotentials : 0.858614E-01 0.238504E-02 hartree potentials : 0.284624E-02 0.790622E-04 ion-ion interaction : 0.190868E-01 0.530190E-03 structure factors : 0.316975E-02 0.880485E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.133109E+00 0.369748E-02 queue fft : 0.614202E+00 0.170612E-01 queue fft (serial) : 0.144089E+00 0.400247E-02 queue fft (message passing): 0.458130E+00 0.127258E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:47 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 35 -34.39036825 4.0D-04 0.00838 0.00361 0.00014 0.00059 433.7 ok ok Forcing step in negative mode 1 eval=-1.6D+00 grad=-8.4D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:47 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4326 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4326 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4326 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.143234E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.143191E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.031 -2.931 0.000 > a2=< 0.000 5.823 0.000 > a3=< 0.012 -0.021 8.528 > reciprocal: b1=< 1.249 0.000 -0.002 > b2=< 0.629 1.079 0.002 > b3=< 0.000 0.000 0.737 > lattice: a= 5.823 b= 5.823 c= 8.528 alpha= 90.141 beta= 89.859 gamma= 120.223 volume : 249.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.63921930 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:50 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439028746E+02 -0.18800E-04 0.17710E-02 20 -0.3439033575E+02 -0.86638E-06 0.25691E-05 30 -0.3439033811E+02 -0.89124E-07 0.20553E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:52 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033811E+02 ( -0.68781E+01/ion) total orbital energy: -0.2088005276E+01 ( -0.26100E+00/electron) hartree energy : 0.1090810765E+02 ( 0.13635E+01/electron) exc-corr energy : -0.8628759207E+01 ( -0.10786E+01/electron) ion-ion energy : -0.2369855471E+02 ( -0.47397E+01/ion) K.S. kinetic energy : 0.2429352821E+02 ( 0.30367E+01/electron) K.S. V_l energy : -0.1161691676E+02 ( -0.14521E+01/electron) K.S. V_nl energy : -0.1956522705E+01 ( -0.24457E+00/electron) K.S. V_Hart energy : 0.2181621529E+02 ( 0.27270E+01/electron) K.S. V_xc energy : -0.1093308872E+02 ( -0.13666E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1107419586E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5486967E-01 ( 1.493eV) occ=1.000 0.4364353E-01 ( 1.188eV) occ=1.000 0.4039370E-01 ( 1.099eV) occ=1.000 0.1411071E-02 ( 0.038eV) occ=1.000 -0.8885964E-01 ( -2.418eV) occ=1.000 -0.9271779E-01 ( -2.523eV) occ=1.000 -0.5327832E+00 ( -14.498eV) occ=1.000 -0.5344139E+00 ( -14.542eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.185> orbital energies: 0.9392026E-01 ( 2.556eV) occ=1.000 0.6408665E-01 ( 1.744eV) occ=1.000 0.4339575E-01 ( 1.181eV) occ=1.000 0.2135056E-01 ( 0.581eV) occ=1.000 -0.6520996E-01 ( -1.774eV) occ=1.000 -0.1218399E+00 ( -3.315eV) occ=1.000 -0.5275497E+00 ( -14.355eV) occ=1.000 -0.5523378E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9401577E-01 ( 2.558eV) occ=1.000 0.6668045E-01 ( 1.814eV) occ=1.000 0.4901719E-01 ( 1.334eV) occ=1.000 0.1282353E-01 ( 0.349eV) occ=1.000 -0.6546932E-01 ( -1.782eV) occ=1.000 -0.1195133E+00 ( -3.252eV) occ=1.000 -0.5279259E+00 ( -14.366eV) occ=1.000 -0.5524298E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9180517E-01 ( 2.498eV) occ=1.000 0.6577255E-01 ( 1.790eV) occ=1.000 0.4931370E-01 ( 1.342eV) occ=1.000 0.1677991E-01 ( 0.457eV) occ=1.000 -0.6949114E-01 ( -1.891eV) occ=1.000 -0.1179311E+00 ( -3.209eV) occ=1.000 -0.5283475E+00 ( -14.377eV) occ=1.000 -0.5517048E+00 ( -15.013eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1052404E+00 ( 2.864eV) occ=1.000 0.1021235E+00 ( 2.779eV) occ=1.000 0.8190402E-01 ( 2.229eV) occ=1.000 0.8173423E-01 ( 2.224eV) occ=1.000 -0.4112508E-01 ( -1.119eV) occ=1.000 -0.1428874E+00 ( -3.888eV) occ=1.000 -0.5311919E+00 ( -14.455eV) occ=1.000 -0.5732110E+00 ( -15.598eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9391537E-01 ( 2.556eV) occ=1.000 0.6408171E-01 ( 1.744eV) occ=1.000 0.4339094E-01 ( 1.181eV) occ=1.000 0.2135732E-01 ( 0.581eV) occ=1.000 -0.6520688E-01 ( -1.774eV) occ=1.000 -0.1218406E+00 ( -3.315eV) occ=1.000 -0.5275499E+00 ( -14.355eV) occ=1.000 -0.5523360E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9584435E-01 ( 2.608eV) occ=1.000 0.6517029E-01 ( 1.773eV) occ=1.000 0.4499674E-01 ( 1.224eV) occ=1.000 0.1752839E-01 ( 0.477eV) occ=1.000 -0.6455701E-01 ( -1.757eV) occ=1.000 -0.1217366E+00 ( -3.313eV) occ=1.000 -0.5270217E+00 ( -14.341eV) occ=1.000 -0.5531457E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9181031E-01 ( 2.498eV) occ=1.000 0.6577699E-01 ( 1.790eV) occ=1.000 0.4931326E-01 ( 1.342eV) occ=1.000 0.1677432E-01 ( 0.456eV) occ=1.000 -0.6948425E-01 ( -1.891eV) occ=1.000 -0.1179362E+00 ( -3.209eV) occ=1.000 -0.5283477E+00 ( -14.377eV) occ=1.000 -0.5517062E+00 ( -15.013eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5486966E-01 ( 1.493eV) occ=1.000 0.4364583E-01 ( 1.188eV) occ=1.000 0.4039147E-01 ( 1.099eV) occ=1.000 0.1411024E-02 ( 0.038eV) occ=1.000 -0.8886150E-01 ( -2.418eV) occ=1.000 -0.9271595E-01 ( -2.523eV) occ=1.000 -0.5327833E+00 ( -14.498eV) occ=1.000 -0.5344138E+00 ( -14.542eV) occ=1.000 Total BAND energy : -0.3439033811E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260858E+01 main loop : 0.191064E+01 epilogue : 0.387247E+00 total : 0.490647E+01 cputime/step: 0.303276E-01 ( 63 evalulations, 28 linesearches) Time spent doing total step FFTs : 0.230915E+00 0.366532E-02 dot products : 0.431206E+00 0.684454E-02 geodesic : 0.184131E+00 0.292271E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.323300E+00 0.513174E-02 local pseudopotentials : 0.123978E-03 0.196790E-05 non-local pseudopotentials : 0.104987E+00 0.166647E-02 hartree potentials : 0.483441E-02 0.767367E-04 ion-ion interaction : 0.539780E-02 0.856793E-04 structure factors : 0.415348E-02 0.659283E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.214848E+00 0.341029E-02 queue fft : 0.106951E+01 0.169764E-01 queue fft (serial) : 0.252148E+00 0.400234E-02 queue fft (message passing): 0.796401E+00 0.126413E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:12:52 2012 <<< Line search: step= 0.50 grad=-1.2D-05 hess= 1.4D-04 energy= -34.390338 mode=bracket new step= 0.04 predicted energy= -34.390368 -------- Step 36 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66418813 1.53202674 0.00005396 2 O 8.0000 0.87985981 1.55401730 1.03845256 3 O 8.0000 1.79149854 -0.03090170 3.47445517 4 H 1.0000 0.88298102 1.53793660 1.98266999 5 H 1.0000 1.77956117 -0.02112166 2.53022616 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.550 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.005 -0.009 4.513 > a= 3.082 b= 3.082 c= 4.513 alpha= 90.120 beta= 89.879 gamma= 120.193 omega= 37.1 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.002 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.737 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:12:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4324 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.929 0.000 > a2=< 0.000 5.825 0.000 > a3=< 0.010 -0.018 8.528 > reciprocal: b1=< 1.248 0.000 -0.002 > b2=< 0.628 1.079 0.001 > b3=< 0.000 0.000 0.737 > lattice: a= 5.825 b= 5.825 c= 8.528 alpha= 90.120 beta= 89.879 gamma= 120.193 volume : 250.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.63950484 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:12:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439032540E+02 -0.16308E-04 0.14896E-02 20 -0.3439036666E+02 -0.70173E-06 0.21472E-05 30 -0.3439036846E+02 -0.91999E-07 0.13037E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:12:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036846E+02 ( -0.68781E+01/ion) total orbital energy: -0.2100010947E+01 ( -0.26250E+00/electron) hartree energy : 0.1093513710E+02 ( 0.13669E+01/electron) exc-corr energy : -0.8631466947E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2366026999E+02 ( -0.47321E+01/ion) K.S. kinetic energy : 0.2430397105E+02 ( 0.30380E+01/electron) K.S. V_l energy : -0.1164082563E+02 ( -0.14551E+01/electron) K.S. V_nl energy : -0.1958985755E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2187027421E+02 ( 0.27338E+01/electron) K.S. V_xc energy : -0.1093651653E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1096962182E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.184> orbital energies: 0.5446202E-01 ( 1.482eV) occ=1.000 0.4273661E-01 ( 1.163eV) occ=1.000 0.4029654E-01 ( 1.097eV) occ=1.000 0.7882358E-03 ( 0.021eV) occ=1.000 -0.8992270E-01 ( -2.447eV) occ=1.000 -0.9298738E-01 ( -2.530eV) occ=1.000 -0.5341117E+00 ( -14.534eV) occ=1.000 -0.5354442E+00 ( -14.570eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.185> orbital energies: 0.9342208E-01 ( 2.542eV) occ=1.000 0.6329451E-01 ( 1.722eV) occ=1.000 0.4316486E-01 ( 1.175eV) occ=1.000 0.2040726E-01 ( 0.555eV) occ=1.000 -0.6581202E-01 ( -1.791eV) occ=1.000 -0.1224632E+00 ( -3.332eV) occ=1.000 -0.5288328E+00 ( -14.390eV) occ=1.000 -0.5533390E+00 ( -15.057eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9313922E-01 ( 2.534eV) occ=1.000 0.6575536E-01 ( 1.789eV) occ=1.000 0.4849570E-01 ( 1.320eV) occ=1.000 0.1306087E-01 ( 0.355eV) occ=1.000 -0.6680071E-01 ( -1.818eV) occ=1.000 -0.1199373E+00 ( -3.264eV) occ=1.000 -0.5293087E+00 ( -14.403eV) occ=1.000 -0.5532920E+00 ( -15.056eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9135001E-01 ( 2.486eV) occ=1.000 0.6496791E-01 ( 1.768eV) occ=1.000 0.4868432E-01 ( 1.325eV) occ=1.000 0.1617628E-01 ( 0.440eV) occ=1.000 -0.6978338E-01 ( -1.899eV) occ=1.000 -0.1188161E+00 ( -3.233eV) occ=1.000 -0.5296172E+00 ( -14.412eV) occ=1.000 -0.5527145E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1042973E+00 ( 2.838eV) occ=1.000 0.1018042E+00 ( 2.770eV) occ=1.000 0.8097690E-01 ( 2.204eV) occ=1.000 0.8081556E-01 ( 2.199eV) occ=1.000 -0.4166370E-01 ( -1.134eV) occ=1.000 -0.1436072E+00 ( -3.908eV) occ=1.000 -0.5324978E+00 ( -14.490eV) occ=1.000 -0.5740113E+00 ( -15.620eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9341550E-01 ( 2.542eV) occ=1.000 0.6328894E-01 ( 1.722eV) occ=1.000 0.4315694E-01 ( 1.174eV) occ=1.000 0.2042000E-01 ( 0.556eV) occ=1.000 -0.6580774E-01 ( -1.791eV) occ=1.000 -0.1224661E+00 ( -3.332eV) occ=1.000 -0.5288332E+00 ( -14.390eV) occ=1.000 -0.5533370E+00 ( -15.057eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9498351E-01 ( 2.585eV) occ=1.000 0.6423314E-01 ( 1.748eV) occ=1.000 0.4432018E-01 ( 1.206eV) occ=1.000 0.1739385E-01 ( 0.473eV) occ=1.000 -0.6505265E-01 ( -1.770eV) occ=1.000 -0.1225541E+00 ( -3.335eV) occ=1.000 -0.5283906E+00 ( -14.378eV) occ=1.000 -0.5540214E+00 ( -15.076eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9135687E-01 ( 2.486eV) occ=1.000 0.6497286E-01 ( 1.768eV) occ=1.000 0.4868261E-01 ( 1.325eV) occ=1.000 0.1616615E-01 ( 0.440eV) occ=1.000 -0.6976938E-01 ( -1.899eV) occ=1.000 -0.1188246E+00 ( -3.233eV) occ=1.000 -0.5296166E+00 ( -14.412eV) occ=1.000 -0.5527166E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.184> orbital energies: 0.5446201E-01 ( 1.482eV) occ=1.000 0.4274010E-01 ( 1.163eV) occ=1.000 0.4029311E-01 ( 1.096eV) occ=1.000 0.7882028E-03 ( 0.021eV) occ=1.000 -0.8992719E-01 ( -2.447eV) occ=1.000 -0.9298292E-01 ( -2.530eV) occ=1.000 -0.5341121E+00 ( -14.534eV) occ=1.000 -0.5354438E+00 ( -14.570eV) occ=1.000 Total BAND energy : -0.3439036846E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00001 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00003 -0.00003 ) 2 O ( 0.00045 -0.00091 -0.00008 ) 3 O ( -0.00057 0.00086 0.00012 ) 4 H ( 0.00006 -0.00003 0.00074 ) 5 H ( -0.00001 0.00009 -0.00072 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.179599E-02 |F|/nion = 0.359198E-03 max|Fatom|= 0.104016E-02 ( 0.053eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4324 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4324 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4324 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00030 0.00010 -0.00033 ) ( -0.00005 0.00029 0.00057 ) ( -0.00056 0.00055 0.00030 ) =================================================== |S| = 0.11462E-02 pressure = 0.292E-03 au = 0.860E-01 Mbar = 0.860E+01 GPa = 0.849E+05 atm dE/da = 0.00028 dE/db = 0.00029 dE/dc = 0.00029 dE/dalpha = -0.00322 dE/dbeta = 0.00324 dE/dgamma = -0.00060 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257283E+01 main loop : 0.456076E+01 epilogue : 0.382448E+00 total : 0.751604E+01 cputime/step: 0.747665E-01 ( 61 evalulations, 27 linesearches) Time spent doing total step FFTs : 0.232733E+00 0.381530E-02 dot products : 0.791278E+00 0.129718E-01 geodesic : 0.185209E+00 0.303621E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.316058E+00 0.518129E-02 local pseudopotentials : 0.150704E-02 0.247056E-04 non-local pseudopotentials : 0.126381E+00 0.207183E-02 hartree potentials : 0.471210E-02 0.772476E-04 ion-ion interaction : 0.208826E-01 0.342338E-03 structure factors : 0.469348E-02 0.769423E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.216311E+00 0.354608E-02 queue fft : 0.103590E+01 0.169819E-01 queue fft (serial) : 0.244084E+00 0.400137E-02 queue fft (message passing): 0.771474E+00 0.126471E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:00 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 36 -34.39036846 -2.1D-07 0.00634 0.00316 0.00010 0.00020 446.2 ok ok Forcing step in negative mode 1 eval=-6.4D-02 grad= 5.4D-04 step=-9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:00 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4326 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4326 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4326 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.142205E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.142178E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.028 -2.928 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.013 -0.022 8.523 > reciprocal: b1=< 1.250 0.000 -0.002 > b2=< 0.629 1.080 0.002 > b3=< 0.000 0.000 0.737 > lattice: a= 5.819 b= 5.819 c= 8.523 alpha= 90.147 beta= 89.853 gamma= 120.214 volume : 249.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.63917264 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.186> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:02 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036407E+02 -0.20268E-05 0.20106E-03 20 -0.3439036882E+02 -0.72337E-07 0.21308E-06 30 -0.3439036887E+02 -0.52820E-07 0.93315E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:04 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036887E+02 ( -0.68781E+01/ion) total orbital energy: -0.2087047151E+01 ( -0.26088E+00/electron) hartree energy : 0.1091429389E+02 ( 0.13643E+01/electron) exc-corr energy : -0.8632601763E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2369441757E+02 ( -0.47389E+01/ion) K.S. kinetic energy : 0.2430812894E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1162306297E+02 ( -0.14529E+01/electron) K.S. V_nl energy : -0.1959658586E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2182858778E+02 ( 0.27286E+01/electron) K.S. V_xc energy : -0.1093799151E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1107500000E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5519658E-01 ( 1.502eV) occ=1.000 0.4361055E-01 ( 1.187eV) occ=1.000 0.4089572E-01 ( 1.113eV) occ=1.000 0.1526580E-02 ( 0.042eV) occ=1.000 -0.8909411E-01 ( -2.424eV) occ=1.000 -0.9241745E-01 ( -2.515eV) occ=1.000 -0.5331316E+00 ( -14.507eV) occ=1.000 -0.5345878E+00 ( -14.547eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.185> orbital energies: 0.9432816E-01 ( 2.567eV) occ=1.000 0.6423776E-01 ( 1.748eV) occ=1.000 0.4382386E-01 ( 1.193eV) occ=1.000 0.2126866E-01 ( 0.579eV) occ=1.000 -0.6506527E-01 ( -1.771eV) occ=1.000 -0.1218468E+00 ( -3.316eV) occ=1.000 -0.5278629E+00 ( -14.364eV) occ=1.000 -0.5525757E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.186> orbital energies: 0.9416115E-01 ( 2.562eV) occ=1.000 0.6678998E-01 ( 1.817eV) occ=1.000 0.4928907E-01 ( 1.341eV) occ=1.000 0.1350722E-01 ( 0.368eV) occ=1.000 -0.6582736E-01 ( -1.791eV) occ=1.000 -0.1193722E+00 ( -3.248eV) occ=1.000 -0.5283198E+00 ( -14.376eV) occ=1.000 -0.5525813E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.184> orbital energies: 0.9222410E-01 ( 2.510eV) occ=1.000 0.6593423E-01 ( 1.794eV) occ=1.000 0.4950410E-01 ( 1.347eV) occ=1.000 0.1690615E-01 ( 0.460eV) occ=1.000 -0.6913546E-01 ( -1.881eV) occ=1.000 -0.1181189E+00 ( -3.214eV) occ=1.000 -0.5286435E+00 ( -14.385eV) occ=1.000 -0.5519566E+00 ( -15.020eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1053922E+00 ( 2.868eV) occ=1.000 0.1027137E+00 ( 2.795eV) occ=1.000 0.8203099E-01 ( 2.232eV) occ=1.000 0.8184795E-01 ( 2.227eV) occ=1.000 -0.4084796E-01 ( -1.112eV) occ=1.000 -0.1430193E+00 ( -3.892eV) occ=1.000 -0.5315542E+00 ( -14.464eV) occ=1.000 -0.5734394E+00 ( -15.604eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.185> orbital energies: 0.9432398E-01 ( 2.567eV) occ=1.000 0.6423444E-01 ( 1.748eV) occ=1.000 0.4381745E-01 ( 1.192eV) occ=1.000 0.2127730E-01 ( 0.579eV) occ=1.000 -0.6506137E-01 ( -1.770eV) occ=1.000 -0.1218492E+00 ( -3.316eV) occ=1.000 -0.5278634E+00 ( -14.364eV) occ=1.000 -0.5525742E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9600753E-01 ( 2.613eV) occ=1.000 0.6526535E-01 ( 1.776eV) occ=1.000 0.4514604E-01 ( 1.228eV) occ=1.000 0.1801312E-01 ( 0.490eV) occ=1.000 -0.6434041E-01 ( -1.751eV) occ=1.000 -0.1219095E+00 ( -3.317eV) occ=1.000 -0.5273704E+00 ( -14.351eV) occ=1.000 -0.5533350E+00 ( -15.057eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9222862E-01 ( 2.510eV) occ=1.000 0.6593696E-01 ( 1.794eV) occ=1.000 0.4950311E-01 ( 1.347eV) occ=1.000 0.1689915E-01 ( 0.460eV) occ=1.000 -0.6912502E-01 ( -1.881eV) occ=1.000 -0.1181251E+00 ( -3.214eV) occ=1.000 -0.5286432E+00 ( -14.385eV) occ=1.000 -0.5519579E+00 ( -15.020eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5519657E-01 ( 1.502eV) occ=1.000 0.4361340E-01 ( 1.187eV) occ=1.000 0.4089294E-01 ( 1.113eV) occ=1.000 0.1526546E-02 ( 0.042eV) occ=1.000 -0.8909758E-01 ( -2.424eV) occ=1.000 -0.9241402E-01 ( -2.515eV) occ=1.000 -0.5331318E+00 ( -14.507eV) occ=1.000 -0.5345876E+00 ( -14.547eV) occ=1.000 Total BAND energy : -0.3439036887E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258187E+01 main loop : 0.145216E+01 epilogue : 0.380641E+00 total : 0.441467E+01 cputime/step: 0.302534E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.177728E+00 0.370268E-02 dot products : 0.363322E+00 0.756921E-02 geodesic : 0.134991E+00 0.281231E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.246217E+00 0.512952E-02 local pseudopotentials : 0.121832E-03 0.253816E-05 non-local pseudopotentials : 0.804770E-01 0.167660E-02 hartree potentials : 0.368834E-02 0.768403E-04 ion-ion interaction : 0.540781E-02 0.112663E-03 structure factors : 0.328254E-02 0.683863E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.166016E+00 0.345868E-02 queue fft : 0.812996E+00 0.169374E-01 queue fft (serial) : 0.192123E+00 0.400256E-02 queue fft (message passing): 0.605424E+00 0.126130E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:04 2012 <<< Line search: step= 0.90 grad=-9.1D-06 hess= 9.6D-06 energy= -34.390369 mode=downhill new step= 0.47 predicted energy= -34.390371 -------- Step 37 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66246382 1.53068925 0.00006472 2 O 8.0000 0.87896354 1.55357688 1.03926584 3 O 8.0000 1.79127677 -0.03289012 3.47228631 4 H 1.0000 0.88263029 1.53645114 1.98354999 5 H 1.0000 1.77875881 -0.02215393 2.52799098 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.663 -1.550 0.000 > a2=< 0.000 3.081 0.000 > a3=< 0.006 -0.011 4.512 > a= 3.081 b= 3.081 c= 4.512 alpha= 90.134 beta= 89.865 gamma= 120.204 omega= 37.0 reciprocal lattice vectors in a.u. b1=< 1.249 0.000 -0.002 > b2=< 0.628 1.079 0.002 > b3=< 0.000 0.000 0.737 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:04 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4325 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4325 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4325 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.031 -2.929 0.000 > a2=< 0.000 5.822 0.000 > a3=< 0.012 -0.020 8.526 > reciprocal: b1=< 1.249 0.000 -0.002 > b2=< 0.628 1.079 0.002 > b3=< 0.000 0.000 0.737 > lattice: a= 5.822 b= 5.822 c= 8.526 alpha= 90.134 beta= 89.865 gamma= 120.204 volume : 249.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.63933003 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.185> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:07 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036903E+02 -0.47239E-06 0.44939E-04 20 -0.3439036987E+02 -0.73894E-07 0.32802E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036987E+02 ( -0.68781E+01/ion) total orbital energy: -0.2093257858E+01 ( -0.26166E+00/electron) hartree energy : 0.1092407997E+02 ( 0.13655E+01/electron) exc-corr energy : -0.8632048194E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2367825509E+02 ( -0.47357E+01/ion) K.S. kinetic energy : 0.2430599817E+02 ( 0.30382E+01/electron) K.S. V_l energy : -0.1163139209E+02 ( -0.14539E+01/electron) K.S. V_nl energy : -0.1959245968E+01 ( -0.24491E+00/electron) K.S. V_Hart energy : 0.2184815994E+02 ( 0.27310E+01/electron) K.S. V_xc energy : -0.1093727124E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1102505371E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5484483E-01 ( 1.492eV) occ=1.000 0.4319218E-01 ( 1.175eV) occ=1.000 0.4060852E-01 ( 1.105eV) occ=1.000 0.1174563E-02 ( 0.032eV) occ=1.000 -0.8948990E-01 ( -2.435eV) occ=1.000 -0.9269005E-01 ( -2.522eV) occ=1.000 -0.5336032E+00 ( -14.520eV) occ=1.000 -0.5350001E+00 ( -14.558eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.185> orbital energies: 0.9389445E-01 ( 2.555eV) occ=1.000 0.6378734E-01 ( 1.736eV) occ=1.000 0.4350806E-01 ( 1.184eV) occ=1.000 0.2085741E-01 ( 0.568eV) occ=1.000 -0.6542254E-01 ( -1.780eV) occ=1.000 -0.1221413E+00 ( -3.324eV) occ=1.000 -0.5283294E+00 ( -14.377eV) occ=1.000 -0.5529439E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.185> orbital energies: 0.9367257E-01 ( 2.549eV) occ=1.000 0.6629659E-01 ( 1.804eV) occ=1.000 0.4890905E-01 ( 1.331eV) occ=1.000 0.1329286E-01 ( 0.362eV) occ=1.000 -0.6629247E-01 ( -1.804eV) occ=1.000 -0.1196425E+00 ( -3.256eV) occ=1.000 -0.5287954E+00 ( -14.389eV) occ=1.000 -0.5529243E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9180634E-01 ( 2.498eV) occ=1.000 0.6547295E-01 ( 1.782eV) occ=1.000 0.4911283E-01 ( 1.336eV) occ=1.000 0.1655795E-01 ( 0.451eV) occ=1.000 -0.6944492E-01 ( -1.890eV) occ=1.000 -0.1184518E+00 ( -3.223eV) occ=1.000 -0.5291117E+00 ( -14.398eV) occ=1.000 -0.5523222E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1048690E+00 ( 2.854eV) occ=1.000 0.1022782E+00 ( 2.783eV) occ=1.000 0.8152806E-01 ( 2.219eV) occ=1.000 0.8135487E-01 ( 2.214eV) occ=1.000 -0.4123877E-01 ( -1.122eV) occ=1.000 -0.1433006E+00 ( -3.899eV) occ=1.000 -0.5320080E+00 ( -14.477eV) occ=1.000 -0.5737164E+00 ( -15.612eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9388912E-01 ( 2.555eV) occ=1.000 0.6378294E-01 ( 1.736eV) occ=1.000 0.4350094E-01 ( 1.184eV) occ=1.000 0.2086800E-01 ( 0.568eV) occ=1.000 -0.6541847E-01 ( -1.780eV) occ=1.000 -0.1221440E+00 ( -3.324eV) occ=1.000 -0.5283298E+00 ( -14.377eV) occ=1.000 -0.5529422E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9551801E-01 ( 2.599eV) occ=1.000 0.6477305E-01 ( 1.763eV) occ=1.000 0.4475024E-01 ( 1.218eV) occ=1.000 0.1771687E-01 ( 0.482eV) occ=1.000 -0.6468136E-01 ( -1.760eV) occ=1.000 -0.1222176E+00 ( -3.326eV) occ=1.000 -0.5278608E+00 ( -14.364eV) occ=1.000 -0.5536665E+00 ( -15.066eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9181048E-01 ( 2.498eV) occ=1.000 0.6547670E-01 ( 1.782eV) occ=1.000 0.4910963E-01 ( 1.336eV) occ=1.000 0.1654750E-01 ( 0.450eV) occ=1.000 -0.6943396E-01 ( -1.889eV) occ=1.000 -0.1184594E+00 ( -3.223eV) occ=1.000 -0.5291113E+00 ( -14.398eV) occ=1.000 -0.5523241E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5484481E-01 ( 1.492eV) occ=1.000 0.4319531E-01 ( 1.175eV) occ=1.000 0.4060545E-01 ( 1.105eV) occ=1.000 0.1174530E-02 ( 0.032eV) occ=1.000 -0.8949382E-01 ( -2.435eV) occ=1.000 -0.9268616E-01 ( -2.522eV) occ=1.000 -0.5336035E+00 ( -14.520eV) occ=1.000 -0.5349999E+00 ( -14.558eV) occ=1.000 Total BAND energy : -0.3439036987E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00001 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00003 -0.00003 ) 2 O ( 0.00041 -0.00083 -0.00022 ) 3 O ( -0.00053 0.00078 0.00026 ) 4 H ( 0.00005 -0.00001 0.00065 ) 5 H ( 0.00001 0.00007 -0.00065 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.164618E-02 |F|/nion = 0.329236E-03 max|Fatom|= 0.975756E-03 ( 0.050eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4325 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4325 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4325 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00006 -0.00004 -0.00032 ) ( -0.00008 0.00010 0.00056 ) ( -0.00055 0.00055 0.00029 ) =================================================== |S| = 0.10605E-02 pressure = 0.149E-03 au = 0.440E-01 Mbar = 0.440E+01 GPa = 0.434E+05 atm dE/da = 0.00009 dE/db = 0.00010 dE/dc = 0.00029 dE/dalpha = -0.00318 dE/dbeta = 0.00320 dE/dgamma = 0.00021 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.282449E+01 main loop : 0.372993E+01 epilogue : 0.392752E+00 total : 0.694718E+01 cputime/step: 0.109704E+00 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.132454E+00 0.389571E-02 dot products : 0.694927E+00 0.204390E-01 geodesic : 0.961132E-01 0.282686E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.178743E+00 0.525715E-02 local pseudopotentials : 0.151491E-02 0.445562E-04 non-local pseudopotentials : 0.830798E-01 0.244352E-02 hartree potentials : 0.269079E-02 0.791409E-04 ion-ion interaction : 0.190969E-01 0.561672E-03 structure factors : 0.386998E-02 0.113823E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.125682E+00 0.369653E-02 queue fft : 0.576819E+00 0.169653E-01 queue fft (serial) : 0.136784E+00 0.402307E-02 queue fft (message passing): 0.428758E+00 0.126105E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:11 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 37 -34.39036987 -1.4D-06 0.00552 0.00291 0.00115 0.00314 457.6 ok Taking step in negative mode 1 eval=-3.5D-02 grad= 4.3D-04 step=-1.2D-02 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:11 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4322 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4322 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4322 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.141952E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.030 -2.929 0.000 > a2=< 0.000 5.820 0.000 > a3=< 0.014 -0.025 8.515 > reciprocal: b1=< 1.249 0.000 -0.002 > b2=< 0.629 1.080 0.002 > b3=< 0.000 0.000 0.738 > lattice: a= 5.820 b= 5.820 c= 8.515 alpha= 90.165 beta= 89.834 gamma= 120.211 volume : 249.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.63994837 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.186> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:14 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439037253E+02 -0.58613E-06 0.50548E-04 20 -0.3439037359E+02 -0.93252E-07 0.39658E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:15 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439037359E+02 ( -0.68781E+01/ion) total orbital energy: -0.2085169095E+01 ( -0.26065E+00/electron) hartree energy : 0.1091345399E+02 ( 0.13642E+01/electron) exc-corr energy : -0.8633022768E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2369727824E+02 ( -0.47395E+01/ion) K.S. kinetic energy : 0.2430962205E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1162219126E+02 ( -0.14528E+01/electron) K.S. V_nl energy : -0.1959829675E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2182690799E+02 ( 0.27284E+01/electron) K.S. V_xc energy : -0.1093855050E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1108064716E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5540168E-01 ( 1.508eV) occ=1.000 0.4383040E-01 ( 1.193eV) occ=1.000 0.4107824E-01 ( 1.118eV) occ=1.000 0.1565912E-02 ( 0.043eV) occ=1.000 -0.8898333E-01 ( -2.421eV) occ=1.000 -0.9231437E-01 ( -2.512eV) occ=1.000 -0.5330550E+00 ( -14.505eV) occ=1.000 -0.5345360E+00 ( -14.546eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.185> orbital energies: 0.9446422E-01 ( 2.571eV) occ=1.000 0.6424839E-01 ( 1.748eV) occ=1.000 0.4404312E-01 ( 1.198eV) occ=1.000 0.2140739E-01 ( 0.583eV) occ=1.000 -0.6491478E-01 ( -1.766eV) occ=1.000 -0.1217157E+00 ( -3.312eV) occ=1.000 -0.5277605E+00 ( -14.361eV) occ=1.000 -0.5525259E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.186> orbital energies: 0.9427194E-01 ( 2.565eV) occ=1.000 0.6677798E-01 ( 1.817eV) occ=1.000 0.4952905E-01 ( 1.348eV) occ=1.000 0.1363543E-01 ( 0.371eV) occ=1.000 -0.6565976E-01 ( -1.787eV) occ=1.000 -0.1192289E+00 ( -3.244eV) occ=1.000 -0.5282124E+00 ( -14.374eV) occ=1.000 -0.5525339E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9234911E-01 ( 2.513eV) occ=1.000 0.6595127E-01 ( 1.795eV) occ=1.000 0.4973279E-01 ( 1.353eV) occ=1.000 0.1705977E-01 ( 0.464eV) occ=1.000 -0.6899901E-01 ( -1.878eV) occ=1.000 -0.1179901E+00 ( -3.211eV) occ=1.000 -0.5285293E+00 ( -14.382eV) occ=1.000 -0.5519170E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1054686E+00 ( 2.870eV) occ=1.000 0.1028138E+00 ( 2.798eV) occ=1.000 0.8202693E-01 ( 2.232eV) occ=1.000 0.8186863E-01 ( 2.228eV) occ=1.000 -0.4059544E-01 ( -1.105eV) occ=1.000 -0.1428242E+00 ( -3.886eV) occ=1.000 -0.5313951E+00 ( -14.460eV) occ=1.000 -0.5733971E+00 ( -15.603eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9446055E-01 ( 2.570eV) occ=1.000 0.6424522E-01 ( 1.748eV) occ=1.000 0.4403724E-01 ( 1.198eV) occ=1.000 0.2141464E-01 ( 0.583eV) occ=1.000 -0.6491120E-01 ( -1.766eV) occ=1.000 -0.1217176E+00 ( -3.312eV) occ=1.000 -0.5277611E+00 ( -14.361eV) occ=1.000 -0.5525243E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9611455E-01 ( 2.615eV) occ=1.000 0.6525735E-01 ( 1.776eV) occ=1.000 0.4539894E-01 ( 1.235eV) occ=1.000 0.1815810E-01 ( 0.494eV) occ=1.000 -0.6418790E-01 ( -1.747eV) occ=1.000 -0.1217839E+00 ( -3.314eV) occ=1.000 -0.5272387E+00 ( -14.347eV) occ=1.000 -0.5533073E+00 ( -15.056eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9235320E-01 ( 2.513eV) occ=1.000 0.6595380E-01 ( 1.795eV) occ=1.000 0.4973212E-01 ( 1.353eV) occ=1.000 0.1705359E-01 ( 0.464eV) occ=1.000 -0.6899000E-01 ( -1.877eV) occ=1.000 -0.1179954E+00 ( -3.211eV) occ=1.000 -0.5285293E+00 ( -14.382eV) occ=1.000 -0.5519180E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5540169E-01 ( 1.508eV) occ=1.000 0.4383310E-01 ( 1.193eV) occ=1.000 0.4107563E-01 ( 1.118eV) occ=1.000 0.1565872E-02 ( 0.043eV) occ=1.000 -0.8898631E-01 ( -2.421eV) occ=1.000 -0.9231145E-01 ( -2.512eV) occ=1.000 -0.5330550E+00 ( -14.505eV) occ=1.000 -0.5345360E+00 ( -14.546eV) occ=1.000 Total BAND energy : -0.3439037359E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258151E+01 main loop : 0.103166E+01 epilogue : 0.391701E+00 total : 0.400487E+01 cputime/step: 0.303430E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.124792E+00 0.367036E-02 dot products : 0.299875E+00 0.881987E-02 geodesic : 0.991104E-01 0.291501E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.174587E+00 0.513490E-02 local pseudopotentials : 0.123978E-03 0.364640E-05 non-local pseudopotentials : 0.575399E-01 0.169235E-02 hartree potentials : 0.262690E-02 0.772616E-04 ion-ion interaction : 0.359511E-02 0.105739E-03 structure factors : 0.246668E-02 0.725493E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.117931E+00 0.346857E-02 queue fft : 0.575718E+00 0.169329E-01 queue fft (serial) : 0.136043E+00 0.400126E-02 queue fft (message passing): 0.427093E+00 0.125616E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:15 2012 <<< Line search: step= 0.90 grad=-8.0D-06 hess= 4.3D-06 energy= -34.390374 mode=accept new step= 0.90 predicted energy= -34.390374 -------- Step 38 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66161441 1.52997918 0.00007051 2 O 8.0000 0.87846678 1.55335164 1.03893221 3 O 8.0000 1.79218715 -0.03582226 3.46712680 4 H 1.0000 0.88285999 1.53496855 1.98303472 5 H 1.0000 1.77899731 -0.02385703 2.52297957 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.662 -1.550 0.000 > a2=< 0.000 3.080 0.000 > a3=< 0.008 -0.013 4.506 > a= 3.080 b= 3.080 c= 4.506 alpha= 90.165 beta= 89.834 gamma= 120.211 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.249 0.000 -0.002 > b2=< 0.629 1.080 0.002 > b3=< 0.000 0.000 0.738 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:15 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.030 -2.929 0.000 > a2=< 0.000 5.820 0.000 > a3=< 0.014 -0.025 8.515 > reciprocal: b1=< 1.249 0.000 -0.002 > b2=< 0.629 1.080 0.002 > b3=< 0.000 0.000 0.738 > lattice: a= 5.820 b= 5.820 c= 8.515 alpha= 90.165 beta= 89.834 gamma= 120.211 volume : 249.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.63994837 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.186> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.184> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:16 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439037363E+02 -0.38949E-07 0.15827E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439037363E+02 ( -0.68781E+01/ion) total orbital energy: -0.2085174338E+01 ( -0.26065E+00/electron) hartree energy : 0.1091344838E+02 ( 0.13642E+01/electron) exc-corr energy : -0.8633021589E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2369727824E+02 ( -0.47395E+01/ion) K.S. kinetic energy : 0.2430960984E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1162218704E+02 ( -0.14528E+01/electron) K.S. V_nl energy : -0.1959827691E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2182689676E+02 ( 0.27284E+01/electron) K.S. V_xc energy : -0.1093854891E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1108066689E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.184> orbital energies: 0.5540142E-01 ( 1.508eV) occ=1.000 0.4383011E-01 ( 1.193eV) occ=1.000 0.4107800E-01 ( 1.118eV) occ=1.000 0.1565734E-02 ( 0.043eV) occ=1.000 -0.8898367E-01 ( -2.421eV) occ=1.000 -0.9231467E-01 ( -2.512eV) occ=1.000 -0.5330554E+00 ( -14.505eV) occ=1.000 -0.5345365E+00 ( -14.546eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.185> orbital energies: 0.9446388E-01 ( 2.571eV) occ=1.000 0.6424810E-01 ( 1.748eV) occ=1.000 0.4404286E-01 ( 1.198eV) occ=1.000 0.2140715E-01 ( 0.583eV) occ=1.000 -0.6491515E-01 ( -1.766eV) occ=1.000 -0.1217160E+00 ( -3.312eV) occ=1.000 -0.5277609E+00 ( -14.361eV) occ=1.000 -0.5525263E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.186> orbital energies: 0.9427159E-01 ( 2.565eV) occ=1.000 0.6677769E-01 ( 1.817eV) occ=1.000 0.4952877E-01 ( 1.348eV) occ=1.000 0.1363523E-01 ( 0.371eV) occ=1.000 -0.6566014E-01 ( -1.787eV) occ=1.000 -0.1192291E+00 ( -3.244eV) occ=1.000 -0.5282128E+00 ( -14.374eV) occ=1.000 -0.5525344E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9234878E-01 ( 2.513eV) occ=1.000 0.6595098E-01 ( 1.795eV) occ=1.000 0.4973252E-01 ( 1.353eV) occ=1.000 0.1705953E-01 ( 0.464eV) occ=1.000 -0.6899933E-01 ( -1.878eV) occ=1.000 -0.1179904E+00 ( -3.211eV) occ=1.000 -0.5285298E+00 ( -14.382eV) occ=1.000 -0.5519174E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.184> orbital energies: 0.1054682E+00 ( 2.870eV) occ=1.000 0.1028135E+00 ( 2.798eV) occ=1.000 0.8202662E-01 ( 2.232eV) occ=1.000 0.8186831E-01 ( 2.228eV) occ=1.000 -0.4059585E-01 ( -1.105eV) occ=1.000 -0.1428245E+00 ( -3.886eV) occ=1.000 -0.5313955E+00 ( -14.460eV) occ=1.000 -0.5733975E+00 ( -15.603eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9446022E-01 ( 2.570eV) occ=1.000 0.6424493E-01 ( 1.748eV) occ=1.000 0.4403698E-01 ( 1.198eV) occ=1.000 0.2141441E-01 ( 0.583eV) occ=1.000 -0.6491156E-01 ( -1.766eV) occ=1.000 -0.1217178E+00 ( -3.312eV) occ=1.000 -0.5277615E+00 ( -14.361eV) occ=1.000 -0.5525247E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9611421E-01 ( 2.615eV) occ=1.000 0.6525707E-01 ( 1.776eV) occ=1.000 0.4539864E-01 ( 1.235eV) occ=1.000 0.1815791E-01 ( 0.494eV) occ=1.000 -0.6418826E-01 ( -1.747eV) occ=1.000 -0.1217842E+00 ( -3.314eV) occ=1.000 -0.5272391E+00 ( -14.347eV) occ=1.000 -0.5533077E+00 ( -15.056eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9235286E-01 ( 2.513eV) occ=1.000 0.6595351E-01 ( 1.795eV) occ=1.000 0.4973185E-01 ( 1.353eV) occ=1.000 0.1705334E-01 ( 0.464eV) occ=1.000 -0.6899032E-01 ( -1.877eV) occ=1.000 -0.1179957E+00 ( -3.211eV) occ=1.000 -0.5285297E+00 ( -14.382eV) occ=1.000 -0.5519185E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.184> orbital energies: 0.5540143E-01 ( 1.508eV) occ=1.000 0.4383281E-01 ( 1.193eV) occ=1.000 0.4107539E-01 ( 1.118eV) occ=1.000 0.1565694E-02 ( 0.043eV) occ=1.000 -0.8898665E-01 ( -2.421eV) occ=1.000 -0.9231174E-01 ( -2.512eV) occ=1.000 -0.5330554E+00 ( -14.505eV) occ=1.000 -0.5345365E+00 ( -14.546eV) occ=1.000 Total BAND energy : -0.3439037363E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00000 -0.00002) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00006 0.00003 0.00001 ) 2 O ( 0.00067 -0.00127 -0.00015 ) 3 O ( -0.00076 0.00122 0.00013 ) 4 H ( 0.00002 0.00001 0.00078 ) 5 H ( 0.00000 0.00005 -0.00072 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.229988E-02 |F|/nion = 0.459976E-03 max|Fatom|= 0.144310E-02 ( 0.074eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4322 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4322 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4322 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00015 -0.00013 -0.00031 ) ( -0.00006 -0.00010 0.00054 ) ( -0.00052 0.00052 0.00006 ) =================================================== |S| = 0.99853E-03 pressure = -.659E-04 au = -.194E-01 Mbar = -.194E+01 GPa = -.191E+05 atm dE/da = -0.00010 dE/db = -0.00010 dE/dc = 0.00005 dE/dalpha = -0.00306 dE/dbeta = 0.00306 dE/dgamma = 0.00078 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.891495E+00 main loop : 0.285168E+01 epilogue : 0.389681E+00 total : 0.413286E+01 cputime/step: 0.570336E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.279181E-01 0.558361E-02 dot products : 0.388433E+00 0.776866E-01 geodesic : 0.648117E-02 0.129623E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.304701E-01 0.609403E-02 local pseudopotentials : 0.152588E-02 0.305176E-03 non-local pseudopotentials : 0.350010E-01 0.700021E-02 hartree potentials : 0.424862E-03 0.849724E-04 ion-ion interaction : 0.172911E-01 0.345821E-02 structure factors : 0.137136E-02 0.274272E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.274518E-01 0.549035E-02 queue fft : 0.849034E-01 0.169807E-01 queue fft (serial) : 0.208525E-01 0.417049E-02 queue fft (message passing): 0.623764E-01 0.124753E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:19 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 38 -34.39037363 -3.8D-06 0.00738 0.00386 0.00237 0.01063 465.8 Forcing step in negative mode 1 eval=-2.4D-02 grad= 1.3D-04 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:19 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4315 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4315 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4315 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.128184E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.930 0.000 > a2=< 0.000 5.825 0.000 > a3=< 0.016 -0.028 8.505 > reciprocal: b1=< 1.248 0.000 -0.002 > b2=< 0.628 1.079 0.002 > b3=< 0.000 0.000 0.739 > lattice: a= 5.825 b= 5.825 c= 8.505 alpha= 90.191 beta= 89.809 gamma= 120.201 volume : 249.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64130602 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.186> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439037825E+02 -0.36132E-06 0.10904E-04 20 -0.3439037889E+02 -0.84584E-07 0.51180E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:23 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439037889E+02 ( -0.68781E+01/ion) total orbital energy: -0.2088018903E+01 ( -0.26100E+00/electron) hartree energy : 0.1091974843E+02 ( 0.13650E+01/electron) exc-corr energy : -0.8632879158E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2368814027E+02 ( -0.47376E+01/ion) K.S. kinetic energy : 0.2430920330E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1162731294E+02 ( -0.14534E+01/electron) K.S. V_nl energy : -0.1960114401E+01 ( -0.24501E+00/electron) K.S. V_Hart energy : 0.2183949685E+02 ( 0.27299E+01/electron) K.S. V_xc energy : -0.1093840787E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1105070503E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5537825E-01 ( 1.507eV) occ=1.000 0.4381964E-01 ( 1.192eV) occ=1.000 0.4104764E-01 ( 1.117eV) occ=1.000 0.1329518E-02 ( 0.036eV) occ=1.000 -0.8915092E-01 ( -2.426eV) occ=1.000 -0.9245541E-01 ( -2.516eV) occ=1.000 -0.5333498E+00 ( -14.513eV) occ=1.000 -0.5348547E+00 ( -14.554eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.185> orbital energies: 0.9426149E-01 ( 2.565eV) occ=1.000 0.6387987E-01 ( 1.738eV) occ=1.000 0.4403669E-01 ( 1.198eV) occ=1.000 0.2129407E-01 ( 0.579eV) occ=1.000 -0.6505311E-01 ( -1.770eV) occ=1.000 -0.1217834E+00 ( -3.314eV) occ=1.000 -0.5280167E+00 ( -14.368eV) occ=1.000 -0.5527950E+00 ( -15.042eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.186> orbital energies: 0.9401135E-01 ( 2.558eV) occ=1.000 0.6634621E-01 ( 1.805eV) occ=1.000 0.4954896E-01 ( 1.348eV) occ=1.000 0.1354718E-01 ( 0.369eV) occ=1.000 -0.6579754E-01 ( -1.790eV) occ=1.000 -0.1192703E+00 ( -3.246eV) occ=1.000 -0.5284577E+00 ( -14.380eV) occ=1.000 -0.5528004E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9213765E-01 ( 2.507eV) occ=1.000 0.6558695E-01 ( 1.785eV) occ=1.000 0.4972807E-01 ( 1.353eV) occ=1.000 0.1697165E-01 ( 0.462eV) occ=1.000 -0.6914028E-01 ( -1.881eV) occ=1.000 -0.1180791E+00 ( -3.213eV) occ=1.000 -0.5287642E+00 ( -14.389eV) occ=1.000 -0.5522048E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1051175E+00 ( 2.860eV) occ=1.000 0.1025312E+00 ( 2.790eV) occ=1.000 0.8160315E-01 ( 2.221eV) occ=1.000 0.8149427E-01 ( 2.218eV) occ=1.000 -0.4065150E-01 ( -1.106eV) occ=1.000 -0.1427697E+00 ( -3.885eV) occ=1.000 -0.5315348E+00 ( -14.464eV) occ=1.000 -0.5736051E+00 ( -15.609eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.185> orbital energies: 0.9425839E-01 ( 2.565eV) occ=1.000 0.6387816E-01 ( 1.738eV) occ=1.000 0.4402989E-01 ( 1.198eV) occ=1.000 0.2130271E-01 ( 0.580eV) occ=1.000 -0.6504894E-01 ( -1.770eV) occ=1.000 -0.1217868E+00 ( -3.314eV) occ=1.000 -0.5280175E+00 ( -14.368eV) occ=1.000 -0.5527939E+00 ( -15.042eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9584097E-01 ( 2.608eV) occ=1.000 0.6483768E-01 ( 1.764eV) occ=1.000 0.4541900E-01 ( 1.236eV) occ=1.000 0.1809466E-01 ( 0.492eV) occ=1.000 -0.6431270E-01 ( -1.750eV) occ=1.000 -0.1218665E+00 ( -3.316eV) occ=1.000 -0.5274517E+00 ( -14.353eV) occ=1.000 -0.5536004E+00 ( -15.064eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9214116E-01 ( 2.507eV) occ=1.000 0.6558793E-01 ( 1.785eV) occ=1.000 0.4972699E-01 ( 1.353eV) occ=1.000 0.1696455E-01 ( 0.462eV) occ=1.000 -0.6912859E-01 ( -1.881eV) occ=1.000 -0.1180854E+00 ( -3.213eV) occ=1.000 -0.5287636E+00 ( -14.389eV) occ=1.000 -0.5522058E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5537598E-01 ( 1.507eV) occ=1.000 0.4382080E-01 ( 1.192eV) occ=1.000 0.4104367E-01 ( 1.117eV) occ=1.000 0.1329135E-02 ( 0.036eV) occ=1.000 -0.8915563E-01 ( -2.426eV) occ=1.000 -0.9245146E-01 ( -2.516eV) occ=1.000 -0.5333501E+00 ( -14.513eV) occ=1.000 -0.5348545E+00 ( -14.554eV) occ=1.000 Total BAND energy : -0.3439037889E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262177E+01 main loop : 0.996561E+00 epilogue : 0.385948E+00 total : 0.400428E+01 cputime/step: 0.301988E-01 ( 33 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.121826E+00 0.369170E-02 dot products : 0.298697E+00 0.905141E-02 geodesic : 0.914364E-01 0.277080E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.169423E+00 0.513402E-02 local pseudopotentials : 0.123978E-03 0.375690E-05 non-local pseudopotentials : 0.554955E-01 0.168168E-02 hartree potentials : 0.252557E-02 0.765324E-04 ion-ion interaction : 0.359702E-02 0.109001E-03 structure factors : 0.237393E-02 0.719373E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.115539E+00 0.350118E-02 queue fft : 0.559349E+00 0.169500E-01 queue fft (serial) : 0.132137E+00 0.400416E-02 queue fft (message passing): 0.416178E+00 0.126114E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:23 2012 <<< Line search: step= 1.00 grad=-6.2D-06 hess= 9.2D-07 energy= -34.390379 mode=downhill new step= 3.36 predicted energy= -34.390384 -------- Step 39 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00002168 3.08872594 0.00020460 2 O 8.0000 0.88220765 1.55676172 1.03458322 3 O 8.0000 1.80105241 -0.04012989 3.45332663 4 H 1.0000 0.88703217 1.53745036 1.97714648 5 H 1.0000 1.78716217 -0.02724878 2.51082784 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.670 -1.553 0.000 > a2=< 0.000 3.089 0.000 > a3=< 0.011 -0.020 4.488 > a= 3.089 b= 3.089 c= 4.488 alpha= 90.252 beta= 89.748 gamma= 120.178 omega= 37.0 reciprocal lattice vectors in a.u. b1=< 1.245 0.000 -0.003 > b2=< 0.626 1.076 0.003 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:23 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.139116E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.125872E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.269596E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.125912E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.268041E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.046 -2.934 0.000 > a2=< 0.000 5.837 0.000 > a3=< 0.022 -0.037 8.480 > reciprocal: b1=< 1.245 0.000 -0.003 > b2=< 0.626 1.076 0.003 > b3=< 0.000 0.000 0.741 > lattice: a= 5.837 b= 5.837 c= 8.481 alpha= 90.252 beta= 89.748 gamma= 120.178 volume : 249.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64447829 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.359 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.359 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.206 0.359 0.187> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.206 -0.359 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.359 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.359 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036059E+02 -0.19110E-05 0.60759E-04 20 -0.3439036468E+02 -0.99062E-07 0.43803E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:27 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036468E+02 ( -0.68781E+01/ion) total orbital energy: -0.2094331833E+01 ( -0.26179E+00/electron) hartree energy : 0.1093493235E+02 ( 0.13669E+01/electron) exc-corr energy : -0.8632630974E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2366665290E+02 ( -0.47333E+01/ion) K.S. kinetic energy : 0.2430885118E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1163973767E+02 ( -0.14550E+01/electron) K.S. V_nl energy : -0.1960903703E+01 ( -0.24511E+00/electron) K.S. V_Hart energy : 0.2186986471E+02 ( 0.27337E+01/electron) K.S. V_xc energy : -0.1093818338E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1097937551E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.359 0.185> orbital energies: 0.5535042E-01 ( 1.506eV) occ=1.000 0.4382032E-01 ( 1.192eV) occ=1.000 0.4100161E-01 ( 1.116eV) occ=1.000 0.7950384E-03 ( 0.022eV) occ=1.000 -0.8953060E-01 ( -2.436eV) occ=1.000 -0.9277169E-01 ( -2.524eV) occ=1.000 -0.5340186E+00 ( -14.531eV) occ=1.000 -0.5355813E+00 ( -14.574eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.359 0.186> orbital energies: 0.9381682E-01 ( 2.553eV) occ=1.000 0.6304037E-01 ( 1.715eV) occ=1.000 0.4405191E-01 ( 1.199eV) occ=1.000 0.2105236E-01 ( 0.573eV) occ=1.000 -0.6536134E-01 ( -1.779eV) occ=1.000 -0.1219288E+00 ( -3.318eV) occ=1.000 -0.5285956E+00 ( -14.384eV) occ=1.000 -0.5534061E+00 ( -15.059eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.206 0.359 0.187> orbital energies: 0.9343131E-01 ( 2.542eV) occ=1.000 0.6536222E-01 ( 1.779eV) occ=1.000 0.4963001E-01 ( 1.351eV) occ=1.000 0.1335810E-01 ( 0.363eV) occ=1.000 -0.6610557E-01 ( -1.799eV) occ=1.000 -0.1193539E+00 ( -3.248eV) occ=1.000 -0.5290108E+00 ( -14.395eV) occ=1.000 -0.5534063E+00 ( -15.059eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.184> orbital energies: 0.9167866E-01 ( 2.495eV) occ=1.000 0.6476041E-01 ( 1.762eV) occ=1.000 0.4974992E-01 ( 1.354eV) occ=1.000 0.1679379E-01 ( 0.457eV) occ=1.000 -0.6945483E-01 ( -1.890eV) occ=1.000 -0.1182740E+00 ( -3.218eV) occ=1.000 -0.5292925E+00 ( -14.403eV) occ=1.000 -0.5528597E+00 ( -15.044eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1043284E+00 ( 2.839eV) occ=1.000 0.1019019E+00 ( 2.773eV) occ=1.000 0.8064900E-01 ( 2.195eV) occ=1.000 0.8063743E-01 ( 2.194eV) occ=1.000 -0.4077006E-01 ( -1.109eV) occ=1.000 -0.1426302E+00 ( -3.881eV) occ=1.000 -0.5318413E+00 ( -14.472eV) occ=1.000 -0.5740755E+00 ( -15.622eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.186> orbital energies: 0.9381499E-01 ( 2.553eV) occ=1.000 0.6304203E-01 ( 1.715eV) occ=1.000 0.4404302E-01 ( 1.198eV) occ=1.000 0.2106431E-01 ( 0.573eV) occ=1.000 -0.6535575E-01 ( -1.778eV) occ=1.000 -0.1219356E+00 ( -3.318eV) occ=1.000 -0.5285968E+00 ( -14.384eV) occ=1.000 -0.5534059E+00 ( -15.059eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.206 -0.359 0.183> orbital energies: 0.9523362E-01 ( 2.591eV) occ=1.000 0.6388132E-01 ( 1.738eV) occ=1.000 0.4548336E-01 ( 1.238eV) occ=1.000 0.1796914E-01 ( 0.489eV) occ=1.000 -0.6459213E-01 ( -1.758eV) occ=1.000 -0.1220483E+00 ( -3.321eV) occ=1.000 -0.5279291E+00 ( -14.366eV) occ=1.000 -0.5542689E+00 ( -15.083eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.359 -0.184> orbital energies: 0.9168090E-01 ( 2.495eV) occ=1.000 0.6475777E-01 ( 1.762eV) occ=1.000 0.4974775E-01 ( 1.354eV) occ=1.000 0.1678451E-01 ( 0.457eV) occ=1.000 -0.6943680E-01 ( -1.889eV) occ=1.000 -0.1182824E+00 ( -3.219eV) occ=1.000 -0.5292906E+00 ( -14.403eV) occ=1.000 -0.5528604E+00 ( -15.044eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.359 -0.185> orbital energies: 0.5535035E-01 ( 1.506eV) occ=1.000 0.4382343E-01 ( 1.193eV) occ=1.000 0.4099858E-01 ( 1.116eV) occ=1.000 0.7950168E-03 ( 0.022eV) occ=1.000 -0.8953708E-01 ( -2.436eV) occ=1.000 -0.9276524E-01 ( -2.524eV) occ=1.000 -0.5340190E+00 ( -14.532eV) occ=1.000 -0.5355808E+00 ( -14.574eV) occ=1.000 Total BAND energy : -0.3439036468E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00006 0.00002 -0.00002 ) 2 O ( 0.00049 -0.00093 -0.00129 ) 3 O ( -0.00059 0.00090 0.00133 ) 4 H ( 0.00003 0.00001 0.00222 ) 5 H ( 0.00002 0.00004 -0.00231 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.399498E-02 |F|/nion = 0.798997E-03 max|Fatom|= 0.231333E-02 ( 0.119eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4298 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00099 0.00046 -0.00025 ) ( -0.00004 0.00087 0.00043 ) ( -0.00041 0.00041 -0.00105 ) =================================================== |S| = 0.19004E-02 pressure = 0.268E-03 au = 0.788E-01 Mbar = 0.788E+01 GPa = 0.777E+05 atm dE/da = 0.00087 dE/db = 0.00087 dE/dc = -0.00105 dE/dalpha = -0.00238 dE/dbeta = 0.00241 dE/dgamma = -0.00268 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258329E+01 main loop : 0.392897E+01 epilogue : 0.386034E+00 total : 0.689830E+01 cputime/step: 0.982243E-01 ( 40 evalulations, 18 linesearches) Time spent doing total step FFTs : 0.155167E+00 0.387918E-02 dot products : 0.711919E+00 0.177980E-01 geodesic : 0.115801E+00 0.289502E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.208936E+00 0.522340E-02 local pseudopotentials : 0.151229E-02 0.378072E-04 non-local pseudopotentials : 0.921435E-01 0.230359E-02 hartree potentials : 0.316644E-02 0.791609E-04 ion-ion interaction : 0.191360E-01 0.478399E-03 structure factors : 0.342653E-02 0.856632E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.145628E+00 0.364071E-02 queue fft : 0.679291E+00 0.169823E-01 queue fft (serial) : 0.160136E+00 0.400340E-02 queue fft (message passing): 0.505939E+00 0.126485E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:30 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 39 -34.39036468 9.0D-06 0.01962 0.00730 0.00919 0.03459 476.7 Forcing step in negative mode 1 eval=-2.0D-02 grad=-1.1D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:30 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4317 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4317 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4317 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.157564E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.295756E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.286415E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.157549E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.283248E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.141708E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.023 -2.926 0.000 > a2=< 0.000 5.813 0.000 > a3=< 0.023 -0.040 8.491 > reciprocal: b1=< 1.251 0.000 -0.003 > b2=< 0.630 1.081 0.003 > b3=< 0.000 0.000 0.740 > lattice: a= 5.813 b= 5.813 c= 8.491 alpha= 90.268 beta= 89.732 gamma= 120.224 volume : 247.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.64092858 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.187> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:33 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439035133E+02 -0.57441E-05 0.44807E-03 20 -0.3439036459E+02 -0.19351E-06 0.29848E-06 30 -0.3439036493E+02 -0.81360E-07 0.21701E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036493E+02 ( -0.68781E+01/ion) total orbital energy: -0.2061290217E+01 ( -0.25766E+00/electron) hartree energy : 0.1088186929E+02 ( 0.13602E+01/electron) exc-corr energy : -0.8636301591E+01 ( -0.10795E+01/electron) ion-ion energy : -0.2375372034E+02 ( -0.47507E+01/ion) K.S. kinetic energy : 0.2432141145E+02 ( 0.30402E+01/electron) K.S. V_l energy : -0.1159499908E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1961642004E+01 ( -0.24521E+00/electron) K.S. V_Hart energy : 0.2176373857E+02 ( 0.27205E+01/electron) K.S. V_xc energy : -0.1094281651E+02 ( -0.13679E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1124819183E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.360 0.185> orbital energies: 0.5700776E-01 ( 1.551eV) occ=1.000 0.4561217E-01 ( 1.241eV) occ=1.000 0.4245678E-01 ( 1.155eV) occ=1.000 0.2792767E-02 ( 0.076eV) occ=1.000 -0.8755740E-01 ( -2.383eV) occ=1.000 -0.9115432E-01 ( -2.480eV) occ=1.000 -0.5314396E+00 ( -14.461eV) occ=1.000 -0.5331495E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.186> orbital energies: 0.9623463E-01 ( 2.619eV) occ=1.000 0.6575485E-01 ( 1.789eV) occ=1.000 0.4557576E-01 ( 1.240eV) occ=1.000 0.2295691E-01 ( 0.625eV) occ=1.000 -0.6343731E-01 ( -1.726eV) occ=1.000 -0.1205038E+00 ( -3.279eV) occ=1.000 -0.5261322E+00 ( -14.317eV) occ=1.000 -0.5512779E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.187> orbital energies: 0.9605333E-01 ( 2.614eV) occ=1.000 0.6830543E-01 ( 1.859eV) occ=1.000 0.5129709E-01 ( 1.396eV) occ=1.000 0.1472263E-01 ( 0.401eV) occ=1.000 -0.6390531E-01 ( -1.739eV) occ=1.000 -0.1180137E+00 ( -3.211eV) occ=1.000 -0.5265543E+00 ( -14.328eV) occ=1.000 -0.5513484E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.184> orbital energies: 0.9403723E-01 ( 2.559eV) occ=1.000 0.6750842E-01 ( 1.837eV) occ=1.000 0.5148025E-01 ( 1.401eV) occ=1.000 0.1851161E-01 ( 0.504eV) occ=1.000 -0.6765784E-01 ( -1.841eV) occ=1.000 -0.1167179E+00 ( -3.176eV) occ=1.000 -0.5268505E+00 ( -14.336eV) occ=1.000 -0.5507145E+00 ( -14.986eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1072969E+00 ( 2.920eV) occ=1.000 0.1045690E+00 ( 2.845eV) occ=1.000 0.8362852E-01 ( 2.276eV) occ=1.000 0.8352349E-01 ( 2.273eV) occ=1.000 -0.3876616E-01 ( -1.055eV) occ=1.000 -0.1415588E+00 ( -3.852eV) occ=1.000 -0.5296935E+00 ( -14.414eV) occ=1.000 -0.5724638E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.186> orbital energies: 0.9623197E-01 ( 2.619eV) occ=1.000 0.6575294E-01 ( 1.789eV) occ=1.000 0.4557052E-01 ( 1.240eV) occ=1.000 0.2296263E-01 ( 0.625eV) occ=1.000 -0.6343387E-01 ( -1.726eV) occ=1.000 -0.1205057E+00 ( -3.279eV) occ=1.000 -0.5261328E+00 ( -14.317eV) occ=1.000 -0.5512767E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9788207E-01 ( 2.664eV) occ=1.000 0.6679717E-01 ( 1.818eV) occ=1.000 0.4722385E-01 ( 1.285eV) occ=1.000 0.1952930E-01 ( 0.531eV) occ=1.000 -0.6274058E-01 ( -1.707eV) occ=1.000 -0.1205870E+00 ( -3.281eV) occ=1.000 -0.5254409E+00 ( -14.298eV) occ=1.000 -0.5522335E+00 ( -15.027eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9404494E-01 ( 2.559eV) occ=1.000 0.6750942E-01 ( 1.837eV) occ=1.000 0.5147706E-01 ( 1.401eV) occ=1.000 0.1850530E-01 ( 0.504eV) occ=1.000 -0.6765103E-01 ( -1.841eV) occ=1.000 -0.1167225E+00 ( -3.176eV) occ=1.000 -0.5268504E+00 ( -14.336eV) occ=1.000 -0.5507156E+00 ( -14.986eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.360 -0.185> orbital energies: 0.5700783E-01 ( 1.551eV) occ=1.000 0.4561443E-01 ( 1.241eV) occ=1.000 0.4245470E-01 ( 1.155eV) occ=1.000 0.2792653E-02 ( 0.076eV) occ=1.000 -0.8756013E-01 ( -2.383eV) occ=1.000 -0.9115170E-01 ( -2.480eV) occ=1.000 -0.5314396E+00 ( -14.461eV) occ=1.000 -0.5331495E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439036493E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258493E+01 main loop : 0.156977E+01 epilogue : 0.381302E+00 total : 0.453600E+01 cputime/step: 0.301878E-01 ( 52 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.189646E+00 0.364704E-02 dot products : 0.372864E+00 0.717046E-02 geodesic : 0.148078E+00 0.284765E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.266679E+00 0.512844E-02 local pseudopotentials : 0.123024E-03 0.236585E-05 non-local pseudopotentials : 0.879045E-01 0.169047E-02 hartree potentials : 0.397372E-02 0.764177E-04 ion-ion interaction : 0.540209E-02 0.103886E-03 structure factors : 0.352358E-02 0.677612E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.178139E+00 0.342576E-02 queue fft : 0.879491E+00 0.169133E-01 queue fft (serial) : 0.209484E+00 0.402854E-02 queue fft (message passing): 0.652795E+00 0.125537E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:35 2012 <<< Line search: step= 0.50 grad=-1.1D-04 hess= 2.2D-04 energy= -34.390365 mode=downhill new step= 0.25 predicted energy= -34.390379 -------- Step 40 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66407287 1.53166077 0.00017504 2 O 8.0000 0.87969042 1.55398829 1.03635426 3 O 8.0000 1.79766870 -0.04221590 3.45429747 4 H 1.0000 0.88516259 1.53345922 1.97943023 5 H 1.0000 1.78314724 -0.02824604 2.51124599 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.551 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.012 -0.020 4.490 > a= 3.082 b= 3.082 c= 4.490 alpha= 90.260 beta= 89.739 gamma= 120.201 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.003 > b2=< 0.628 1.079 0.003 > b3=< 0.000 0.000 0.740 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:35 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4308 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.127369E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.127385E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.930 0.000 > a2=< 0.000 5.825 0.000 > a3=< 0.022 -0.039 8.486 > reciprocal: b1=< 1.248 0.000 -0.003 > b2=< 0.628 1.079 0.003 > b3=< 0.000 0.000 0.740 > lattice: a= 5.825 b= 5.825 c= 8.486 alpha= 90.260 beta= 89.739 gamma= 120.201 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64270390 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.187> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:38 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038000E+02 -0.14521E-05 0.11051E-03 20 -0.3439038316E+02 -0.77827E-07 0.63220E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:39 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038316E+02 ( -0.68781E+01/ion) total orbital energy: -0.2077867599E+01 ( -0.25973E+00/electron) hartree energy : 0.1090823352E+02 ( 0.13635E+01/electron) exc-corr energy : -0.8634458376E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2371031267E+02 ( -0.47421E+01/ion) K.S. kinetic energy : 0.2431499417E+02 ( 0.30394E+01/electron) K.S. V_l energy : -0.1161723183E+02 ( -0.14522E+01/electron) K.S. V_nl energy : -0.1961176867E+01 ( -0.24515E+00/electron) K.S. V_Hart energy : 0.2181646703E+02 ( 0.27271E+01/electron) K.S. V_xc energy : -0.1094048900E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1111425585E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5617386E-01 ( 1.529eV) occ=1.000 0.4471261E-01 ( 1.217eV) occ=1.000 0.4172295E-01 ( 1.135eV) occ=1.000 0.1789733E-02 ( 0.049eV) occ=1.000 -0.8854399E-01 ( -2.409eV) occ=1.000 -0.9196447E-01 ( -2.503eV) occ=1.000 -0.5327317E+00 ( -14.496eV) occ=1.000 -0.5343682E+00 ( -14.541eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9502102E-01 ( 2.586eV) occ=1.000 0.6439412E-01 ( 1.752eV) occ=1.000 0.4480777E-01 ( 1.219eV) occ=1.000 0.2200169E-01 ( 0.599eV) occ=1.000 -0.6440032E-01 ( -1.752eV) occ=1.000 -0.1212174E+00 ( -3.299eV) occ=1.000 -0.5273664E+00 ( -14.350eV) occ=1.000 -0.5523442E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.187> orbital energies: 0.9473370E-01 ( 2.578eV) occ=1.000 0.6682760E-01 ( 1.818eV) occ=1.000 0.5045212E-01 ( 1.373eV) occ=1.000 0.1403299E-01 ( 0.382eV) occ=1.000 -0.6500537E-01 ( -1.769eV) occ=1.000 -0.1186853E+00 ( -3.230eV) occ=1.000 -0.5277849E+00 ( -14.362eV) occ=1.000 -0.5523795E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9285040E-01 ( 2.527eV) occ=1.000 0.6612931E-01 ( 1.799eV) occ=1.000 0.5060765E-01 ( 1.377eV) occ=1.000 0.1764844E-01 ( 0.480eV) occ=1.000 -0.6855871E-01 ( -1.866eV) occ=1.000 -0.1174963E+00 ( -3.197eV) occ=1.000 -0.5280740E+00 ( -14.370eV) occ=1.000 -0.5517894E+00 ( -15.015eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058045E+00 ( 2.879eV) occ=1.000 0.1032281E+00 ( 2.809eV) occ=1.000 0.8212605E-01 ( 2.235eV) occ=1.000 0.8207835E-01 ( 2.233eV) occ=1.000 -0.3976831E-01 ( -1.082eV) occ=1.000 -0.1420942E+00 ( -3.867eV) occ=1.000 -0.5307688E+00 ( -14.443eV) occ=1.000 -0.5732709E+00 ( -15.600eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.186> orbital energies: 0.9501880E-01 ( 2.586eV) occ=1.000 0.6439401E-01 ( 1.752eV) occ=1.000 0.4480068E-01 ( 1.219eV) occ=1.000 0.2201048E-01 ( 0.599eV) occ=1.000 -0.6439580E-01 ( -1.752eV) occ=1.000 -0.1212218E+00 ( -3.299eV) occ=1.000 -0.5273673E+00 ( -14.351eV) occ=1.000 -0.5523434E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9655155E-01 ( 2.627eV) occ=1.000 0.6533430E-01 ( 1.778eV) occ=1.000 0.4635469E-01 ( 1.261eV) occ=1.000 0.1874409E-01 ( 0.510eV) occ=1.000 -0.6366644E-01 ( -1.732eV) occ=1.000 -0.1213169E+00 ( -3.301eV) occ=1.000 -0.5266871E+00 ( -14.332eV) occ=1.000 -0.5532531E+00 ( -15.055eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9285303E-01 ( 2.527eV) occ=1.000 0.6612860E-01 ( 1.799eV) occ=1.000 0.5060636E-01 ( 1.377eV) occ=1.000 0.1764137E-01 ( 0.480eV) occ=1.000 -0.6854575E-01 ( -1.865eV) occ=1.000 -0.1175028E+00 ( -3.197eV) occ=1.000 -0.5280730E+00 ( -14.370eV) occ=1.000 -0.5517901E+00 ( -15.015eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5617381E-01 ( 1.529eV) occ=1.000 0.4471530E-01 ( 1.217eV) occ=1.000 0.4172037E-01 ( 1.135eV) occ=1.000 0.1789707E-02 ( 0.049eV) occ=1.000 -0.8854854E-01 ( -2.410eV) occ=1.000 -0.9195996E-01 ( -2.502eV) occ=1.000 -0.5327320E+00 ( -14.496eV) occ=1.000 -0.5343679E+00 ( -14.541eV) occ=1.000 Total BAND energy : -0.3439038316E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00007 0.00002 -0.00002 ) 2 O ( 0.00045 -0.00089 -0.00080 ) 3 O ( -0.00056 0.00085 0.00083 ) 4 H ( 0.00002 0.00004 0.00164 ) 5 H ( 0.00003 0.00002 -0.00171 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.299773E-02 |F|/nion = 0.599546E-03 max|Fatom|= 0.170885E-02 ( 0.088eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4308 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4308 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4308 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 -0.00006 -0.00026 ) ( -0.00007 0.00004 0.00046 ) ( -0.00044 0.00044 -0.00083 ) =================================================== |S| = 0.11661E-02 pressure = -.260E-03 au = -.765E-01 Mbar = -.765E+01 GPa = -.755E+05 atm dE/da = 0.00004 dE/db = 0.00004 dE/dc = -0.00083 dE/dalpha = -0.00255 dE/dbeta = 0.00257 dE/dgamma = 0.00033 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.289586E+01 main loop : 0.391954E+01 epilogue : 0.388538E+00 total : 0.720394E+01 cputime/step: 0.979885E-01 ( 40 evalulations, 18 linesearches) Time spent doing total step FFTs : 0.157410E+00 0.393525E-02 dot products : 0.730611E+00 0.182653E-01 geodesic : 0.116328E+00 0.290821E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.209059E+00 0.522649E-02 local pseudopotentials : 0.150919E-02 0.377297E-04 non-local pseudopotentials : 0.917869E-01 0.229467E-02 hartree potentials : 0.315690E-02 0.789225E-04 ion-ion interaction : 0.191159E-01 0.477898E-03 structure factors : 0.339458E-02 0.848644E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.145029E+00 0.362573E-02 queue fft : 0.678039E+00 0.169510E-01 queue fft (serial) : 0.160970E+00 0.402424E-02 queue fft (message passing): 0.503608E+00 0.125902E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:42 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 40 -34.39038316 -1.8D-05 0.01450 0.00542 0.00394 0.01225 488.5 Taking step in negative mode 1 eval=-1.9D-02 grad=-3.0D-04 step= 1.6D-02 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4315 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4315 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4315 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.292959E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.143556E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.032 -2.929 0.000 > a2=< 0.000 5.822 0.000 > a3=< 0.023 -0.041 8.500 > reciprocal: b1=< 1.249 0.000 -0.003 > b2=< 0.628 1.079 0.003 > b3=< 0.000 0.000 0.739 > lattice: a= 5.822 b= 5.822 c= 8.500 alpha= 90.274 beta= 89.725 gamma= 120.199 volume : 249.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.64132093 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.187> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:45 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038535E+02 -0.44287E-06 0.21609E-04 20 -0.3439038609E+02 -0.95052E-07 0.56716E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:46 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038609E+02 ( -0.68781E+01/ion) total orbital energy: -0.2079332447E+01 ( -0.25992E+00/electron) hartree energy : 0.1090600572E+02 ( 0.13633E+01/electron) exc-corr energy : -0.8632845928E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2371058017E+02 ( -0.47421E+01/ion) K.S. kinetic energy : 0.2430872948E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1161528133E+02 ( -0.14519E+01/electron) K.S. V_nl energy : -0.1959540458E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2181201144E+02 ( 0.27265E+01/electron) K.S. V_xc energy : -0.1093837817E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1111201027E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.185> orbital energies: 0.5584223E-01 ( 1.520eV) occ=1.000 0.4444234E-01 ( 1.209eV) occ=1.000 0.4137434E-01 ( 1.126eV) occ=1.000 0.1760009E-02 ( 0.048eV) occ=1.000 -0.8859539E-01 ( -2.411eV) occ=1.000 -0.9205969E-01 ( -2.505eV) occ=1.000 -0.5325789E+00 ( -14.492eV) occ=1.000 -0.5342382E+00 ( -14.537eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9484255E-01 ( 2.581eV) occ=1.000 0.6444097E-01 ( 1.754eV) occ=1.000 0.4443479E-01 ( 1.209eV) occ=1.000 0.2181249E-01 ( 0.594eV) occ=1.000 -0.6454502E-01 ( -1.756eV) occ=1.000 -0.1213273E+00 ( -3.302eV) occ=1.000 -0.5273096E+00 ( -14.349eV) occ=1.000 -0.5521803E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.187> orbital energies: 0.9457227E-01 ( 2.573eV) occ=1.000 0.6685528E-01 ( 1.819eV) occ=1.000 0.5011079E-01 ( 1.364eV) occ=1.000 0.1377211E-01 ( 0.375eV) occ=1.000 -0.6508618E-01 ( -1.771eV) occ=1.000 -0.1188121E+00 ( -3.233eV) occ=1.000 -0.5277216E+00 ( -14.360eV) occ=1.000 -0.5522201E+00 ( -15.027eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9267632E-01 ( 2.522eV) occ=1.000 0.6616867E-01 ( 1.801eV) occ=1.000 0.5025341E-01 ( 1.367eV) occ=1.000 0.1745052E-01 ( 0.475eV) occ=1.000 -0.6872222E-01 ( -1.870eV) occ=1.000 -0.1175985E+00 ( -3.200eV) occ=1.000 -0.5280094E+00 ( -14.368eV) occ=1.000 -0.5516304E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056960E+00 ( 2.876eV) occ=1.000 0.1031123E+00 ( 2.806eV) occ=1.000 0.8216031E-01 ( 2.236eV) occ=1.000 0.8212012E-01 ( 2.235eV) occ=1.000 -0.4006160E-01 ( -1.090eV) occ=1.000 -0.1423067E+00 ( -3.872eV) occ=1.000 -0.5307952E+00 ( -14.444eV) occ=1.000 -0.5731312E+00 ( -15.596eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.186> orbital energies: 0.9483878E-01 ( 2.581eV) occ=1.000 0.6443810E-01 ( 1.753eV) occ=1.000 0.4442846E-01 ( 1.209eV) occ=1.000 0.2182057E-01 ( 0.594eV) occ=1.000 -0.6454115E-01 ( -1.756eV) occ=1.000 -0.1213297E+00 ( -3.302eV) occ=1.000 -0.5273103E+00 ( -14.349eV) occ=1.000 -0.5521788E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9636856E-01 ( 2.622eV) occ=1.000 0.6537409E-01 ( 1.779eV) occ=1.000 0.4604189E-01 ( 1.253eV) occ=1.000 0.1851900E-01 ( 0.504eV) occ=1.000 -0.6383591E-01 ( -1.737eV) occ=1.000 -0.1214121E+00 ( -3.304eV) occ=1.000 -0.5266114E+00 ( -14.330eV) occ=1.000 -0.5531048E+00 ( -15.051eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9267905E-01 ( 2.522eV) occ=1.000 0.6617076E-01 ( 1.801eV) occ=1.000 0.5025047E-01 ( 1.367eV) occ=1.000 0.1744196E-01 ( 0.475eV) occ=1.000 -0.6871317E-01 ( -1.870eV) occ=1.000 -0.1176046E+00 ( -3.200eV) occ=1.000 -0.5280093E+00 ( -14.368eV) occ=1.000 -0.5516316E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.185> orbital energies: 0.5584217E-01 ( 1.520eV) occ=1.000 0.4444501E-01 ( 1.209eV) occ=1.000 0.4137180E-01 ( 1.126eV) occ=1.000 0.1759967E-02 ( 0.048eV) occ=1.000 -0.8859877E-01 ( -2.411eV) occ=1.000 -0.9205634E-01 ( -2.505eV) occ=1.000 -0.5325791E+00 ( -14.492eV) occ=1.000 -0.5342380E+00 ( -14.537eV) occ=1.000 Total BAND energy : -0.3439038609E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260017E+01 main loop : 0.970256E+00 epilogue : 0.387616E+00 total : 0.395804E+01 cputime/step: 0.303205E-01 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.118474E+00 0.370232E-02 dot products : 0.301570E+00 0.942407E-02 geodesic : 0.897984E-01 0.280620E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.164114E+00 0.512855E-02 local pseudopotentials : 0.123024E-03 0.384450E-05 non-local pseudopotentials : 0.540540E-01 0.168919E-02 hartree potentials : 0.248313E-02 0.775978E-04 ion-ion interaction : 0.360107E-02 0.112534E-03 structure factors : 0.229525E-02 0.717266E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.111024E+00 0.346950E-02 queue fft : 0.543113E+00 0.169723E-01 queue fft (serial) : 0.129290E+00 0.404032E-02 queue fft (message passing): 0.403232E+00 0.126010E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:46 2012 <<< Line search: step= 0.90 grad=-1.2D-05 hess= 9.7D-06 energy= -34.390386 mode=downhill new step= 0.62 predicted energy= -34.390387 -------- Step 41 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66327931 1.53126744 0.00016049 2 O 8.0000 0.87939362 1.55367795 1.03780122 3 O 8.0000 1.79767959 -0.04303965 3.45815253 4 H 1.0000 0.88509117 1.53267641 1.98176289 5 H 1.0000 1.78288938 -0.02866948 2.51421612 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.663 -1.550 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.012 -0.021 4.496 > a= 3.082 b= 3.082 c= 4.496 alpha= 90.270 beta= 89.730 gamma= 120.200 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.003 > b2=< 0.628 1.079 0.003 > b3=< 0.000 0.000 0.740 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:46 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4312 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4312 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4312 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.929 0.000 > a2=< 0.000 5.823 0.000 > a3=< 0.023 -0.040 8.496 > reciprocal: b1=< 1.248 0.000 -0.003 > b2=< 0.628 1.079 0.003 > b3=< 0.000 0.000 0.740 > lattice: a= 5.823 b= 5.823 c= 8.496 alpha= 90.270 beta= 89.730 gamma= 120.200 volume : 249.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.64175638 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.187> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:49 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038751E+02 -0.33777E-07 0.21493E-05 20 -0.3439038753E+02 -0.21119E-07 0.88447E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:49 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038753E+02 ( -0.68781E+01/ion) total orbital energy: -0.2078925916E+01 ( -0.25987E+00/electron) hartree energy : 0.1090665254E+02 ( 0.13633E+01/electron) exc-corr energy : -0.8633344387E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2371049494E+02 ( -0.47421E+01/ion) K.S. kinetic energy : 0.2431062089E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1161584584E+02 ( -0.14520E+01/electron) K.S. V_nl energy : -0.1959982273E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2181330508E+02 ( 0.27267E+01/electron) K.S. V_xc energy : -0.1093903025E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1111264618E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5594218E-01 ( 1.522eV) occ=1.000 0.4452343E-01 ( 1.212eV) occ=1.000 0.4148010E-01 ( 1.129eV) occ=1.000 0.1766505E-02 ( 0.048eV) occ=1.000 -0.8858133E-01 ( -2.410eV) occ=1.000 -0.9203170E-01 ( -2.504eV) occ=1.000 -0.5326316E+00 ( -14.494eV) occ=1.000 -0.5342838E+00 ( -14.539eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9489485E-01 ( 2.582eV) occ=1.000 0.6442303E-01 ( 1.753eV) occ=1.000 0.4454846E-01 ( 1.212eV) occ=1.000 0.2186910E-01 ( 0.595eV) occ=1.000 -0.6450166E-01 ( -1.755eV) occ=1.000 -0.1212945E+00 ( -3.301eV) occ=1.000 -0.5273321E+00 ( -14.350eV) occ=1.000 -0.5522363E+00 ( -15.027eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.187> orbital energies: 0.9462098E-01 ( 2.575eV) occ=1.000 0.6684381E-01 ( 1.819eV) occ=1.000 0.5021588E-01 ( 1.366eV) occ=1.000 0.1385209E-01 ( 0.377eV) occ=1.000 -0.6506282E-01 ( -1.770eV) occ=1.000 -0.1187739E+00 ( -3.232eV) occ=1.000 -0.5277462E+00 ( -14.361eV) occ=1.000 -0.5522747E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9272628E-01 ( 2.523eV) occ=1.000 0.6615306E-01 ( 1.800eV) occ=1.000 0.5035999E-01 ( 1.370eV) occ=1.000 0.1750833E-01 ( 0.476eV) occ=1.000 -0.6867374E-01 ( -1.869eV) occ=1.000 -0.1175683E+00 ( -3.199eV) occ=1.000 -0.5280345E+00 ( -14.369eV) occ=1.000 -0.5516850E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057267E+00 ( 2.877eV) occ=1.000 0.1031448E+00 ( 2.807eV) occ=1.000 0.8214645E-01 ( 2.235eV) occ=1.000 0.8210353E-01 ( 2.234eV) occ=1.000 -0.3997177E-01 ( -1.088eV) occ=1.000 -0.1422415E+00 ( -3.871eV) occ=1.000 -0.5307915E+00 ( -14.444eV) occ=1.000 -0.5731794E+00 ( -15.597eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.186> orbital energies: 0.9489158E-01 ( 2.582eV) occ=1.000 0.6442104E-01 ( 1.753eV) occ=1.000 0.4454187E-01 ( 1.212eV) occ=1.000 0.2187739E-01 ( 0.595eV) occ=1.000 -0.6449758E-01 ( -1.755eV) occ=1.000 -0.1212976E+00 ( -3.301eV) occ=1.000 -0.5273329E+00 ( -14.350eV) occ=1.000 -0.5522350E+00 ( -15.027eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9642263E-01 ( 2.624eV) occ=1.000 0.6535868E-01 ( 1.779eV) occ=1.000 0.4613647E-01 ( 1.255eV) occ=1.000 0.1858643E-01 ( 0.506eV) occ=1.000 -0.6378464E-01 ( -1.736eV) occ=1.000 -0.1213840E+00 ( -3.303eV) occ=1.000 -0.5266399E+00 ( -14.331eV) occ=1.000 -0.5531559E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9272994E-01 ( 2.523eV) occ=1.000 0.6615429E-01 ( 1.800eV) occ=1.000 0.5035895E-01 ( 1.370eV) occ=1.000 0.1750157E-01 ( 0.476eV) occ=1.000 -0.6866267E-01 ( -1.868eV) occ=1.000 -0.1175744E+00 ( -3.199eV) occ=1.000 -0.5280340E+00 ( -14.369eV) occ=1.000 -0.5516860E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5594211E-01 ( 1.522eV) occ=1.000 0.4452611E-01 ( 1.212eV) occ=1.000 0.4147753E-01 ( 1.129eV) occ=1.000 0.1766468E-02 ( 0.048eV) occ=1.000 -0.8858509E-01 ( -2.411eV) occ=1.000 -0.9202798E-01 ( -2.504eV) occ=1.000 -0.5326318E+00 ( -14.494eV) occ=1.000 -0.5342836E+00 ( -14.539eV) occ=1.000 Total BAND energy : -0.3439038753E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00001 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00007 0.00003 -0.00002 ) 2 O ( 0.00052 -0.00101 -0.00033 ) 3 O ( -0.00063 0.00096 0.00037 ) 4 H ( 0.00001 0.00006 0.00085 ) 5 H ( 0.00004 0.00001 -0.00091 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.210651E-02 |F|/nion = 0.421301E-03 max|Fatom|= 0.120564E-02 ( 0.062eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4312 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4312 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4312 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00005 -0.00026 ) ( -0.00006 0.00003 0.00045 ) ( -0.00043 0.00043 -0.00030 ) =================================================== |S| = 0.85736E-03 pressure = -.875E-04 au = -.257E-01 Mbar = -.257E+01 GPa = -.254E+05 atm dE/da = 0.00003 dE/db = 0.00003 dE/dc = -0.00030 dE/dalpha = -0.00251 dE/dbeta = 0.00252 dE/dgamma = 0.00032 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258339E+01 main loop : 0.350892E+01 epilogue : 0.389736E+00 total : 0.648205E+01 cputime/step: 0.129960E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.107725E+00 0.398982E-02 dot products : 0.666109E+00 0.246707E-01 geodesic : 0.718095E-01 0.265961E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142453E+00 0.527605E-02 local pseudopotentials : 0.153613E-02 0.568937E-04 non-local pseudopotentials : 0.715578E-01 0.265029E-02 hartree potentials : 0.210571E-02 0.779894E-04 ion-ion interaction : 0.190840E-01 0.706814E-03 structure factors : 0.268576E-02 0.994725E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101461E+00 0.375782E-02 queue fft : 0.458378E+00 0.169770E-01 queue fft (serial) : 0.109192E+00 0.404415E-02 queue fft (message passing): 0.340152E+00 0.125982E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:52 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 41 -34.39038753 -4.4D-06 0.00777 0.00363 0.00229 0.01017 499.0 Forcing step in negative mode 1 eval=-3.9D-01 grad= 8.4D-04 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4309 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4309 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4309 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.128628E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.142192E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.128636E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.928 0.000 > a2=< 0.000 5.823 0.000 > a3=< 0.030 -0.051 8.488 > reciprocal: b1=< 1.248 0.000 -0.004 > b2=< 0.628 1.079 0.004 > b3=< 0.000 0.000 0.740 > lattice: a= 5.823 b= 5.823 c= 8.488 alpha= 90.347 beta= 89.653 gamma= 120.189 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64237141 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.188> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:13:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439030579E+02 -0.14620E-04 0.10405E-02 20 -0.3439034275E+02 -0.64861E-06 0.20711E-05 30 -0.3439034443E+02 -0.89124E-07 0.14766E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:13:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034443E+02 ( -0.68781E+01/ion) total orbital energy: -0.2062191994E+01 ( -0.25777E+00/electron) hartree energy : 0.1087308578E+02 ( 0.13591E+01/electron) exc-corr energy : -0.8628014382E+01 ( -0.10785E+01/electron) ion-ion energy : -0.2375928173E+02 ( -0.47519E+01/ion) K.S. kinetic energy : 0.2428829599E+02 ( 0.30360E+01/electron) K.S. V_l energy : -0.1158497632E+02 ( -0.14481E+01/electron) K.S. V_nl energy : -0.1952518422E+01 ( -0.24406E+00/electron) K.S. V_Hart energy : 0.2174617156E+02 ( 0.27183E+01/electron) K.S. V_xc energy : -0.1093222946E+02 ( -0.13665E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121343646E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5652028E-01 ( 1.538eV) occ=1.000 0.4551492E-01 ( 1.239eV) occ=1.000 0.4190553E-01 ( 1.140eV) occ=1.000 0.2317587E-02 ( 0.063eV) occ=1.000 -0.8732217E-01 ( -2.376eV) occ=1.000 -0.9130253E-01 ( -2.484eV) occ=1.000 -0.5306027E+00 ( -14.439eV) occ=1.000 -0.5326388E+00 ( -14.494eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9550989E-01 ( 2.599eV) occ=1.000 0.6512540E-01 ( 1.772eV) occ=1.000 0.4514481E-01 ( 1.228eV) occ=1.000 0.2278024E-01 ( 0.620eV) occ=1.000 -0.6363449E-01 ( -1.732eV) occ=1.000 -0.1202015E+00 ( -3.271eV) occ=1.000 -0.5253968E+00 ( -14.297eV) occ=1.000 -0.5505859E+00 ( -14.982eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.188> orbital energies: 0.9538074E-01 ( 2.595eV) occ=1.000 0.6744551E-01 ( 1.835eV) occ=1.000 0.5103454E-01 ( 1.389eV) occ=1.000 0.1389905E-01 ( 0.378eV) occ=1.000 -0.6358268E-01 ( -1.730eV) occ=1.000 -0.1177018E+00 ( -3.203eV) occ=1.000 -0.5256805E+00 ( -14.305eV) occ=1.000 -0.5507519E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9327867E-01 ( 2.538eV) occ=1.000 0.6687479E-01 ( 1.820eV) occ=1.000 0.5118439E-01 ( 1.393eV) occ=1.000 0.1821657E-01 ( 0.496eV) occ=1.000 -0.6785889E-01 ( -1.847eV) occ=1.000 -0.1164321E+00 ( -3.168eV) occ=1.000 -0.5260557E+00 ( -14.315eV) occ=1.000 -0.5500716E+00 ( -14.968eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1065052E+00 ( 2.898eV) occ=1.000 0.1035859E+00 ( 2.819eV) occ=1.000 0.8294248E-01 ( 2.257eV) occ=1.000 0.8281403E-01 ( 2.254eV) occ=1.000 -0.3875214E-01 ( -1.055eV) occ=1.000 -0.1410250E+00 ( -3.838eV) occ=1.000 -0.5287495E+00 ( -14.388eV) occ=1.000 -0.5717741E+00 ( -15.559eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9550565E-01 ( 2.599eV) occ=1.000 0.6512054E-01 ( 1.772eV) occ=1.000 0.4514196E-01 ( 1.228eV) occ=1.000 0.2278318E-01 ( 0.620eV) occ=1.000 -0.6363327E-01 ( -1.732eV) occ=1.000 -0.1201998E+00 ( -3.271eV) occ=1.000 -0.5253963E+00 ( -14.297eV) occ=1.000 -0.5505845E+00 ( -14.982eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9713956E-01 ( 2.643eV) occ=1.000 0.6600063E-01 ( 1.796eV) occ=1.000 0.4703080E-01 ( 1.280eV) occ=1.000 0.1901297E-01 ( 0.517eV) occ=1.000 -0.6266153E-01 ( -1.705eV) occ=1.000 -0.1203238E+00 ( -3.274eV) occ=1.000 -0.5244798E+00 ( -14.272eV) occ=1.000 -0.5517052E+00 ( -15.013eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9328153E-01 ( 2.538eV) occ=1.000 0.6687957E-01 ( 1.820eV) occ=1.000 0.5118263E-01 ( 1.393eV) occ=1.000 0.1821392E-01 ( 0.496eV) occ=1.000 -0.6786056E-01 ( -1.847eV) occ=1.000 -0.1164344E+00 ( -3.168eV) occ=1.000 -0.5260566E+00 ( -14.315eV) occ=1.000 -0.5500729E+00 ( -14.968eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5652004E-01 ( 1.538eV) occ=1.000 0.4551731E-01 ( 1.239eV) occ=1.000 0.4190342E-01 ( 1.140eV) occ=1.000 0.2317541E-02 ( 0.063eV) occ=1.000 -0.8732217E-01 ( -2.376eV) occ=1.000 -0.9130250E-01 ( -2.484eV) occ=1.000 -0.5306029E+00 ( -14.439eV) occ=1.000 -0.5326386E+00 ( -14.494eV) occ=1.000 Total BAND energy : -0.3439034443E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260793E+01 main loop : 0.185165E+01 epilogue : 0.387043E+00 total : 0.484661E+01 cputime/step: 0.303549E-01 ( 61 evalulations, 27 linesearches) Time spent doing total step FFTs : 0.223749E+00 0.366802E-02 dot products : 0.415887E+00 0.681781E-02 geodesic : 0.179726E+00 0.294633E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.312998E+00 0.513112E-02 local pseudopotentials : 0.123024E-03 0.201679E-05 non-local pseudopotentials : 0.101249E+00 0.165981E-02 hartree potentials : 0.468683E-02 0.768333E-04 ion-ion interaction : 0.539398E-02 0.884259E-04 structure factors : 0.396919E-02 0.650687E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.210132E+00 0.344478E-02 queue fft : 0.103441E+01 0.169575E-01 queue fft (serial) : 0.244120E+00 0.400196E-02 queue fft (message passing): 0.770122E+00 0.126250E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:13:57 2012 <<< Line search: step= 1.00 grad=-1.3D-05 hess= 5.6D-05 energy= -34.390344 mode=bracket new step= 0.12 predicted energy= -34.390388 -------- Step 42 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66330549 1.53132229 0.00017026 2 O 8.0000 0.87923784 1.55402714 1.03817187 3 O 8.0000 1.79829484 -0.04401718 3.45725713 4 H 1.0000 0.88508006 1.53263092 1.98273654 5 H 1.0000 1.78325821 -0.02934054 2.51272553 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.663 -1.550 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.013 -0.022 4.495 > a= 3.082 b= 3.082 c= 4.495 alpha= 90.279 beta= 89.721 gamma= 120.198 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.004 > b2=< 0.628 1.079 0.003 > b3=< 0.000 0.000 0.740 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:13:57 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4312 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4312 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4312 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.298233E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.929 0.000 > a2=< 0.000 5.823 0.000 > a3=< 0.024 -0.041 8.495 > reciprocal: b1=< 1.248 0.000 -0.004 > b2=< 0.628 1.079 0.003 > b3=< 0.000 0.000 0.740 > lattice: a= 5.823 b= 5.823 c= 8.495 alpha= 90.279 beta= 89.721 gamma= 120.198 volume : 249.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.64182762 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.187> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.183> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:00 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439035816E+02 -0.11561E-04 0.81333E-03 20 -0.3439038698E+02 -0.47210E-06 0.15596E-05 30 -0.3439038811E+02 -0.79317E-07 0.77728E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038811E+02 ( -0.68781E+01/ion) total orbital energy: -0.2076867878E+01 ( -0.25961E+00/electron) hartree energy : 0.1090283116E+02 ( 0.13629E+01/electron) exc-corr energy : -0.8632749227E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2371621162E+02 ( -0.47432E+01/ion) K.S. kinetic energy : 0.2430814377E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1161230812E+02 ( -0.14515E+01/electron) K.S. V_nl energy : -0.1959181197E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2180566231E+02 ( 0.27257E+01/electron) K.S. V_xc energy : -0.1093827177E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1112425041E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5601511E-01 ( 1.524eV) occ=1.000 0.4464552E-01 ( 1.215eV) occ=1.000 0.4153458E-01 ( 1.130eV) occ=1.000 0.1836582E-02 ( 0.050eV) occ=1.000 -0.8842721E-01 ( -2.406eV) occ=1.000 -0.9194012E-01 ( -2.502eV) occ=1.000 -0.5323877E+00 ( -14.487eV) occ=1.000 -0.5340843E+00 ( -14.533eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9497331E-01 ( 2.584eV) occ=1.000 0.6451167E-01 ( 1.755eV) occ=1.000 0.4462359E-01 ( 1.214eV) occ=1.000 0.2198148E-01 ( 0.598eV) occ=1.000 -0.6439339E-01 ( -1.752eV) occ=1.000 -0.1211607E+00 ( -3.297eV) occ=1.000 -0.5270991E+00 ( -14.343eV) occ=1.000 -0.5520364E+00 ( -15.022eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.187> orbital energies: 0.9471711E-01 ( 2.577eV) occ=1.000 0.6692140E-01 ( 1.821eV) occ=1.000 0.5031873E-01 ( 1.369eV) occ=1.000 0.1386248E-01 ( 0.377eV) occ=1.000 -0.6488358E-01 ( -1.766eV) occ=1.000 -0.1186427E+00 ( -3.228eV) occ=1.000 -0.5274981E+00 ( -14.354eV) occ=1.000 -0.5520894E+00 ( -15.023eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9279742E-01 ( 2.525eV) occ=1.000 0.6624413E-01 ( 1.803eV) occ=1.000 0.5046092E-01 ( 1.373eV) occ=1.000 0.1759736E-01 ( 0.479eV) occ=1.000 -0.6857229E-01 ( -1.866eV) occ=1.000 -0.1174291E+00 ( -3.195eV) occ=1.000 -0.5277964E+00 ( -14.362eV) occ=1.000 -0.5514894E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058248E+00 ( 2.880eV) occ=1.000 0.1032034E+00 ( 2.808eV) occ=1.000 0.8223252E-01 ( 2.238eV) occ=1.000 0.8220789E-01 ( 2.237eV) occ=1.000 -0.3982340E-01 ( -1.084eV) occ=1.000 -0.1420938E+00 ( -3.867eV) occ=1.000 -0.5305463E+00 ( -14.437eV) occ=1.000 -0.5730082E+00 ( -15.592eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.186> orbital energies: 0.9496994E-01 ( 2.584eV) occ=1.000 0.6450934E-01 ( 1.755eV) occ=1.000 0.4461748E-01 ( 1.214eV) occ=1.000 0.2198910E-01 ( 0.598eV) occ=1.000 -0.6438961E-01 ( -1.752eV) occ=1.000 -0.1211632E+00 ( -3.297eV) occ=1.000 -0.5270997E+00 ( -14.343eV) occ=1.000 -0.5520352E+00 ( -15.022eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.183> orbital energies: 0.9651336E-01 ( 2.626eV) occ=1.000 0.6544081E-01 ( 1.781eV) occ=1.000 0.4624802E-01 ( 1.258eV) occ=1.000 0.1863942E-01 ( 0.507eV) occ=1.000 -0.6364669E-01 ( -1.732eV) occ=1.000 -0.1212539E+00 ( -3.300eV) occ=1.000 -0.5263808E+00 ( -14.324eV) occ=1.000 -0.5529791E+00 ( -15.047eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9280113E-01 ( 2.525eV) occ=1.000 0.6624579E-01 ( 1.803eV) occ=1.000 0.5046001E-01 ( 1.373eV) occ=1.000 0.1759131E-01 ( 0.479eV) occ=1.000 -0.6856255E-01 ( -1.866eV) occ=1.000 -0.1174347E+00 ( -3.196eV) occ=1.000 -0.5277961E+00 ( -14.362eV) occ=1.000 -0.5514904E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5601503E-01 ( 1.524eV) occ=1.000 0.4464818E-01 ( 1.215eV) occ=1.000 0.4153206E-01 ( 1.130eV) occ=1.000 0.1836544E-02 ( 0.050eV) occ=1.000 -0.8843056E-01 ( -2.406eV) occ=1.000 -0.9193679E-01 ( -2.502eV) occ=1.000 -0.5323879E+00 ( -14.487eV) occ=1.000 -0.5340841E+00 ( -14.533eV) occ=1.000 Total BAND energy : -0.3439038811E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00001 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00007 0.00003 -0.00003 ) 2 O ( 0.00051 -0.00101 0.00013 ) 3 O ( -0.00062 0.00095 -0.00008 ) 4 H ( 0.00001 0.00007 0.00031 ) 5 H ( 0.00005 0.00000 -0.00038 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.168531E-02 |F|/nion = 0.337061E-03 max|Fatom|= 0.113997E-02 ( 0.059eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4312 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4312 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4312 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00004 -0.00027 ) ( -0.00004 0.00003 0.00046 ) ( -0.00045 0.00045 -0.00003 ) =================================================== |S| = 0.83180E-03 pressure = 0.117E-05 au = 0.344E-03 Mbar = 0.344E-01 GPa = 0.340E+03 atm dE/da = 0.00003 dE/db = 0.00003 dE/dc = -0.00003 dE/dalpha = -0.00261 dE/dbeta = 0.00261 dE/dgamma = 0.00022 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257888E+01 main loop : 0.449626E+01 epilogue : 0.390374E+00 total : 0.746552E+01 cputime/step: 0.762079E-01 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.224774E+00 0.380973E-02 dot products : 0.773611E+00 0.131120E-01 geodesic : 0.172219E+00 0.291897E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.305842E+00 0.518376E-02 local pseudopotentials : 0.153422E-02 0.260038E-04 non-local pseudopotentials : 0.123776E+00 0.209791E-02 hartree potentials : 0.459123E-02 0.778174E-04 ion-ion interaction : 0.208919E-01 0.354100E-03 structure factors : 0.457308E-02 0.775098E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.208928E+00 0.354115E-02 queue fft : 0.100001E+01 0.169492E-01 queue fft (serial) : 0.237401E+00 0.402375E-02 queue fft (message passing): 0.743071E+00 0.125944E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:05 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 42 -34.39038811 -5.7D-07 0.00592 0.00279 0.00023 0.00091 511.3 ok ok Forcing step in negative mode 1 eval=-7.8D-02 grad= 1.6D-04 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4308 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.127431E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.127428E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.928 0.000 > a2=< 0.000 5.823 0.000 > a3=< 0.028 -0.048 8.486 > reciprocal: b1=< 1.248 0.000 -0.004 > b2=< 0.628 1.079 0.004 > b3=< 0.000 0.000 0.740 > lattice: a= 5.823 b= 5.823 c= 8.486 alpha= 90.323 beta= 89.677 gamma= 120.186 volume : 248.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.64252553 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.188> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11401 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:07 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439039156E+02 -0.37363E-06 0.15599E-04 20 -0.3439039222E+02 -0.84515E-07 0.19813E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439039222E+02 ( -0.68781E+01/ion) total orbital energy: -0.2071433970E+01 ( -0.25893E+00/electron) hartree energy : 0.1089542875E+02 ( 0.13619E+01/electron) exc-corr energy : -0.8632763806E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2372907876E+02 ( -0.47458E+01/ion) K.S. kinetic energy : 0.2430789717E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1160563938E+02 ( -0.14507E+01/electron) K.S. V_nl energy : -0.1958669416E+01 ( -0.24483E+00/electron) K.S. V_Hart energy : 0.2179085749E+02 ( 0.27239E+01/electron) K.S. V_xc energy : -0.1093831306E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1115589864E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5637975E-01 ( 1.534eV) occ=1.000 0.4503177E-01 ( 1.225eV) occ=1.000 0.4188808E-01 ( 1.140eV) occ=1.000 0.2037430E-02 ( 0.055eV) occ=1.000 -0.8812369E-01 ( -2.398eV) occ=1.000 -0.9162759E-01 ( -2.493eV) occ=1.000 -0.5319516E+00 ( -14.475eV) occ=1.000 -0.5337336E+00 ( -14.524eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9533205E-01 ( 2.594eV) occ=1.000 0.6474701E-01 ( 1.762eV) occ=1.000 0.4501353E-01 ( 1.225eV) occ=1.000 0.2228106E-01 ( 0.606eV) occ=1.000 -0.6407652E-01 ( -1.744eV) occ=1.000 -0.1208110E+00 ( -3.287eV) occ=1.000 -0.5266667E+00 ( -14.331eV) occ=1.000 -0.5516931E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.188> orbital energies: 0.9499772E-01 ( 2.585eV) occ=1.000 0.6707704E-01 ( 1.825eV) occ=1.000 0.5076008E-01 ( 1.381eV) occ=1.000 0.1412165E-01 ( 0.384eV) occ=1.000 -0.6453019E-01 ( -1.756eV) occ=1.000 -0.1182353E+00 ( -3.217eV) occ=1.000 -0.5270461E+00 ( -14.342eV) occ=1.000 -0.5517563E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9313114E-01 ( 2.534eV) occ=1.000 0.6649456E-01 ( 1.809eV) occ=1.000 0.5086547E-01 ( 1.384eV) occ=1.000 0.1789819E-01 ( 0.487eV) occ=1.000 -0.6821346E-01 ( -1.856eV) occ=1.000 -0.1171296E+00 ( -3.187eV) occ=1.000 -0.5273319E+00 ( -14.350eV) occ=1.000 -0.5511733E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060875E+00 ( 2.887eV) occ=1.000 0.1035425E+00 ( 2.818eV) occ=1.000 0.8248311E-01 ( 2.244eV) occ=1.000 0.8242785E-01 ( 2.243eV) occ=1.000 -0.3933108E-01 ( -1.070eV) occ=1.000 -0.1417030E+00 ( -3.856eV) occ=1.000 -0.5300472E+00 ( -14.423eV) occ=1.000 -0.5727312E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.186> orbital energies: 0.9532820E-01 ( 2.594eV) occ=1.000 0.6474424E-01 ( 1.762eV) occ=1.000 0.4500755E-01 ( 1.225eV) occ=1.000 0.2228911E-01 ( 0.607eV) occ=1.000 -0.6407309E-01 ( -1.744eV) occ=1.000 -0.1208132E+00 ( -3.288eV) occ=1.000 -0.5266671E+00 ( -14.331eV) occ=1.000 -0.5516919E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9678262E-01 ( 2.634eV) occ=1.000 0.6561063E-01 ( 1.785eV) occ=1.000 0.4666955E-01 ( 1.270eV) occ=1.000 0.1899416E-01 ( 0.517eV) occ=1.000 -0.6322780E-01 ( -1.721eV) occ=1.000 -0.1209743E+00 ( -3.292eV) occ=1.000 -0.5258603E+00 ( -14.310eV) occ=1.000 -0.5527004E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9313521E-01 ( 2.534eV) occ=1.000 0.6649681E-01 ( 1.809eV) occ=1.000 0.5086440E-01 ( 1.384eV) occ=1.000 0.1789257E-01 ( 0.487eV) occ=1.000 -0.6820446E-01 ( -1.856eV) occ=1.000 -0.1171351E+00 ( -3.187eV) occ=1.000 -0.5273315E+00 ( -14.350eV) occ=1.000 -0.5511745E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5637960E-01 ( 1.534eV) occ=1.000 0.4503456E-01 ( 1.225eV) occ=1.000 0.4188545E-01 ( 1.140eV) occ=1.000 0.2037394E-02 ( 0.055eV) occ=1.000 -0.8812696E-01 ( -2.398eV) occ=1.000 -0.9162432E-01 ( -2.493eV) occ=1.000 -0.5319519E+00 ( -14.475eV) occ=1.000 -0.5337332E+00 ( -14.524eV) occ=1.000 Total BAND energy : -0.3439039222E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260825E+01 main loop : 0.972419E+00 epilogue : 0.386249E+00 total : 0.396692E+01 cputime/step: 0.303881E-01 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.118216E+00 0.369425E-02 dot products : 0.317344E+00 0.991701E-02 geodesic : 0.901074E-01 0.281586E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.164973E+00 0.515541E-02 local pseudopotentials : 0.123978E-03 0.387430E-05 non-local pseudopotentials : 0.543923E-01 0.169976E-02 hartree potentials : 0.247860E-02 0.774562E-04 ion-ion interaction : 0.360274E-02 0.112586E-03 structure factors : 0.231671E-02 0.723972E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.112732E+00 0.352289E-02 queue fft : 0.544460E+00 0.170144E-01 queue fft (serial) : 0.128583E+00 0.401821E-02 queue fft (message passing): 0.405241E+00 0.126638E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:09 2012 <<< Line search: step= 1.00 grad=-4.9D-06 hess= 7.8D-07 energy= -34.390392 mode=downhill new step= 3.15 predicted energy= -34.390396 -------- Step 43 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000427 3.08114703 0.00001292 2 O 8.0000 0.88050934 1.55318926 1.03593771 3 O 8.0000 1.80443726 -0.05215262 3.44378271 4 H 1.0000 0.88647650 1.53074340 1.98161575 5 H 1.0000 1.78853669 -0.03678876 2.49790447 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.548 0.000 > a2=< 0.000 3.081 0.000 > a3=< 0.019 -0.033 4.480 > a= 3.081 b= 3.081 c= 4.480 alpha= 90.418 beta= 89.582 gamma= 120.160 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.742 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:09 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.215443E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.167146E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.213655E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.251290E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.270083E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.167150E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.222190E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.251297E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.215439E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.926 0.000 > a2=< 0.000 5.823 0.000 > a3=< 0.036 -0.062 8.466 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.742 > lattice: a= 5.823 b= 5.823 c= 8.467 alpha= 90.418 beta= 89.582 gamma= 120.160 volume : 248.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.64402263 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.186> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439025346E+02 -0.18940E-05 0.71972E-04 20 -0.3439025778E+02 -0.62376E-07 0.17296E-06 30 -0.3439025782E+02 -0.45608E-07 0.13608E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:13 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439025782E+02 ( -0.68781E+01/ion) total orbital energy: -0.2059599955E+01 ( -0.25745E+00/electron) hartree energy : 0.1087961432E+02 ( 0.13600E+01/electron) exc-corr energy : -0.8632798068E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2375665632E+02 ( -0.47513E+01/ion) K.S. kinetic energy : 0.2430674351E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159134521E+02 ( -0.14489E+01/electron) K.S. V_nl energy : -0.1957214245E+01 ( -0.24465E+00/electron) K.S. V_Hart energy : 0.2175922865E+02 ( 0.27199E+01/electron) K.S. V_xc energy : -0.1093841084E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122215999E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.186> orbital energies: 0.5717350E-01 ( 1.556eV) occ=1.000 0.4587778E-01 ( 1.248eV) occ=1.000 0.4265577E-01 ( 1.161eV) occ=1.000 0.2476533E-02 ( 0.067eV) occ=1.000 -0.8745161E-01 ( -2.380eV) occ=1.000 -0.9094846E-01 ( -2.475eV) occ=1.000 -0.5310159E+00 ( -14.450eV) occ=1.000 -0.5329894E+00 ( -14.503eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9611889E-01 ( 2.616eV) occ=1.000 0.6525174E-01 ( 1.776eV) occ=1.000 0.4586482E-01 ( 1.248eV) occ=1.000 0.2293935E-01 ( 0.624eV) occ=1.000 -0.6337883E-01 ( -1.725eV) occ=1.000 -0.1200516E+00 ( -3.267eV) occ=1.000 -0.5257416E+00 ( -14.306eV) occ=1.000 -0.5509621E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9561260E-01 ( 2.602eV) occ=1.000 0.6743483E-01 ( 1.835eV) occ=1.000 0.5172916E-01 ( 1.408eV) occ=1.000 0.1469434E-01 ( 0.400eV) occ=1.000 -0.6375261E-01 ( -1.735eV) occ=1.000 -0.1173374E+00 ( -3.193eV) occ=1.000 -0.5260767E+00 ( -14.315eV) occ=1.000 -0.5510475E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9385979E-01 ( 2.554eV) occ=1.000 0.6703904E-01 ( 1.824eV) occ=1.000 0.5176506E-01 ( 1.409eV) occ=1.000 0.1856355E-01 ( 0.505eV) occ=1.000 -0.6741784E-01 ( -1.835eV) occ=1.000 -0.1164733E+00 ( -3.169eV) occ=1.000 -0.5263363E+00 ( -14.322eV) occ=1.000 -0.5505002E+00 ( -14.980eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.186> orbital energies: 0.1066346E+00 ( 2.902eV) occ=1.000 0.1042924E+00 ( 2.838eV) occ=1.000 0.8309329E-01 ( 2.261eV) occ=1.000 0.8285335E-01 ( 2.255eV) occ=1.000 -0.3825412E-01 ( -1.041eV) occ=1.000 -0.1408225E+00 ( -3.832eV) occ=1.000 -0.5289751E+00 ( -14.394eV) occ=1.000 -0.5721428E+00 ( -15.569eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9611399E-01 ( 2.615eV) occ=1.000 0.6524803E-01 ( 1.776eV) occ=1.000 0.4585913E-01 ( 1.248eV) occ=1.000 0.2294831E-01 ( 0.624eV) occ=1.000 -0.6337618E-01 ( -1.725eV) occ=1.000 -0.1200532E+00 ( -3.267eV) occ=1.000 -0.5257414E+00 ( -14.306eV) occ=1.000 -0.5509611E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9738282E-01 ( 2.650eV) occ=1.000 0.6597898E-01 ( 1.795eV) occ=1.000 0.4759975E-01 ( 1.295eV) occ=1.000 0.1977580E-01 ( 0.538eV) occ=1.000 -0.6230433E-01 ( -1.695eV) occ=1.000 -0.1203541E+00 ( -3.275eV) occ=1.000 -0.5247429E+00 ( -14.279eV) occ=1.000 -0.5521089E+00 ( -15.024eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9386462E-01 ( 2.554eV) occ=1.000 0.6704253E-01 ( 1.824eV) occ=1.000 0.5176366E-01 ( 1.409eV) occ=1.000 0.1855889E-01 ( 0.505eV) occ=1.000 -0.6741046E-01 ( -1.834eV) occ=1.000 -0.1164788E+00 ( -3.170eV) occ=1.000 -0.5263360E+00 ( -14.322eV) occ=1.000 -0.5505017E+00 ( -14.980eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.186> orbital energies: 0.5717321E-01 ( 1.556eV) occ=1.000 0.4588081E-01 ( 1.248eV) occ=1.000 0.4265294E-01 ( 1.161eV) occ=1.000 0.2476496E-02 ( 0.067eV) occ=1.000 -0.8745462E-01 ( -2.380eV) occ=1.000 -0.9094537E-01 ( -2.475eV) occ=1.000 -0.5310166E+00 ( -14.450eV) occ=1.000 -0.5329887E+00 ( -14.503eV) occ=1.000 Total BAND energy : -0.3439025782E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00005) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00010 0.00004 -0.00003 ) 2 O ( 0.00053 -0.00108 0.00125 ) 3 O ( -0.00068 0.00101 -0.00122 ) 4 H ( 0.00003 0.00007 -0.00052 ) 5 H ( 0.00006 0.00001 0.00081 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.263165E-02 |F|/nion = 0.526329E-03 max|Fatom|= 0.173356E-02 ( 0.089eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4299 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00018 -0.00012 -0.00020 ) ( -0.00004 -0.00013 0.00035 ) ( -0.00034 0.00034 0.00002 ) =================================================== |S| = 0.67739E-03 pressure = -.951E-04 au = -.280E-01 Mbar = -.280E+01 GPa = -.276E+05 atm dE/da = -0.00013 dE/db = -0.00013 dE/dc = 0.00002 dE/dalpha = -0.00197 dE/dbeta = 0.00198 dE/dgamma = 0.00072 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260328E+01 main loop : 0.419242E+01 epilogue : 0.389195E+00 total : 0.718490E+01 cputime/step: 0.855597E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.186967E+00 0.381565E-02 dot products : 0.748079E+00 0.152669E-01 geodesic : 0.136212E+00 0.277984E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.255115E+00 0.520642E-02 local pseudopotentials : 0.151420E-02 0.309020E-04 non-local pseudopotentials : 0.106923E+00 0.218210E-02 hartree potentials : 0.377655E-02 0.770724E-04 ion-ion interaction : 0.209970E-01 0.428511E-03 structure factors : 0.394580E-02 0.805266E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175440E+00 0.358040E-02 queue fft : 0.832683E+00 0.169935E-01 queue fft (serial) : 0.196146E+00 0.400297E-02 queue fft (message passing): 0.620221E+00 0.126576E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:16 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 43 -34.39025782 1.3D-04 0.01067 0.00461 0.00621 0.02814 522.5 Forcing step in negative mode 1 eval=-5.1D-02 grad=-2.2D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:16 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.039 -2.927 0.000 > a2=< 0.000 5.827 0.000 > a3=< 0.035 -0.062 8.471 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.626 1.078 0.005 > b3=< 0.000 0.000 0.742 > lattice: a= 5.827 b= 5.827 c= 8.471 alpha= 90.416 beta= 89.584 gamma= 120.153 volume : 248.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.64418104 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.359 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.359 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.359 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.359 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.359 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.359 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:19 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026226E+02 -0.30512E-06 0.27149E-04 20 -0.3439026270E+02 -0.98066E-07 0.13585E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026270E+02 ( -0.68781E+01/ion) total orbital energy: -0.2069182199E+01 ( -0.25865E+00/electron) hartree energy : 0.1089375182E+02 ( 0.13617E+01/electron) exc-corr energy : -0.8631977586E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2373271071E+02 ( -0.47465E+01/ion) K.S. kinetic energy : 0.2430408519E+02 ( 0.30380E+01/electron) K.S. V_l energy : -0.1160350839E+02 ( -0.14504E+01/electron) K.S. V_nl energy : -0.1957295465E+01 ( -0.24466E+00/electron) K.S. V_Hart energy : 0.2178750365E+02 ( 0.27234E+01/electron) K.S. V_xc energy : -0.1093735962E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1115310372E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.359 0.185> orbital energies: 0.5662143E-01 ( 1.541eV) occ=1.000 0.4529901E-01 ( 1.233eV) occ=1.000 0.4213348E-01 ( 1.147eV) occ=1.000 0.1983171E-02 ( 0.054eV) occ=1.000 -0.8802361E-01 ( -2.395eV) occ=1.000 -0.9143980E-01 ( -2.488eV) occ=1.000 -0.5317426E+00 ( -14.470eV) occ=1.000 -0.5336599E+00 ( -14.522eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.359 0.187> orbital energies: 0.9545794E-01 ( 2.598eV) occ=1.000 0.6461562E-01 ( 1.758eV) occ=1.000 0.4530343E-01 ( 1.233eV) occ=1.000 0.2237418E-01 ( 0.609eV) occ=1.000 -0.6394680E-01 ( -1.740eV) occ=1.000 -0.1205300E+00 ( -3.280eV) occ=1.000 -0.5264724E+00 ( -14.326eV) occ=1.000 -0.5515495E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.359 0.189> orbital energies: 0.9491435E-01 ( 2.583eV) occ=1.000 0.6676470E-01 ( 1.817eV) occ=1.000 0.5114238E-01 ( 1.392eV) occ=1.000 0.1425722E-01 ( 0.388eV) occ=1.000 -0.6439396E-01 ( -1.752eV) occ=1.000 -0.1178154E+00 ( -3.206eV) occ=1.000 -0.5268163E+00 ( -14.336eV) occ=1.000 -0.5516131E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9321944E-01 ( 2.537eV) occ=1.000 0.6639367E-01 ( 1.807eV) occ=1.000 0.5116637E-01 ( 1.392eV) occ=1.000 0.1804416E-01 ( 0.491eV) occ=1.000 -0.6798603E-01 ( -1.850eV) occ=1.000 -0.1169658E+00 ( -3.183eV) occ=1.000 -0.5270632E+00 ( -14.342eV) occ=1.000 -0.5510911E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058807E+00 ( 2.881eV) occ=1.000 0.1036146E+00 ( 2.820eV) occ=1.000 0.8240912E-01 ( 2.242eV) occ=1.000 0.8216823E-01 ( 2.236eV) occ=1.000 -0.3895902E-01 ( -1.060eV) occ=1.000 -0.1412729E+00 ( -3.844eV) occ=1.000 -0.5296790E+00 ( -14.413eV) occ=1.000 -0.5726041E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9545514E-01 ( 2.597eV) occ=1.000 0.6461510E-01 ( 1.758eV) occ=1.000 0.4529665E-01 ( 1.233eV) occ=1.000 0.2238333E-01 ( 0.609eV) occ=1.000 -0.6394303E-01 ( -1.740eV) occ=1.000 -0.1205338E+00 ( -3.280eV) occ=1.000 -0.5264727E+00 ( -14.326eV) occ=1.000 -0.5515491E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.359 0.182> orbital energies: 0.9667394E-01 ( 2.631eV) occ=1.000 0.6531762E-01 ( 1.777eV) occ=1.000 0.4701708E-01 ( 1.279eV) occ=1.000 0.1929050E-01 ( 0.525eV) occ=1.000 -0.6292174E-01 ( -1.712eV) occ=1.000 -0.1208161E+00 ( -3.288eV) occ=1.000 -0.5254924E+00 ( -14.299eV) occ=1.000 -0.5526683E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.359 -0.184> orbital energies: 0.9322233E-01 ( 2.537eV) occ=1.000 0.6639370E-01 ( 1.807eV) occ=1.000 0.5116470E-01 ( 1.392eV) occ=1.000 0.1803900E-01 ( 0.491eV) occ=1.000 -0.6797545E-01 ( -1.850eV) occ=1.000 -0.1169719E+00 ( -3.183eV) occ=1.000 -0.5270622E+00 ( -14.342eV) occ=1.000 -0.5510920E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.359 -0.185> orbital energies: 0.5662117E-01 ( 1.541eV) occ=1.000 0.4530221E-01 ( 1.233eV) occ=1.000 0.4213046E-01 ( 1.146eV) occ=1.000 0.1983135E-02 ( 0.054eV) occ=1.000 -0.8802802E-01 ( -2.395eV) occ=1.000 -0.9143534E-01 ( -2.488eV) occ=1.000 -0.5317432E+00 ( -14.470eV) occ=1.000 -0.5336593E+00 ( -14.522eV) occ=1.000 Total BAND energy : -0.3439026270E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261538E+01 main loop : 0.906841E+00 epilogue : 0.377052E+00 total : 0.389927E+01 cputime/step: 0.302280E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.109119E+00 0.363730E-02 dot products : 0.289628E+00 0.965426E-02 geodesic : 0.832403E-01 0.277468E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.153386E+00 0.511287E-02 local pseudopotentials : 0.124931E-03 0.416438E-05 non-local pseudopotentials : 0.504482E-01 0.168161E-02 hartree potentials : 0.232458E-02 0.774860E-04 ion-ion interaction : 0.360203E-02 0.120068E-03 structure factors : 0.214457E-02 0.714857E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.104968E+00 0.349895E-02 queue fft : 0.508072E+00 0.169357E-01 queue fft (serial) : 0.120526E+00 0.401755E-02 queue fft (message passing): 0.377404E+00 0.125801E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:20 2012 <<< Line search: step= 0.50 grad=-9.2D-06 hess=-1.1D-06 energy= -34.390263 mode=negative new step= 1.00 predicted energy= -34.390268 -------- Step 44 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00001614 3.08569307 0.00013555 2 O 8.0000 0.88245926 1.55468935 1.03597133 3 O 8.0000 1.80670001 -0.05064777 3.44877480 4 H 1.0000 0.88833693 1.53271581 1.98098213 5 H 1.0000 1.79110890 -0.03559101 2.50373638 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.669 -1.550 0.000 > a2=< 0.000 3.086 0.000 > a3=< 0.019 -0.032 4.485 > a= 3.086 b= 3.086 c= 4.485 alpha= 90.415 beta= 89.585 gamma= 120.147 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.246 0.000 -0.005 > b2=< 0.626 1.077 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:20 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.043 -2.929 0.000 > a2=< 0.000 5.832 0.000 > a3=< 0.035 -0.061 8.475 > reciprocal: b1=< 1.246 0.000 -0.005 > b2=< 0.626 1.077 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.832 b= 5.832 c= 8.476 alpha= 90.415 beta= 89.585 gamma= 120.147 volume : 249.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.64433915 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.359 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.359 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.359 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.359 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.359 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.359 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:23 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439025996E+02 -0.36108E-06 0.27087E-04 20 -0.3439026072E+02 -0.73366E-07 0.29216E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:24 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026072E+02 ( -0.68781E+01/ion) total orbital energy: -0.2078802289E+01 ( -0.25985E+00/electron) hartree energy : 0.1090783212E+02 ( 0.13635E+01/electron) exc-corr energy : -0.8631156520E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2370877052E+02 ( -0.47418E+01/ion) K.S. kinetic energy : 0.2430140579E+02 ( 0.30377E+01/electron) K.S. V_l energy : -0.1161567378E+02 ( -0.14520E+01/electron) K.S. V_nl energy : -0.1957362471E+01 ( -0.24467E+00/electron) K.S. V_Hart energy : 0.2181566425E+02 ( 0.27270E+01/electron) K.S. V_xc energy : -0.1093630073E+02 ( -0.13670E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1108443173E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.359 0.185> orbital energies: 0.5606635E-01 ( 1.526eV) occ=1.000 0.4471869E-01 ( 1.217eV) occ=1.000 0.4160919E-01 ( 1.132eV) occ=1.000 0.1488506E-02 ( 0.041eV) occ=1.000 -0.8859565E-01 ( -2.411eV) occ=1.000 -0.9192776E-01 ( -2.502eV) occ=1.000 -0.5324727E+00 ( -14.489eV) occ=1.000 -0.5343350E+00 ( -14.540eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.359 0.187> orbital energies: 0.9479330E-01 ( 2.579eV) occ=1.000 0.6397674E-01 ( 1.741eV) occ=1.000 0.4473934E-01 ( 1.217eV) occ=1.000 0.2180756E-01 ( 0.593eV) occ=1.000 -0.6451604E-01 ( -1.756eV) occ=1.000 -0.1210084E+00 ( -3.293eV) occ=1.000 -0.5272070E+00 ( -14.346eV) occ=1.000 -0.5521416E+00 ( -15.025eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.359 0.189> orbital energies: 0.9421158E-01 ( 2.564eV) occ=1.000 0.6609084E-01 ( 1.798eV) occ=1.000 0.5055362E-01 ( 1.376eV) occ=1.000 0.1381837E-01 ( 0.376eV) occ=1.000 -0.6503438E-01 ( -1.770eV) occ=1.000 -0.1182938E+00 ( -3.219eV) occ=1.000 -0.5275595E+00 ( -14.356eV) occ=1.000 -0.5521839E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.184> orbital energies: 0.9257520E-01 ( 2.519eV) occ=1.000 0.6574558E-01 ( 1.789eV) occ=1.000 0.5056528E-01 ( 1.376eV) occ=1.000 0.1752259E-01 ( 0.477eV) occ=1.000 -0.6855549E-01 ( -1.866eV) occ=1.000 -0.1174580E+00 ( -3.196eV) occ=1.000 -0.5277939E+00 ( -14.362eV) occ=1.000 -0.5516866E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1051220E+00 ( 2.861eV) occ=1.000 0.1029331E+00 ( 2.801eV) occ=1.000 0.8172240E-01 ( 2.224eV) occ=1.000 0.8147899E-01 ( 2.217eV) occ=1.000 -0.3966450E-01 ( -1.079eV) occ=1.000 -0.1417224E+00 ( -3.856eV) occ=1.000 -0.5303866E+00 ( -14.433eV) occ=1.000 -0.5730705E+00 ( -15.594eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.187> orbital energies: 0.9479257E-01 ( 2.579eV) occ=1.000 0.6397938E-01 ( 1.741eV) occ=1.000 0.4473149E-01 ( 1.217eV) occ=1.000 0.2181695E-01 ( 0.594eV) occ=1.000 -0.6451118E-01 ( -1.755eV) occ=1.000 -0.1210143E+00 ( -3.293eV) occ=1.000 -0.5272078E+00 ( -14.346eV) occ=1.000 -0.5521418E+00 ( -15.025eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.359 0.182> orbital energies: 0.9596062E-01 ( 2.611eV) occ=1.000 0.6465244E-01 ( 1.759eV) occ=1.000 0.4643328E-01 ( 1.264eV) occ=1.000 0.1880418E-01 ( 0.512eV) occ=1.000 -0.6354059E-01 ( -1.729eV) occ=1.000 -0.1212774E+00 ( -3.300eV) occ=1.000 -0.5262457E+00 ( -14.320eV) occ=1.000 -0.5532327E+00 ( -15.054eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.359 -0.184> orbital energies: 0.9257618E-01 ( 2.519eV) occ=1.000 0.6574218E-01 ( 1.789eV) occ=1.000 0.5056334E-01 ( 1.376eV) occ=1.000 0.1751691E-01 ( 0.477eV) occ=1.000 -0.6854177E-01 ( -1.865eV) occ=1.000 -0.1174645E+00 ( -3.196eV) occ=1.000 -0.5277924E+00 ( -14.362eV) occ=1.000 -0.5516869E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.359 -0.185> orbital energies: 0.5606611E-01 ( 1.526eV) occ=1.000 0.4472206E-01 ( 1.217eV) occ=1.000 0.4160600E-01 ( 1.132eV) occ=1.000 0.1488472E-02 ( 0.041eV) occ=1.000 -0.8860141E-01 ( -2.411eV) occ=1.000 -0.9192197E-01 ( -2.501eV) occ=1.000 -0.5324732E+00 ( -14.489eV) occ=1.000 -0.5343345E+00 ( -14.540eV) occ=1.000 Total BAND energy : -0.3439026072E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 -0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00003 -0.00004 ) 2 O ( 0.00036 -0.00075 0.00038 ) 3 O ( -0.00049 0.00070 -0.00033 ) 4 H ( 0.00001 0.00007 0.00006 ) 5 H ( 0.00005 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.130203E-02 |F|/nion = 0.260406E-03 max|Fatom|= 0.916518E-03 ( 0.047eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4298 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00064 0.00029 -0.00019 ) ( -0.00003 0.00057 0.00032 ) ( -0.00031 0.00031 -0.00003 ) =================================================== |S| = 0.10732E-02 pressure = 0.393E-03 au = 0.116E+00 Mbar = 0.116E+02 GPa = 0.114E+06 atm dE/da = 0.00057 dE/db = 0.00057 dE/dc = -0.00003 dE/dalpha = -0.00180 dE/dbeta = 0.00182 dE/dgamma = -0.00170 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.291164E+01 main loop : 0.372850E+01 epilogue : 0.386043E+00 total : 0.702618E+01 cputime/step: 0.109662E+00 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.131666E+00 0.387254E-02 dot products : 0.698697E+00 0.205499E-01 geodesic : 0.956342E-01 0.281277E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.178277E+00 0.524346E-02 local pseudopotentials : 0.150776E-02 0.443459E-04 non-local pseudopotentials : 0.822415E-01 0.241887E-02 hartree potentials : 0.266504E-02 0.783836E-04 ion-ion interaction : 0.190942E-01 0.561595E-03 structure factors : 0.305579E-02 0.898761E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.125496E+00 0.369106E-02 queue fft : 0.578279E+00 0.170082E-01 queue fft (serial) : 0.136990E+00 0.402913E-02 queue fft (message passing): 0.429941E+00 0.126453E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:27 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 44 -34.39026072 -2.9D-06 0.00451 0.00220 0.00331 0.00890 533.5 Forcing step in negative mode 1 eval=-1.3D+01 grad= 6.1D-03 step=-9.0D-03 Forcing step in negative mode 2 eval=-3.2D-02 grad= 3.6D-05 step=-9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:27 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4307 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4307 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4307 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.253517E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.376337E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.019 -2.914 0.000 > a2=< 0.000 5.803 0.000 > a3=< 0.035 -0.061 8.462 > reciprocal: b1=< 1.252 0.000 -0.005 > b2=< 0.629 1.083 0.005 > b3=< 0.000 0.000 0.742 > lattice: a= 5.803 b= 5.803 c= 8.463 alpha= 90.411 beta= 89.588 gamma= 120.142 volume : 246.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64226106 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.361 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.186> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.361 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4175 waves 347 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:30 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438852255E+02 -0.10226E-03 0.89029E-02 20 -0.3438881255E+02 -0.48824E-05 0.19144E-04 30 -0.3438882641E+02 -0.29212E-06 0.94126E-07 40 -0.3438882711E+02 -0.72266E-07 0.97315E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:32 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438882711E+02 ( -0.68778E+01/ion) total orbital energy: -0.2088308609E+01 ( -0.26104E+00/electron) hartree energy : 0.1094525633E+02 ( 0.13682E+01/electron) exc-corr energy : -0.8662981277E+01 ( -0.10829E+01/electron) ion-ion energy : -0.2366973715E+02 ( -0.47339E+01/ion) K.S. kinetic energy : 0.2444117200E+02 ( 0.30551E+01/electron) K.S. V_l energy : -0.1165878569E+02 ( -0.14573E+01/electron) K.S. V_nl energy : -0.2009379307E+01 ( -0.25117E+00/electron) K.S. V_Hart energy : 0.2189051267E+02 ( 0.27363E+01/electron) K.S. V_xc energy : -0.1097745626E+02 ( -0.13722E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1127240785E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.361 0.186> orbital energies: 0.5762294E-01 ( 1.568eV) occ=1.000 0.4473261E-01 ( 1.217eV) occ=1.000 0.4373185E-01 ( 1.190eV) occ=1.000 0.3511470E-02 ( 0.096eV) occ=1.000 -0.9053274E-01 ( -2.464eV) occ=1.000 -0.9234707E-01 ( -2.513eV) occ=1.000 -0.5367381E+00 ( -14.606eV) occ=1.000 -0.5391906E+00 ( -14.672eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.187> orbital energies: 0.9747504E-01 ( 2.652eV) occ=1.000 0.6674163E-01 ( 1.816eV) occ=1.000 0.4561533E-01 ( 1.241eV) occ=1.000 0.2276947E-01 ( 0.620eV) occ=1.000 -0.6594049E-01 ( -1.794eV) occ=1.000 -0.1224180E+00 ( -3.331eV) occ=1.000 -0.5315386E+00 ( -14.464eV) occ=1.000 -0.5569349E+00 ( -15.155eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.189> orbital energies: 0.9594769E-01 ( 2.611eV) occ=1.000 0.6882430E-01 ( 1.873eV) occ=1.000 0.5196711E-01 ( 1.414eV) occ=1.000 0.1621548E-01 ( 0.441eV) occ=1.000 -0.6842608E-01 ( -1.862eV) occ=1.000 -0.1189291E+00 ( -3.236eV) occ=1.000 -0.5321408E+00 ( -14.480eV) occ=1.000 -0.5567430E+00 ( -15.150eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.184> orbital energies: 0.9523214E-01 ( 2.591eV) occ=1.000 0.6859747E-01 ( 1.867eV) occ=1.000 0.5163512E-01 ( 1.405eV) occ=1.000 0.1774633E-01 ( 0.483eV) occ=1.000 -0.6886825E-01 ( -1.874eV) occ=1.000 -0.1195294E+00 ( -3.253eV) occ=1.000 -0.5320586E+00 ( -14.478eV) occ=1.000 -0.5565313E+00 ( -15.144eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.186> orbital energies: 0.1069815E+00 ( 2.911eV) occ=1.000 0.1063703E+00 ( 2.895eV) occ=1.000 0.8468257E-01 ( 2.304eV) occ=1.000 0.8456524E-01 ( 2.301eV) occ=1.000 -0.4238739E-01 ( -1.153eV) occ=1.000 -0.1438997E+00 ( -3.916eV) occ=1.000 -0.5347292E+00 ( -14.551eV) occ=1.000 -0.5778772E+00 ( -15.725eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.187> orbital energies: 0.9747688E-01 ( 2.653eV) occ=1.000 0.6674113E-01 ( 1.816eV) occ=1.000 0.4561338E-01 ( 1.241eV) occ=1.000 0.2276692E-01 ( 0.620eV) occ=1.000 -0.6593214E-01 ( -1.794eV) occ=1.000 -0.1224197E+00 ( -3.331eV) occ=1.000 -0.5315401E+00 ( -14.464eV) occ=1.000 -0.5569315E+00 ( -15.155eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.182> orbital energies: 0.9780294E-01 ( 2.661eV) occ=1.000 0.6728318E-01 ( 1.831eV) occ=1.000 0.4607852E-01 ( 1.254eV) occ=1.000 0.2207602E-01 ( 0.601eV) occ=1.000 -0.6459386E-01 ( -1.758eV) occ=1.000 -0.1234582E+00 ( -3.359eV) occ=1.000 -0.5306881E+00 ( -14.441eV) occ=1.000 -0.5579003E+00 ( -15.181eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.184> orbital energies: 0.9524344E-01 ( 2.592eV) occ=1.000 0.6860714E-01 ( 1.867eV) occ=1.000 0.5163715E-01 ( 1.405eV) occ=1.000 0.1773562E-01 ( 0.483eV) occ=1.000 -0.6885598E-01 ( -1.874eV) occ=1.000 -0.1195357E+00 ( -3.253eV) occ=1.000 -0.5320596E+00 ( -14.478eV) occ=1.000 -0.5565329E+00 ( -15.144eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.361 -0.186> orbital energies: 0.5762091E-01 ( 1.568eV) occ=1.000 0.4473065E-01 ( 1.217eV) occ=1.000 0.4373304E-01 ( 1.190eV) occ=1.000 0.3511173E-02 ( 0.096eV) occ=1.000 -0.9053986E-01 ( -2.464eV) occ=1.000 -0.9233568E-01 ( -2.513eV) occ=1.000 -0.5367380E+00 ( -14.605eV) occ=1.000 -0.5391903E+00 ( -14.672eV) occ=1.000 Total BAND energy : -0.3438882711E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260000E+01 main loop : 0.248036E+01 epilogue : 0.385775E+00 total : 0.546613E+01 cputime/step: 0.313969E-01 ( 79 evalulations, 35 linesearches) Time spent doing total step FFTs : 0.285276E+00 0.361108E-02 dot products : 0.650722E+00 0.823699E-02 geodesic : 0.324720E+00 0.411038E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.404118E+00 0.511542E-02 local pseudopotentials : 0.123978E-03 0.156934E-05 non-local pseudopotentials : 0.130771E+00 0.165533E-02 hartree potentials : 0.604320E-02 0.764961E-04 ion-ion interaction : 0.721216E-02 0.912932E-04 structure factors : 0.505184E-02 0.639474E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.268630E+00 0.340038E-02 queue fft : 0.133788E+01 0.169352E-01 queue fft (serial) : 0.317275E+00 0.401613E-02 queue fft (message passing): 0.994438E+00 0.125878E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:32 2012 <<< Line search: step= 0.90 grad=-9.8D-05 hess= 1.9D-03 energy= -34.388827 mode=bracket new step= 0.03 predicted energy= -34.390262 -------- Step 45 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00002502 3.08526429 0.00019172 2 O 8.0000 0.88252373 1.55411976 1.03629760 3 O 8.0000 1.80622792 -0.05028296 3.44840559 4 H 1.0000 0.88821682 1.53253478 1.98055666 5 H 1.0000 1.79088202 -0.03558219 2.50428117 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.668 -1.550 0.000 > a2=< 0.000 3.085 0.000 > a3=< 0.019 -0.032 4.485 > a= 3.086 b= 3.085 c= 4.485 alpha= 90.415 beta= 89.585 gamma= 120.146 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.246 0.000 -0.005 > b2=< 0.626 1.078 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:32 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.138671E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.138674E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.042 -2.928 0.000 > a2=< 0.000 5.831 0.000 > a3=< 0.035 -0.061 8.475 > reciprocal: b1=< 1.246 0.000 -0.005 > b2=< 0.626 1.078 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.831 b= 5.831 c= 8.475 alpha= 90.415 beta= 89.585 gamma= 120.146 volume : 249.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.64427923 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.359 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.359 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.359 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.359 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.359 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.359 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:35 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438998298E+02 -0.94807E-04 0.83073E-02 20 -0.3439024910E+02 -0.44857E-05 0.18241E-04 30 -0.3439026171E+02 -0.26077E-06 0.77361E-07 40 -0.3439026227E+02 -0.87790E-07 0.63562E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:37 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026227E+02 ( -0.68781E+01/ion) total orbital energy: -0.2078987803E+01 ( -0.25987E+00/electron) hartree energy : 0.1090887437E+02 ( 0.13636E+01/electron) exc-corr energy : -0.8632078801E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2370781402E+02 ( -0.47416E+01/ion) K.S. kinetic energy : 0.2430549332E+02 ( 0.30382E+01/electron) K.S. V_l energy : -0.1161689069E+02 ( -0.14521E+01/electron) K.S. V_nl energy : -0.1958892295E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2181774874E+02 ( 0.27272E+01/electron) K.S. V_xc energy : -0.1093749272E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1109019652E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.359 0.185> orbital energies: 0.5611457E-01 ( 1.527eV) occ=1.000 0.4471868E-01 ( 1.217eV) occ=1.000 0.4167749E-01 ( 1.134eV) occ=1.000 0.1550103E-02 ( 0.042eV) occ=1.000 -0.8865714E-01 ( -2.413eV) occ=1.000 -0.9192788E-01 ( -2.502eV) occ=1.000 -0.5326010E+00 ( -14.493eV) occ=1.000 -0.5344470E+00 ( -14.543eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.359 0.187> orbital energies: 0.9487520E-01 ( 2.582eV) occ=1.000 0.6405918E-01 ( 1.743eV) occ=1.000 0.4476972E-01 ( 1.218eV) occ=1.000 0.2183731E-01 ( 0.594eV) occ=1.000 -0.6455413E-01 ( -1.757eV) occ=1.000 -0.1210442E+00 ( -3.294eV) occ=1.000 -0.5273222E+00 ( -14.349eV) occ=1.000 -0.5522674E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.359 0.189> orbital energies: 0.9426484E-01 ( 2.565eV) occ=1.000 0.6617423E-01 ( 1.801eV) occ=1.000 0.5059525E-01 ( 1.377eV) occ=1.000 0.1389618E-01 ( 0.378eV) occ=1.000 -0.6513201E-01 ( -1.772eV) occ=1.000 -0.1183074E+00 ( -3.219eV) occ=1.000 -0.5276826E+00 ( -14.359eV) occ=1.000 -0.5523024E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.184> orbital energies: 0.9265690E-01 ( 2.521eV) occ=1.000 0.6583100E-01 ( 1.791eV) occ=1.000 0.5060026E-01 ( 1.377eV) occ=1.000 0.1753130E-01 ( 0.477eV) occ=1.000 -0.6856049E-01 ( -1.866eV) occ=1.000 -0.1175136E+00 ( -3.198eV) occ=1.000 -0.5279071E+00 ( -14.365eV) occ=1.000 -0.5518140E+00 ( -15.016eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1051789E+00 ( 2.862eV) occ=1.000 0.1030382E+00 ( 2.804eV) occ=1.000 0.8181227E-01 ( 2.226eV) occ=1.000 0.8157254E-01 ( 2.220eV) occ=1.000 -0.3973911E-01 ( -1.081eV) occ=1.000 -0.1417807E+00 ( -3.858eV) occ=1.000 -0.5305023E+00 ( -14.436eV) occ=1.000 -0.5731977E+00 ( -15.598eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.187> orbital energies: 0.9487432E-01 ( 2.582eV) occ=1.000 0.6406151E-01 ( 1.743eV) occ=1.000 0.4476212E-01 ( 1.218eV) occ=1.000 0.2184632E-01 ( 0.594eV) occ=1.000 -0.6454911E-01 ( -1.756eV) occ=1.000 -0.1210500E+00 ( -3.294eV) occ=1.000 -0.5273231E+00 ( -14.349eV) occ=1.000 -0.5522675E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.359 0.182> orbital energies: 0.9601703E-01 ( 2.613eV) occ=1.000 0.6473280E-01 ( 1.761eV) occ=1.000 0.4642497E-01 ( 1.263eV) occ=1.000 0.1890483E-01 ( 0.514eV) occ=1.000 -0.6356704E-01 ( -1.730eV) occ=1.000 -0.1213377E+00 ( -3.302eV) occ=1.000 -0.5263640E+00 ( -14.323eV) occ=1.000 -0.5533549E+00 ( -15.058eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.359 -0.184> orbital energies: 0.9265805E-01 ( 2.521eV) occ=1.000 0.6582789E-01 ( 1.791eV) occ=1.000 0.5059843E-01 ( 1.377eV) occ=1.000 0.1752532E-01 ( 0.477eV) occ=1.000 -0.6854676E-01 ( -1.865eV) occ=1.000 -0.1175201E+00 ( -3.198eV) occ=1.000 -0.5279056E+00 ( -14.365eV) occ=1.000 -0.5518143E+00 ( -15.016eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.359 -0.185> orbital energies: 0.5611435E-01 ( 1.527eV) occ=1.000 0.4472187E-01 ( 1.217eV) occ=1.000 0.4167449E-01 ( 1.134eV) occ=1.000 0.1550064E-02 ( 0.042eV) occ=1.000 -0.8866304E-01 ( -2.413eV) occ=1.000 -0.9192196E-01 ( -2.501eV) occ=1.000 -0.5326015E+00 ( -14.493eV) occ=1.000 -0.5344465E+00 ( -14.543eV) occ=1.000 Total BAND energy : -0.3439026227E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00001 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00003 -0.00006 ) 2 O ( 0.00042 -0.00086 -0.00027 ) 3 O ( -0.00055 0.00081 0.00037 ) 4 H ( 0.00002 0.00005 0.00066 ) 5 H ( 0.00003 0.00002 -0.00082 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.179666E-02 |F|/nion = 0.359332E-03 max|Fatom|= 0.104602E-02 ( 0.054eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4298 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00059 0.00026 -0.00018 ) ( -0.00004 0.00052 0.00031 ) ( -0.00030 0.00029 -0.00032 ) =================================================== |S| = 0.10388E-02 pressure = 0.262E-03 au = 0.770E-01 Mbar = 0.770E+01 GPa = 0.760E+05 atm dE/da = 0.00052 dE/db = 0.00052 dE/dc = -0.00032 dE/dalpha = -0.00170 dE/dbeta = 0.00172 dE/dgamma = -0.00152 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259620E+01 main loop : 0.512393E+01 epilogue : 0.383537E+00 total : 0.810367E+01 cputime/step: 0.665445E-01 ( 77 evalulations, 34 linesearches) Time spent doing total step FFTs : 0.285442E+00 0.370704E-02 dot products : 0.102885E+01 0.133617E-01 geodesic : 0.320970E+00 0.416844E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.397120E+00 0.515740E-02 local pseudopotentials : 0.154400E-02 0.200519E-04 non-local pseudopotentials : 0.152649E+00 0.198246E-02 hartree potentials : 0.589251E-02 0.765262E-04 ion-ion interaction : 0.227087E-01 0.294918E-03 structure factors : 0.558946E-02 0.725904E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.268543E+00 0.348757E-02 queue fft : 0.130584E+01 0.169590E-01 queue fft (serial) : 0.309103E+00 0.401432E-02 queue fft (message passing): 0.971302E+00 0.126143E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:41 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 45 -34.39026227 -1.5D-06 0.00699 0.00309 0.00027 0.00082 547.1 ok ok Forcing step in negative mode 1 eval=-2.9D-02 grad=-1.8D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:41 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4316 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4316 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4316 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.253124E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.253125E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.014 -2.918 0.000 > a2=< 0.000 5.802 0.000 > a3=< 0.038 -0.066 8.477 > reciprocal: b1=< 1.253 0.000 -0.006 > b2=< 0.630 1.083 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.801 b= 5.802 c= 8.478 alpha= 90.443 beta= 89.556 gamma= 120.194 volume : 246.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64076462 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.628 0.361 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.361 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.361 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.361 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.361 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.628 0.361 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:43 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439020648E+02 -0.37103E-05 0.33385E-03 20 -0.3439021478E+02 -0.11321E-06 0.12033E-06 30 -0.3439021486E+02 -0.82869E-07 0.19862E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439021486E+02 ( -0.68780E+01/ion) total orbital energy: -0.2036425088E+01 ( -0.25455E+00/electron) hartree energy : 0.1084683390E+02 ( 0.13559E+01/electron) exc-corr energy : -0.8637959766E+01 ( -0.10797E+01/electron) ion-ion energy : -0.2381392112E+02 ( -0.47628E+01/ion) K.S. kinetic energy : 0.2432523761E+02 ( 0.30407E+01/electron) K.S. V_l energy : -0.1156443615E+02 ( -0.14456E+01/electron) K.S. V_nl energy : -0.1959515795E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2169366780E+02 ( 0.27117E+01/electron) K.S. V_xc energy : -0.1094492501E+02 ( -0.13681E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1140876484E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.628 0.361 0.185> orbital energies: 0.5845371E-01 ( 1.591eV) occ=1.000 0.4705214E-01 ( 1.280eV) occ=1.000 0.4385043E-01 ( 1.193eV) occ=1.000 0.3969897E-02 ( 0.108eV) occ=1.000 -0.8622684E-01 ( -2.346eV) occ=1.000 -0.8967328E-01 ( -2.440eV) occ=1.000 -0.5294409E+00 ( -14.407eV) occ=1.000 -0.5313942E+00 ( -14.460eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.361 0.187> orbital energies: 0.9805444E-01 ( 2.668eV) occ=1.000 0.6730856E-01 ( 1.832eV) occ=1.000 0.4706803E-01 ( 1.281eV) occ=1.000 0.2415086E-01 ( 0.657eV) occ=1.000 -0.6192980E-01 ( -1.685eV) occ=1.000 -0.1191475E+00 ( -3.242eV) occ=1.000 -0.5242753E+00 ( -14.266eV) occ=1.000 -0.5496105E+00 ( -14.956eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.361 0.189> orbital energies: 0.9753939E-01 ( 2.654eV) occ=1.000 0.6965718E-01 ( 1.895eV) occ=1.000 0.5294169E-01 ( 1.441eV) occ=1.000 0.1600241E-01 ( 0.435eV) occ=1.000 -0.6241206E-01 ( -1.698eV) occ=1.000 -0.1164354E+00 ( -3.168eV) occ=1.000 -0.5246828E+00 ( -14.277eV) occ=1.000 -0.5496836E+00 ( -14.958eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.183> orbital energies: 0.9575523E-01 ( 2.606eV) occ=1.000 0.6911607E-01 ( 1.881eV) occ=1.000 0.5296223E-01 ( 1.441eV) occ=1.000 0.1981003E-01 ( 0.539eV) occ=1.000 -0.6600774E-01 ( -1.796eV) occ=1.000 -0.1155534E+00 ( -3.144eV) occ=1.000 -0.5248709E+00 ( -14.283eV) occ=1.000 -0.5491459E+00 ( -14.943eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1088477E+00 ( 2.962eV) occ=1.000 0.1065688E+00 ( 2.900eV) occ=1.000 0.8522338E-01 ( 2.319eV) occ=1.000 0.8510957E-01 ( 2.316eV) occ=1.000 -0.3675776E-01 ( -1.000eV) occ=1.000 -0.1403053E+00 ( -3.818eV) occ=1.000 -0.5278246E+00 ( -14.363eV) occ=1.000 -0.5711606E+00 ( -15.542eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.187> orbital energies: 0.9804915E-01 ( 2.668eV) occ=1.000 0.6729929E-01 ( 1.831eV) occ=1.000 0.4706265E-01 ( 1.281eV) occ=1.000 0.2416245E-01 ( 0.657eV) occ=1.000 -0.6192799E-01 ( -1.685eV) occ=1.000 -0.1191445E+00 ( -3.242eV) occ=1.000 -0.5242751E+00 ( -14.266eV) occ=1.000 -0.5496062E+00 ( -14.956eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.361 0.182> orbital energies: 0.9933748E-01 ( 2.703eV) occ=1.000 0.6817497E-01 ( 1.855eV) occ=1.000 0.4885321E-01 ( 1.329eV) occ=1.000 0.2107755E-01 ( 0.574eV) occ=1.000 -0.6098487E-01 ( -1.659eV) occ=1.000 -0.1194850E+00 ( -3.251eV) occ=1.000 -0.5232886E+00 ( -14.240eV) occ=1.000 -0.5507937E+00 ( -14.988eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.361 -0.183> orbital energies: 0.9577299E-01 ( 2.606eV) occ=1.000 0.6913487E-01 ( 1.881eV) occ=1.000 0.5296145E-01 ( 1.441eV) occ=1.000 0.1980135E-01 ( 0.539eV) occ=1.000 -0.6600180E-01 ( -1.796eV) occ=1.000 -0.1155602E+00 ( -3.145eV) occ=1.000 -0.5248724E+00 ( -14.283eV) occ=1.000 -0.5491495E+00 ( -14.943eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.628 0.361 -0.185> orbital energies: 0.5845112E-01 ( 1.591eV) occ=1.000 0.4705344E-01 ( 1.280eV) occ=1.000 0.4384712E-01 ( 1.193eV) occ=1.000 0.3969746E-02 ( 0.108eV) occ=1.000 -0.8622835E-01 ( -2.346eV) occ=1.000 -0.8967188E-01 ( -2.440eV) occ=1.000 -0.5294416E+00 ( -14.407eV) occ=1.000 -0.5313934E+00 ( -14.460eV) occ=1.000 Total BAND energy : -0.3439021486E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259359E+01 main loop : 0.144928E+01 epilogue : 0.392211E+00 total : 0.443508E+01 cputime/step: 0.301934E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.173676E+00 0.361826E-02 dot products : 0.357813E+00 0.745443E-02 geodesic : 0.134380E+00 0.279958E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.246837E+00 0.514243E-02 local pseudopotentials : 0.122070E-03 0.254313E-05 non-local pseudopotentials : 0.802999E-01 0.167291E-02 hartree potentials : 0.366569E-02 0.763685E-04 ion-ion interaction : 0.539923E-02 0.112484E-03 structure factors : 0.324368E-02 0.675767E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.165497E+00 0.344786E-02 queue fft : 0.813589E+00 0.169498E-01 queue fft (serial) : 0.192522E+00 0.401088E-02 queue fft (message passing): 0.605298E+00 0.126104E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:45 2012 <<< Line search: step= 0.90 grad=-3.7D-05 hess= 9.9D-05 energy= -34.390215 mode=bracket new step= 0.18 predicted energy= -34.390266 -------- Step 46 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000845 3.08211752 0.00017932 2 O 8.0000 0.88150038 1.55244265 1.03630918 3 O 8.0000 1.80449398 -0.05105879 3.44866351 4 H 1.0000 0.88736724 1.53056524 1.98075796 5 H 1.0000 1.78899658 -0.03607583 2.50428552 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.548 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.019 -0.033 4.485 > a= 3.082 b= 3.082 c= 4.485 alpha= 90.420 beta= 89.579 gamma= 120.156 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:45 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.117234E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.262741E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.262944E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.117305E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.926 0.000 > a2=< 0.000 5.825 0.000 > a3=< 0.036 -0.062 8.475 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.825 b= 5.825 c= 8.476 alpha= 90.420 beta= 89.579 gamma= 120.156 volume : 248.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64356506 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:48 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026131E+02 -0.23503E-05 0.20975E-03 20 -0.3439026614E+02 -0.81543E-07 0.61401E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:49 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026614E+02 ( -0.68781E+01/ion) total orbital energy: -0.2070504426E+01 ( -0.25881E+00/electron) hartree energy : 0.1089598804E+02 ( 0.13620E+01/electron) exc-corr energy : -0.8633217877E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2372949121E+02 ( -0.47459E+01/ion) K.S. kinetic energy : 0.2430923270E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1160598749E+02 ( -0.14507E+01/electron) K.S. V_nl energy : -0.1958897808E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2179197609E+02 ( 0.27240E+01/electron) K.S. V_xc energy : -0.1093893541E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1115561586E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5657612E-01 ( 1.540eV) occ=1.000 0.4518097E-01 ( 1.229eV) occ=1.000 0.4210493E-01 ( 1.146eV) occ=1.000 0.2029505E-02 ( 0.055eV) occ=1.000 -0.8816860E-01 ( -2.399eV) occ=1.000 -0.9147543E-01 ( -2.489eV) occ=1.000 -0.5319686E+00 ( -14.476eV) occ=1.000 -0.5338365E+00 ( -14.527eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9550641E-01 ( 2.599eV) occ=1.000 0.6470540E-01 ( 1.761eV) occ=1.000 0.4522374E-01 ( 1.231eV) occ=1.000 0.2229646E-01 ( 0.607eV) occ=1.000 -0.6402605E-01 ( -1.742eV) occ=1.000 -0.1206639E+00 ( -3.283eV) occ=1.000 -0.5267128E+00 ( -14.333eV) occ=1.000 -0.5517364E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9491500E-01 ( 2.583eV) occ=1.000 0.6686723E-01 ( 1.820eV) occ=1.000 0.5106072E-01 ( 1.389eV) occ=1.000 0.1431167E-01 ( 0.389eV) occ=1.000 -0.6458445E-01 ( -1.757eV) occ=1.000 -0.1179318E+00 ( -3.209eV) occ=1.000 -0.5270824E+00 ( -14.343eV) occ=1.000 -0.5517792E+00 ( -15.015eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9327188E-01 ( 2.538eV) occ=1.000 0.6648513E-01 ( 1.809eV) occ=1.000 0.5106771E-01 ( 1.390eV) occ=1.000 0.1798480E-01 ( 0.489eV) occ=1.000 -0.6804750E-01 ( -1.852eV) occ=1.000 -0.1171201E+00 ( -3.187eV) occ=1.000 -0.5272998E+00 ( -14.349eV) occ=1.000 -0.5512807E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059077E+00 ( 2.882eV) occ=1.000 0.1037400E+00 ( 2.823eV) occ=1.000 0.8249010E-01 ( 2.245eV) occ=1.000 0.8227437E-01 ( 2.239eV) occ=1.000 -0.3913767E-01 ( -1.065eV) occ=1.000 -0.1414850E+00 ( -3.850eV) occ=1.000 -0.5299671E+00 ( -14.421eV) occ=1.000 -0.5727917E+00 ( -15.587eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9550346E-01 ( 2.599eV) occ=1.000 0.6470455E-01 ( 1.761eV) occ=1.000 0.4521640E-01 ( 1.230eV) occ=1.000 0.2230588E-01 ( 0.607eV) occ=1.000 -0.6402170E-01 ( -1.742eV) occ=1.000 -0.1206679E+00 ( -3.284eV) occ=1.000 -0.5267135E+00 ( -14.333eV) occ=1.000 -0.5517356E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9667637E-01 ( 2.631eV) occ=1.000 0.6541764E-01 ( 1.780eV) occ=1.000 0.4690687E-01 ( 1.276eV) occ=1.000 0.1933385E-01 ( 0.526eV) occ=1.000 -0.6304704E-01 ( -1.716eV) occ=1.000 -0.1209661E+00 ( -3.292eV) occ=1.000 -0.5257485E+00 ( -14.306eV) occ=1.000 -0.5528434E+00 ( -15.044eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9327509E-01 ( 2.538eV) occ=1.000 0.6648529E-01 ( 1.809eV) occ=1.000 0.5106612E-01 ( 1.390eV) occ=1.000 0.1797836E-01 ( 0.489eV) occ=1.000 -0.6803535E-01 ( -1.851eV) occ=1.000 -0.1171266E+00 ( -3.187eV) occ=1.000 -0.5272989E+00 ( -14.349eV) occ=1.000 -0.5512817E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5657591E-01 ( 1.540eV) occ=1.000 0.4518412E-01 ( 1.230eV) occ=1.000 0.4210197E-01 ( 1.146eV) occ=1.000 0.2029463E-02 ( 0.055eV) occ=1.000 -0.8817359E-01 ( -2.399eV) occ=1.000 -0.9147043E-01 ( -2.489eV) occ=1.000 -0.5319691E+00 ( -14.476eV) occ=1.000 -0.5338360E+00 ( -14.527eV) occ=1.000 Total BAND energy : -0.3439026614E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00009 0.00003 -0.00006 ) 2 O ( 0.00036 -0.00075 0.00015 ) 3 O ( -0.00049 0.00070 -0.00005 ) 4 H ( 0.00001 0.00005 0.00048 ) 5 H ( 0.00004 0.00001 -0.00057 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.142035E-02 |F|/nion = 0.284069E-03 max|Fatom|= 0.852132E-03 ( 0.044eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00005 -0.00002 -0.00018 ) ( -0.00005 0.00007 0.00031 ) ( -0.00030 0.00030 -0.00033 ) =================================================== |S| = 0.65117E-03 pressure = -.688E-04 au = -.202E-01 Mbar = -.202E+01 GPa = -.200E+05 atm dE/da = 0.00007 dE/db = 0.00007 dE/dc = -0.00034 dE/dalpha = -0.00172 dE/dbeta = 0.00173 dE/dgamma = 0.00011 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258992E+01 main loop : 0.396733E+01 epilogue : 0.380637E+00 total : 0.693788E+01 cputime/step: 0.944601E-01 ( 42 evalulations, 19 linesearches) Time spent doing total step FFTs : 0.161584E+00 0.384724E-02 dot products : 0.717947E+00 0.170940E-01 geodesic : 0.124961E+00 0.297527E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.218827E+00 0.521016E-02 local pseudopotentials : 0.151300E-02 0.360239E-04 non-local pseudopotentials : 0.942779E-01 0.224471E-02 hartree potentials : 0.330734E-02 0.787462E-04 ion-ion interaction : 0.190561E-01 0.453716E-03 structure factors : 0.347565E-02 0.827535E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.152002E+00 0.361910E-02 queue fft : 0.711539E+00 0.169414E-01 queue fft (serial) : 0.168142E+00 0.400337E-02 queue fft (message passing): 0.529479E+00 0.126066E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:52 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 46 -34.39026614 -3.9D-06 0.00484 0.00240 0.00185 0.00601 558.5 Forcing step in negative mode 1 eval=-2.8D-02 grad=-6.6D-05 step= 9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4308 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.250173E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.250176E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.032 -2.925 0.000 > a2=< 0.000 5.820 0.000 > a3=< 0.038 -0.066 8.484 > reciprocal: b1=< 1.249 0.000 -0.006 > b2=< 0.627 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.820 b= 5.820 c= 8.484 alpha= 90.445 beta= 89.555 gamma= 120.163 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64243732 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026015E+02 -0.32497E-06 0.17110E-04 20 -0.3439026069E+02 -0.69001E-07 0.46890E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:56 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026069E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066812091E+01 ( -0.25835E+00/electron) hartree energy : 0.1088840659E+02 ( 0.13611E+01/electron) exc-corr energy : -0.8632965919E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374064972E+02 ( -0.47481E+01/ion) K.S. kinetic energy : 0.2430797993E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159956516E+02 ( -0.14499E+01/electron) K.S. V_nl energy : -0.1958102580E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2177681317E+02 ( 0.27221E+01/electron) K.S. V_xc energy : -0.1093857362E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1118738867E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5664628E-01 ( 1.541eV) occ=1.000 0.4530852E-01 ( 1.233eV) occ=1.000 0.4211954E-01 ( 1.146eV) occ=1.000 0.2272270E-02 ( 0.062eV) occ=1.000 -0.8792819E-01 ( -2.393eV) occ=1.000 -0.9130148E-01 ( -2.484eV) occ=1.000 -0.5315436E+00 ( -14.464eV) occ=1.000 -0.5334513E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9574640E-01 ( 2.605eV) occ=1.000 0.6507337E-01 ( 1.771eV) occ=1.000 0.4524464E-01 ( 1.231eV) occ=1.000 0.2244296E-01 ( 0.611eV) occ=1.000 -0.6381691E-01 ( -1.737eV) occ=1.000 -0.1205294E+00 ( -3.280eV) occ=1.000 -0.5263649E+00 ( -14.323eV) occ=1.000 -0.5513612E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9517519E-01 ( 2.590eV) occ=1.000 0.6725355E-01 ( 1.830eV) occ=1.000 0.5112396E-01 ( 1.391eV) occ=1.000 0.1436149E-01 ( 0.391eV) occ=1.000 -0.6430527E-01 ( -1.750eV) occ=1.000 -0.1178199E+00 ( -3.206eV) occ=1.000 -0.5267360E+00 ( -14.333eV) occ=1.000 -0.5514148E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9350016E-01 ( 2.544eV) occ=1.000 0.6685271E-01 ( 1.819eV) occ=1.000 0.5112382E-01 ( 1.391eV) occ=1.000 0.1812676E-01 ( 0.493eV) occ=1.000 -0.6788811E-01 ( -1.847eV) occ=1.000 -0.1169623E+00 ( -3.183eV) occ=1.000 -0.5269414E+00 ( -14.339eV) occ=1.000 -0.5509130E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1062350E+00 ( 2.891eV) occ=1.000 0.1040495E+00 ( 2.831eV) occ=1.000 0.8287256E-01 ( 2.255eV) occ=1.000 0.8266727E-01 ( 2.250eV) occ=1.000 -0.3898608E-01 ( -1.061eV) occ=1.000 -0.1414463E+00 ( -3.849eV) occ=1.000 -0.5296991E+00 ( -14.414eV) occ=1.000 -0.5724993E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9574078E-01 ( 2.605eV) occ=1.000 0.6506791E-01 ( 1.771eV) occ=1.000 0.4523801E-01 ( 1.231eV) occ=1.000 0.2245220E-01 ( 0.611eV) occ=1.000 -0.6381355E-01 ( -1.736eV) occ=1.000 -0.1205305E+00 ( -3.280eV) occ=1.000 -0.5263654E+00 ( -14.323eV) occ=1.000 -0.5513590E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9692597E-01 ( 2.638eV) occ=1.000 0.6581145E-01 ( 1.791eV) occ=1.000 0.4702094E-01 ( 1.280eV) occ=1.000 0.1943095E-01 ( 0.529eV) occ=1.000 -0.6289370E-01 ( -1.711eV) occ=1.000 -0.1208162E+00 ( -3.288eV) occ=1.000 -0.5253741E+00 ( -14.296eV) occ=1.000 -0.5525022E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9350616E-01 ( 2.544eV) occ=1.000 0.6685748E-01 ( 1.819eV) occ=1.000 0.5112262E-01 ( 1.391eV) occ=1.000 0.1811992E-01 ( 0.493eV) occ=1.000 -0.6787900E-01 ( -1.847eV) occ=1.000 -0.1169683E+00 ( -3.183eV) occ=1.000 -0.5269415E+00 ( -14.339eV) occ=1.000 -0.5509147E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5664611E-01 ( 1.541eV) occ=1.000 0.4531163E-01 ( 1.233eV) occ=1.000 0.4211663E-01 ( 1.146eV) occ=1.000 0.2272210E-02 ( 0.062eV) occ=1.000 -0.8793148E-01 ( -2.393eV) occ=1.000 -0.9129818E-01 ( -2.484eV) occ=1.000 -0.5315441E+00 ( -14.464eV) occ=1.000 -0.5334509E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439026069E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259555E+01 main loop : 0.969538E+00 epilogue : 0.385792E+00 total : 0.395088E+01 cputime/step: 0.302981E-01 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.115775E+00 0.361797E-02 dot products : 0.303910E+00 0.949718E-02 geodesic : 0.925083E-01 0.289088E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.163797E+00 0.511867E-02 local pseudopotentials : 0.122070E-03 0.381470E-05 non-local pseudopotentials : 0.537052E-01 0.167829E-02 hartree potentials : 0.246429E-02 0.770092E-04 ion-ion interaction : 0.363898E-02 0.113718E-03 structure factors : 0.229930E-02 0.718532E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.111011E+00 0.346910E-02 queue fft : 0.542466E+00 0.169521E-01 queue fft (serial) : 0.128749E+00 0.402341E-02 queue fft (message passing): 0.403041E+00 0.125950E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:14:56 2012 <<< Line search: step= 1.00 grad=-3.4D-06 hess= 8.8D-06 energy= -34.390261 mode=bracket new step= 0.19 predicted energy= -34.390266 -------- Step 47 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000389 3.08167783 0.00015950 2 O 8.0000 0.88135332 1.55220628 1.03652793 3 O 8.0000 1.80441901 -0.05146750 3.44927866 4 H 1.0000 0.88734086 1.53013186 1.98111375 5 H 1.0000 1.78881614 -0.03628742 2.50472559 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.548 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.019 -0.033 4.486 > a= 3.082 b= 3.082 c= 4.486 alpha= 90.425 beta= 89.574 gamma= 120.158 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:14:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.926 0.000 > a2=< 0.000 5.824 0.000 > a3=< 0.036 -0.063 8.477 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.824 b= 5.824 c= 8.477 alpha= 90.425 beta= 89.574 gamma= 120.158 volume : 248.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64334973 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:14:59 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026638E+02 -0.20492E-06 0.11167E-04 20 -0.3439026661E+02 -0.92613E-07 0.19248E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:14:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026661E+02 ( -0.68781E+01/ion) total orbital energy: -0.2069761119E+01 ( -0.25872E+00/electron) hartree energy : 0.1089458180E+02 ( 0.13618E+01/electron) exc-corr energy : -0.8633188686E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2373162448E+02 ( -0.47463E+01/ion) K.S. kinetic energy : 0.2430906202E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1160478198E+02 ( -0.14506E+01/electron) K.S. V_nl energy : -0.1958773093E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2178916360E+02 ( 0.27236E+01/electron) K.S. V_xc energy : -0.1093888947E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1116160281E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5659162E-01 ( 1.540eV) occ=1.000 0.4520797E-01 ( 1.230eV) occ=1.000 0.4210959E-01 ( 1.146eV) occ=1.000 0.2077939E-02 ( 0.057eV) occ=1.000 -0.8812139E-01 ( -2.398eV) occ=1.000 -0.9144090E-01 ( -2.488eV) occ=1.000 -0.5318849E+00 ( -14.473eV) occ=1.000 -0.5337605E+00 ( -14.524eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9555540E-01 ( 2.600eV) occ=1.000 0.6477888E-01 ( 1.763eV) occ=1.000 0.4523006E-01 ( 1.231eV) occ=1.000 0.2232715E-01 ( 0.608eV) occ=1.000 -0.6398452E-01 ( -1.741eV) occ=1.000 -0.1206366E+00 ( -3.283eV) occ=1.000 -0.5266438E+00 ( -14.331eV) occ=1.000 -0.5516623E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9496825E-01 ( 2.584eV) occ=1.000 0.6694452E-01 ( 1.822eV) occ=1.000 0.5107536E-01 ( 1.390eV) occ=1.000 0.1432305E-01 ( 0.390eV) occ=1.000 -0.6452935E-01 ( -1.756eV) occ=1.000 -0.1179089E+00 ( -3.208eV) occ=1.000 -0.5270136E+00 ( -14.341eV) occ=1.000 -0.5517072E+00 ( -15.013eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9331859E-01 ( 2.539eV) occ=1.000 0.6655852E-01 ( 1.811eV) occ=1.000 0.5108101E-01 ( 1.390eV) occ=1.000 0.1801448E-01 ( 0.490eV) occ=1.000 -0.6801552E-01 ( -1.851eV) occ=1.000 -0.1170884E+00 ( -3.186eV) occ=1.000 -0.5272288E+00 ( -14.347eV) occ=1.000 -0.5512081E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059739E+00 ( 2.884eV) occ=1.000 0.1038022E+00 ( 2.825eV) occ=1.000 0.8256633E-01 ( 2.247eV) occ=1.000 0.8235298E-01 ( 2.241eV) occ=1.000 -0.3910720E-01 ( -1.064eV) occ=1.000 -0.1414761E+00 ( -3.850eV) occ=1.000 -0.5299134E+00 ( -14.420eV) occ=1.000 -0.5727336E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9555193E-01 ( 2.600eV) occ=1.000 0.6477713E-01 ( 1.763eV) occ=1.000 0.4522285E-01 ( 1.231eV) occ=1.000 0.2233655E-01 ( 0.608eV) occ=1.000 -0.6398037E-01 ( -1.741eV) occ=1.000 -0.1206401E+00 ( -3.283eV) occ=1.000 -0.5266445E+00 ( -14.331eV) occ=1.000 -0.5516612E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9672757E-01 ( 2.632eV) occ=1.000 0.6549639E-01 ( 1.782eV) occ=1.000 0.4693110E-01 ( 1.277eV) occ=1.000 0.1935446E-01 ( 0.527eV) occ=1.000 -0.6301609E-01 ( -1.715eV) occ=1.000 -0.1209360E+00 ( -3.291eV) occ=1.000 -0.5256744E+00 ( -14.304eV) occ=1.000 -0.5527758E+00 ( -15.042eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9332234E-01 ( 2.539eV) occ=1.000 0.6655957E-01 ( 1.811eV) occ=1.000 0.5107949E-01 ( 1.390eV) occ=1.000 0.1800798E-01 ( 0.490eV) occ=1.000 -0.6800396E-01 ( -1.850eV) occ=1.000 -0.1170948E+00 ( -3.186eV) occ=1.000 -0.5272281E+00 ( -14.347eV) occ=1.000 -0.5512091E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5659142E-01 ( 1.540eV) occ=1.000 0.4521112E-01 ( 1.230eV) occ=1.000 0.4210663E-01 ( 1.146eV) occ=1.000 0.2077893E-02 ( 0.057eV) occ=1.000 -0.8812604E-01 ( -2.398eV) occ=1.000 -0.9143623E-01 ( -2.488eV) occ=1.000 -0.5318854E+00 ( -14.473eV) occ=1.000 -0.5337600E+00 ( -14.524eV) occ=1.000 Total BAND energy : -0.3439026661E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00009 0.00004 -0.00004 ) 2 O ( 0.00036 -0.00076 0.00028 ) 3 O ( -0.00049 0.00070 -0.00022 ) 4 H ( 0.00002 0.00005 0.00035 ) 5 H ( 0.00004 0.00002 -0.00038 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.136338E-02 |F|/nion = 0.272677E-03 max|Fatom|= 0.887574E-03 ( 0.046eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 -0.00004 -0.00018 ) ( -0.00006 0.00004 0.00031 ) ( -0.00030 0.00030 -0.00028 ) =================================================== |S| = 0.62592E-03 pressure = -.729E-04 au = -.214E-01 Mbar = -.214E+01 GPa = -.212E+05 atm dE/da = 0.00005 dE/db = 0.00004 dE/dc = -0.00028 dE/dalpha = -0.00173 dE/dbeta = 0.00174 dE/dgamma = 0.00026 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259508E+01 main loop : 0.358237E+01 epilogue : 0.390734E+00 total : 0.656818E+01 cputime/step: 0.123530E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.113507E+00 0.391405E-02 dot products : 0.665920E+00 0.229628E-01 geodesic : 0.780282E-01 0.269063E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.153013E+00 0.527632E-02 local pseudopotentials : 0.151277E-02 0.521643E-04 non-local pseudopotentials : 0.738494E-01 0.254653E-02 hartree potentials : 0.225496E-02 0.777573E-04 ion-ion interaction : 0.190918E-01 0.658339E-03 structure factors : 0.276062E-02 0.951939E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.108135E+00 0.372879E-02 queue fft : 0.492436E+00 0.169806E-01 queue fft (serial) : 0.116069E+00 0.400237E-02 queue fft (message passing): 0.366751E+00 0.126466E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:03 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 47 -34.39026661 -4.7D-07 0.00454 0.00228 0.00044 0.00162 569.1 ok ok Forcing step in negative mode 1 eval=-5.2D+01 grad= 9.3D-03 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:03 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4306 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4306 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4306 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.921 0.000 > a2=< 0.000 5.820 0.000 > a3=< 0.041 -0.072 8.483 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.820 b= 5.820 c= 8.484 alpha= 90.484 beta= 89.515 gamma= 120.124 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64253927 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:05 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438974348E+02 -0.12333E-03 0.13549E-01 20 -0.3439006074E+02 -0.57212E-05 0.16458E-04 30 -0.3439007721E+02 -0.32925E-06 0.15323E-06 40 -0.3439007803E+02 -0.87273E-07 0.88653E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439007803E+02 ( -0.68780E+01/ion) total orbital energy: -0.2069100069E+01 ( -0.25864E+00/electron) hartree energy : 0.1088021247E+02 ( 0.13600E+01/electron) exc-corr energy : -0.8633933544E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374697407E+02 ( -0.47494E+01/ion) K.S. kinetic energy : 0.2431919690E+02 ( 0.30399E+01/electron) K.S. V_l energy : -0.1159353308E+02 ( -0.14492E+01/electron) K.S. V_nl energy : -0.1970066139E+01 ( -0.24626E+00/electron) K.S. V_Hart energy : 0.2176042495E+02 ( 0.27201E+01/electron) K.S. V_xc energy : -0.1094014212E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1128045635E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5665129E-01 ( 1.542eV) occ=1.000 0.4419340E-01 ( 1.203eV) occ=1.000 0.4341110E-01 ( 1.181eV) occ=1.000 0.2964767E-02 ( 0.081eV) occ=1.000 -0.8890756E-01 ( -2.419eV) occ=1.000 -0.9114238E-01 ( -2.480eV) occ=1.000 -0.5323980E+00 ( -14.487eV) occ=1.000 -0.5341957E+00 ( -14.536eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9647771E-01 ( 2.625eV) occ=1.000 0.6603623E-01 ( 1.797eV) occ=1.000 0.4544191E-01 ( 1.237eV) occ=1.000 0.2226785E-01 ( 0.606eV) occ=1.000 -0.6533608E-01 ( -1.778eV) occ=1.000 -0.1201889E+00 ( -3.271eV) occ=1.000 -0.5267999E+00 ( -14.335eV) occ=1.000 -0.5524446E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9475504E-01 ( 2.578eV) occ=1.000 0.6786190E-01 ( 1.847eV) occ=1.000 0.5171249E-01 ( 1.407eV) occ=1.000 0.1584315E-01 ( 0.431eV) occ=1.000 -0.6791950E-01 ( -1.848eV) occ=1.000 -0.1163182E+00 ( -3.165eV) occ=1.000 -0.5273579E+00 ( -14.350eV) occ=1.000 -0.5523093E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9426177E-01 ( 2.565eV) occ=1.000 0.6789268E-01 ( 1.847eV) occ=1.000 0.5112418E-01 ( 1.391eV) occ=1.000 0.1706399E-01 ( 0.464eV) occ=1.000 -0.6735461E-01 ( -1.833eV) occ=1.000 -0.1178392E+00 ( -3.207eV) occ=1.000 -0.5272170E+00 ( -14.346eV) occ=1.000 -0.5521266E+00 ( -15.024eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055372E+00 ( 2.872eV) occ=1.000 0.1053062E+00 ( 2.866eV) occ=1.000 0.8408983E-01 ( 2.288eV) occ=1.000 0.8375591E-01 ( 2.279eV) occ=1.000 -0.4084631E-01 ( -1.111eV) occ=1.000 -0.1415337E+00 ( -3.851eV) occ=1.000 -0.5298616E+00 ( -14.418eV) occ=1.000 -0.5736669E+00 ( -15.610eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9647514E-01 ( 2.625eV) occ=1.000 0.6603240E-01 ( 1.797eV) occ=1.000 0.4544694E-01 ( 1.237eV) occ=1.000 0.2226203E-01 ( 0.606eV) occ=1.000 -0.6533797E-01 ( -1.778eV) occ=1.000 -0.1201838E+00 ( -3.270eV) occ=1.000 -0.5268009E+00 ( -14.335eV) occ=1.000 -0.5524422E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9651454E-01 ( 2.626eV) occ=1.000 0.6639671E-01 ( 1.807eV) occ=1.000 0.4547923E-01 ( 1.238eV) occ=1.000 0.2213408E-01 ( 0.602eV) occ=1.000 -0.6289466E-01 ( -1.711eV) occ=1.000 -0.1219780E+00 ( -3.319eV) occ=1.000 -0.5257101E+00 ( -14.305eV) occ=1.000 -0.5536139E+00 ( -15.065eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9426523E-01 ( 2.565eV) occ=1.000 0.6789590E-01 ( 1.848eV) occ=1.000 0.5112688E-01 ( 1.391eV) occ=1.000 0.1706303E-01 ( 0.464eV) occ=1.000 -0.6736003E-01 ( -1.833eV) occ=1.000 -0.1178370E+00 ( -3.207eV) occ=1.000 -0.5272188E+00 ( -14.346eV) occ=1.000 -0.5521268E+00 ( -15.024eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5665160E-01 ( 1.542eV) occ=1.000 0.4418883E-01 ( 1.202eV) occ=1.000 0.4341547E-01 ( 1.181eV) occ=1.000 0.2964790E-02 ( 0.081eV) occ=1.000 -0.8890651E-01 ( -2.419eV) occ=1.000 -0.9114352E-01 ( -2.480eV) occ=1.000 -0.5323977E+00 ( -14.487eV) occ=1.000 -0.5341959E+00 ( -14.536eV) occ=1.000 Total BAND energy : -0.3439007803E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260824E+01 main loop : 0.247880E+01 epilogue : 0.383776E+00 total : 0.547081E+01 cputime/step: 0.313772E-01 ( 79 evalulations, 35 linesearches) Time spent doing total step FFTs : 0.284700E+00 0.360379E-02 dot products : 0.650473E+00 0.823383E-02 geodesic : 0.327685E+00 0.414791E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.404233E+00 0.511688E-02 local pseudopotentials : 0.123978E-03 0.156934E-05 non-local pseudopotentials : 0.130121E+00 0.164710E-02 hartree potentials : 0.596881E-02 0.755545E-04 ion-ion interaction : 0.721097E-02 0.912781E-04 structure factors : 0.501537E-02 0.634856E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.269341E+00 0.340938E-02 queue fft : 0.133570E+01 0.169076E-01 queue fft (serial) : 0.316549E+00 0.400695E-02 queue fft (message passing): 0.993077E+00 0.125706E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:08 2012 <<< Line search: step= 1.00 grad=-9.0D-05 hess= 2.8D-04 energy= -34.390078 mode=bracket new step= 0.16 predicted energy= -34.390274 -------- Step 48 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.01975981 3.04731397 4.48623408 2 O 8.0000 0.88251468 1.54977319 1.03962601 3 O 8.0000 1.80327979 -0.04975366 3.44701412 4 H 1.0000 0.88691872 1.53076340 1.98306545 5 H 1.0000 1.78950331 -0.03740637 2.50287496 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.548 0.000 > a2=< 0.000 3.082 0.000 > a3=< 0.020 -0.034 4.486 > a= 3.082 b= 3.082 c= 4.487 alpha= 90.435 beta= 89.565 gamma= 120.152 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:08 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.925 0.000 > a2=< 0.000 5.823 0.000 > a3=< 0.037 -0.064 8.478 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.627 1.079 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.823 b= 5.823 c= 8.478 alpha= 90.435 beta= 89.565 gamma= 120.152 volume : 248.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64321942 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439004129E+02 -0.86706E-04 0.95442E-02 20 -0.3439026261E+02 -0.39351E-05 0.10995E-04 30 -0.3439027378E+02 -0.21881E-06 0.97748E-07 40 -0.3439027426E+02 -0.79261E-07 0.38490E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:13 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027426E+02 ( -0.68781E+01/ion) total orbital energy: -0.2069718982E+01 ( -0.25871E+00/electron) hartree energy : 0.1089182458E+02 ( 0.13615E+01/electron) exc-corr energy : -0.8633335130E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2373452108E+02 ( -0.47469E+01/ion) K.S. kinetic energy : 0.2431087912E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1160272543E+02 ( -0.14503E+01/electron) K.S. V_nl energy : -0.1960758144E+01 ( -0.24509E+00/electron) K.S. V_Hart energy : 0.2178364917E+02 ( 0.27230E+01/electron) K.S. V_xc energy : -0.1093912552E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1118412838E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5659453E-01 ( 1.540eV) occ=1.000 0.4497933E-01 ( 1.224eV) occ=1.000 0.4236741E-01 ( 1.153eV) occ=1.000 0.2227231E-02 ( 0.061eV) occ=1.000 -0.8836393E-01 ( -2.405eV) occ=1.000 -0.9128515E-01 ( -2.484eV) occ=1.000 -0.5319851E+00 ( -14.476eV) occ=1.000 -0.5338244E+00 ( -14.526eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9570145E-01 ( 2.604eV) occ=1.000 0.6497695E-01 ( 1.768eV) occ=1.000 0.4526669E-01 ( 1.232eV) occ=1.000 0.2230670E-01 ( 0.607eV) occ=1.000 -0.6420279E-01 ( -1.747eV) occ=1.000 -0.1205695E+00 ( -3.281eV) occ=1.000 -0.5266804E+00 ( -14.332eV) occ=1.000 -0.5517882E+00 ( -15.015eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9492180E-01 ( 2.583eV) occ=1.000 0.6710170E-01 ( 1.826eV) occ=1.000 0.5115464E-01 ( 1.392eV) occ=1.000 0.1459207E-01 ( 0.397eV) occ=1.000 -0.6508985E-01 ( -1.771eV) occ=1.000 -0.1176604E+00 ( -3.202eV) occ=1.000 -0.5270817E+00 ( -14.343eV) occ=1.000 -0.5518030E+00 ( -15.015eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9347076E-01 ( 2.543eV) occ=1.000 0.6677186E-01 ( 1.817eV) occ=1.000 0.5108411E-01 ( 1.390eV) occ=1.000 0.1785269E-01 ( 0.486eV) occ=1.000 -0.6790643E-01 ( -1.848eV) occ=1.000 -0.1172174E+00 ( -3.190eV) occ=1.000 -0.5272371E+00 ( -14.347eV) occ=1.000 -0.5513570E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058946E+00 ( 2.882eV) occ=1.000 0.1040500E+00 ( 2.831eV) occ=1.000 0.8281510E-01 ( 2.254eV) occ=1.000 0.8258618E-01 ( 2.247eV) occ=1.000 -0.3939530E-01 ( -1.072eV) occ=1.000 -0.1414953E+00 ( -3.850eV) occ=1.000 -0.5299190E+00 ( -14.420eV) occ=1.000 -0.5728812E+00 ( -15.589eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9569820E-01 ( 2.604eV) occ=1.000 0.6497473E-01 ( 1.768eV) occ=1.000 0.4526162E-01 ( 1.232eV) occ=1.000 0.2231347E-01 ( 0.607eV) occ=1.000 -0.6419966E-01 ( -1.747eV) occ=1.000 -0.1205715E+00 ( -3.281eV) occ=1.000 -0.5266811E+00 ( -14.332eV) occ=1.000 -0.5517869E+00 ( -15.015eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9668248E-01 ( 2.631eV) occ=1.000 0.6564946E-01 ( 1.786eV) occ=1.000 0.4668392E-01 ( 1.270eV) occ=1.000 0.1981654E-01 ( 0.539eV) occ=1.000 -0.6301445E-01 ( -1.715eV) occ=1.000 -0.1211061E+00 ( -3.295eV) occ=1.000 -0.5256900E+00 ( -14.305eV) occ=1.000 -0.5529121E+00 ( -15.046eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9347443E-01 ( 2.544eV) occ=1.000 0.6677340E-01 ( 1.817eV) occ=1.000 0.5108349E-01 ( 1.390eV) occ=1.000 0.1784680E-01 ( 0.486eV) occ=1.000 -0.6789768E-01 ( -1.848eV) occ=1.000 -0.1172224E+00 ( -3.190eV) occ=1.000 -0.5272368E+00 ( -14.347eV) occ=1.000 -0.5513579E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5659446E-01 ( 1.540eV) occ=1.000 0.4498165E-01 ( 1.224eV) occ=1.000 0.4236516E-01 ( 1.153eV) occ=1.000 0.2227184E-02 ( 0.061eV) occ=1.000 -0.8836789E-01 ( -2.405eV) occ=1.000 -0.9128118E-01 ( -2.484eV) occ=1.000 -0.5319854E+00 ( -14.476eV) occ=1.000 -0.5338241E+00 ( -14.526eV) occ=1.000 Total BAND energy : -0.3439027426E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00015) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00006 0.00003 0.00019 ) 2 O ( 0.00031 -0.00063 -0.00148 ) 3 O ( -0.00040 0.00059 0.00114 ) 4 H ( 0.00007 -0.00005 0.00149 ) 5 H ( -0.00001 0.00010 -0.00062 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.266974E-02 |F|/nion = 0.533949E-03 max|Fatom|= 0.163411E-02 ( 0.084eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00012 -0.00005 -0.00012 ) ( -0.00013 0.00016 0.00021 ) ( -0.00020 0.00020 -0.00025 ) =================================================== |S| = 0.51370E-03 pressure = 0.991E-05 au = 0.291E-02 Mbar = 0.291E+00 GPa = 0.288E+04 atm dE/da = 0.00016 dE/db = 0.00016 dE/dc = -0.00025 dE/dalpha = -0.00119 dE/dbeta = 0.00118 dE/dgamma = 0.00030 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257676E+01 main loop : 0.510103E+01 epilogue : 0.388136E+00 total : 0.806593E+01 cputime/step: 0.662472E-01 ( 77 evalulations, 34 linesearches) Time spent doing total step FFTs : 0.285210E+00 0.370403E-02 dot products : 0.971783E+00 0.126206E-01 geodesic : 0.295551E+00 0.383833E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.396613E+00 0.515082E-02 local pseudopotentials : 0.153399E-02 0.199219E-04 non-local pseudopotentials : 0.151960E+00 0.197351E-02 hartree potentials : 0.591540E-02 0.768234E-04 ion-ion interaction : 0.226710E-01 0.294428E-03 structure factors : 0.558993E-02 0.725965E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.268144E+00 0.348239E-02 queue fft : 0.130100E+01 0.168961E-01 queue fft (serial) : 0.308214E+00 0.400278E-02 queue fft (message passing): 0.967853E+00 0.125695E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:16 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 48 -34.39027426 -7.6D-06 0.01262 0.00484 0.00045 0.00098 582.7 ok ok Forcing step in negative mode 1 eval=-1.9D+00 grad= 2.1D-03 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:16 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.141333E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.125457E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.902 0.000 > a2=< 0.000 5.813 0.000 > a3=< 0.055 -0.095 8.474 > reciprocal: b1=< 1.247 0.000 -0.008 > b2=< 0.623 1.081 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.813 b= 5.813 c= 8.475 alpha= 90.643 beta= 89.354 gamma= 119.952 volume : 248.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.64307531 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.191> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:19 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439010899E+02 -0.44958E-04 0.41246E-02 20 -0.3439022773E+02 -0.20799E-05 0.59422E-05 30 -0.3439023357E+02 -0.11371E-06 0.47143E-07 40 -0.3439023366E+02 -0.86874E-07 0.16920E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:21 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439023366E+02 ( -0.68780E+01/ion) total orbital energy: -0.2061165294E+01 ( -0.25765E+00/electron) hartree energy : 0.1087300431E+02 ( 0.13591E+01/electron) exc-corr energy : -0.8633931158E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2376215479E+02 ( -0.47524E+01/ion) K.S. kinetic energy : 0.2431538655E+02 ( 0.30394E+01/electron) K.S. V_l energy : -0.1158671123E+02 ( -0.14483E+01/electron) K.S. V_nl energy : -0.1964584816E+01 ( -0.24557E+00/electron) K.S. V_Hart energy : 0.2174600863E+02 ( 0.27183E+01/electron) K.S. V_xc energy : -0.1094002190E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1129042021E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.185> orbital energies: 0.5710909E-01 ( 1.554eV) occ=1.000 0.4475853E-01 ( 1.218eV) occ=1.000 0.4367231E-01 ( 1.188eV) occ=1.000 0.2980565E-02 ( 0.081eV) occ=1.000 -0.8855632E-01 ( -2.410eV) occ=1.000 -0.9037376E-01 ( -2.459eV) occ=1.000 -0.5316093E+00 ( -14.466eV) occ=1.000 -0.5333358E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9697405E-01 ( 2.639eV) occ=1.000 0.6624138E-01 ( 1.803eV) occ=1.000 0.4590526E-01 ( 1.249eV) occ=1.000 0.2236260E-01 ( 0.609eV) occ=1.000 -0.6429703E-01 ( -1.750eV) occ=1.000 -0.1198976E+00 ( -3.263eV) occ=1.000 -0.5261757E+00 ( -14.318eV) occ=1.000 -0.5515705E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.191> orbital energies: 0.9476849E-01 ( 2.579eV) occ=1.000 0.6731228E-01 ( 1.832eV) occ=1.000 0.5213087E-01 ( 1.419eV) occ=1.000 0.1612229E-01 ( 0.439eV) occ=1.000 -0.6644450E-01 ( -1.808eV) occ=1.000 -0.1160156E+00 ( -3.157eV) occ=1.000 -0.5266453E+00 ( -14.331eV) occ=1.000 -0.5512947E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9470345E-01 ( 2.577eV) occ=1.000 0.6812992E-01 ( 1.854eV) occ=1.000 0.5153620E-01 ( 1.402eV) occ=1.000 0.1766016E-01 ( 0.481eV) occ=1.000 -0.6689849E-01 ( -1.820eV) occ=1.000 -0.1173355E+00 ( -3.193eV) occ=1.000 -0.5265222E+00 ( -14.328eV) occ=1.000 -0.5513124E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058476E+00 ( 2.880eV) occ=1.000 0.1056784E+00 ( 2.876eV) occ=1.000 0.8423420E-01 ( 2.292eV) occ=1.000 0.8338225E-01 ( 2.269eV) occ=1.000 -0.3946086E-01 ( -1.074eV) occ=1.000 -0.1410678E+00 ( -3.839eV) occ=1.000 -0.5292344E+00 ( -14.401eV) occ=1.000 -0.5728256E+00 ( -15.588eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9697676E-01 ( 2.639eV) occ=1.000 0.6624211E-01 ( 1.803eV) occ=1.000 0.4590572E-01 ( 1.249eV) occ=1.000 0.2235853E-01 ( 0.608eV) occ=1.000 -0.6429529E-01 ( -1.750eV) occ=1.000 -0.1198949E+00 ( -3.263eV) occ=1.000 -0.5261786E+00 ( -14.318eV) occ=1.000 -0.5515667E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9643743E-01 ( 2.624eV) occ=1.000 0.6592050E-01 ( 1.794eV) occ=1.000 0.4656111E-01 ( 1.267eV) occ=1.000 0.2218029E-01 ( 0.604eV) occ=1.000 -0.6238713E-01 ( -1.698eV) occ=1.000 -0.1211772E+00 ( -3.297eV) occ=1.000 -0.5248361E+00 ( -14.282eV) occ=1.000 -0.5527377E+00 ( -15.041eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9470651E-01 ( 2.577eV) occ=1.000 0.6813082E-01 ( 1.854eV) occ=1.000 0.5153762E-01 ( 1.402eV) occ=1.000 0.1765355E-01 ( 0.480eV) occ=1.000 -0.6689583E-01 ( -1.820eV) occ=1.000 -0.1173337E+00 ( -3.193eV) occ=1.000 -0.5265240E+00 ( -14.328eV) occ=1.000 -0.5513121E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.185> orbital energies: 0.5710719E-01 ( 1.554eV) occ=1.000 0.4475852E-01 ( 1.218eV) occ=1.000 0.4367320E-01 ( 1.188eV) occ=1.000 0.2980323E-02 ( 0.081eV) occ=1.000 -0.8855750E-01 ( -2.410eV) occ=1.000 -0.9036918E-01 ( -2.459eV) occ=1.000 -0.5316087E+00 ( -14.466eV) occ=1.000 -0.5333359E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439023366E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261386E+01 main loop : 0.218604E+01 epilogue : 0.385614E+00 total : 0.518551E+01 cputime/step: 0.307894E-01 ( 71 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.256804E+00 0.361696E-02 dot products : 0.536278E+00 0.755322E-02 geodesic : 0.243872E+00 0.343482E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.362913E+00 0.511146E-02 local pseudopotentials : 0.123978E-03 0.174616E-05 non-local pseudopotentials : 0.117821E+00 0.165945E-02 hartree potentials : 0.542545E-02 0.764148E-04 ion-ion interaction : 0.722909E-02 0.101818E-03 structure factors : 0.458430E-02 0.645676E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.240516E+00 0.338754E-02 queue fft : 0.120134E+01 0.169203E-01 queue fft (serial) : 0.284996E+00 0.401403E-02 queue fft (message passing): 0.892758E+00 0.125741E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:21 2012 <<< Line search: step= 1.00 grad=-2.8D-05 hess= 6.9D-05 energy= -34.390234 mode=bracket new step= 0.20 predicted energy= -34.390277 -------- Step 49 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02181886 3.04293484 4.48594244 2 O 8.0000 0.88395610 1.54731715 1.04146738 3 O 8.0000 1.80381036 -0.04930367 3.44549820 4 H 1.0000 0.88741099 1.53022510 1.98461390 5 H 1.0000 1.79118582 -0.03870476 2.50161464 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.545 0.000 > a2=< 0.000 3.080 0.000 > a3=< 0.022 -0.037 4.486 > a= 3.080 b= 3.080 c= 4.486 alpha= 90.477 beta= 89.522 gamma= 120.111 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.079 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:21 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.142578E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.157730E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.286600E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.142123E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.122352E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.920 0.000 > a2=< 0.000 5.821 0.000 > a3=< 0.041 -0.071 8.477 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.079 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.821 b= 5.821 c= 8.478 alpha= 90.477 beta= 89.522 gamma= 120.111 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64319013 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:24 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439019839E+02 -0.28173E-04 0.26107E-02 20 -0.3439027290E+02 -0.12748E-05 0.36296E-05 30 -0.3439027641E+02 -0.93840E-07 0.26464E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:26 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027641E+02 ( -0.68781E+01/ion) total orbital energy: -0.2067973884E+01 ( -0.25850E+00/electron) hartree energy : 0.1088791159E+02 ( 0.13610E+01/electron) exc-corr energy : -0.8633471857E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374024809E+02 ( -0.47480E+01/ion) K.S. kinetic energy : 0.2431187480E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159941794E+02 ( -0.14499E+01/electron) K.S. V_nl energy : -0.1961570036E+01 ( -0.24520E+00/electron) K.S. V_Hart energy : 0.2177582317E+02 ( 0.27220E+01/electron) K.S. V_xc energy : -0.1093932900E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120643239E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5670020E-01 ( 1.543eV) occ=1.000 0.4492392E-01 ( 1.222eV) occ=1.000 0.4264097E-01 ( 1.160eV) occ=1.000 0.2384017E-02 ( 0.065eV) occ=1.000 -0.8846899E-01 ( -2.407eV) occ=1.000 -0.9103416E-01 ( -2.477eV) occ=1.000 -0.5319143E+00 ( -14.474eV) occ=1.000 -0.5337212E+00 ( -14.523eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9596461E-01 ( 2.611eV) occ=1.000 0.6523214E-01 ( 1.775eV) occ=1.000 0.4539987E-01 ( 1.235eV) occ=1.000 0.2231743E-01 ( 0.607eV) occ=1.000 -0.6422310E-01 ( -1.748eV) occ=1.000 -0.1204311E+00 ( -3.277eV) occ=1.000 -0.5265800E+00 ( -14.329eV) occ=1.000 -0.5517434E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9488814E-01 ( 2.582eV) occ=1.000 0.6714987E-01 ( 1.827eV) occ=1.000 0.5134986E-01 ( 1.397eV) occ=1.000 0.1491445E-01 ( 0.406eV) occ=1.000 -0.6537228E-01 ( -1.779eV) occ=1.000 -0.1173261E+00 ( -3.193eV) occ=1.000 -0.5269958E+00 ( -14.340eV) occ=1.000 -0.5516985E+00 ( -15.013eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9372607E-01 ( 2.550eV) occ=1.000 0.6704621E-01 ( 1.824eV) occ=1.000 0.5117760E-01 ( 1.393eV) occ=1.000 0.1781265E-01 ( 0.485eV) occ=1.000 -0.6770065E-01 ( -1.842eV) occ=1.000 -0.1172411E+00 ( -3.190eV) occ=1.000 -0.5270935E+00 ( -14.343eV) occ=1.000 -0.5513479E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058492E+00 ( 2.880eV) occ=1.000 0.1044229E+00 ( 2.842eV) occ=1.000 0.8310390E-01 ( 2.261eV) occ=1.000 0.8275249E-01 ( 2.252eV) occ=1.000 -0.3941168E-01 ( -1.072eV) occ=1.000 -0.1414086E+00 ( -3.848eV) occ=1.000 -0.5297825E+00 ( -14.416eV) occ=1.000 -0.5728686E+00 ( -15.589eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9596200E-01 ( 2.611eV) occ=1.000 0.6522988E-01 ( 1.775eV) occ=1.000 0.4539570E-01 ( 1.235eV) occ=1.000 0.2232184E-01 ( 0.607eV) occ=1.000 -0.6422024E-01 ( -1.748eV) occ=1.000 -0.1204322E+00 ( -3.277eV) occ=1.000 -0.5265811E+00 ( -14.329eV) occ=1.000 -0.5517416E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9663277E-01 ( 2.630eV) occ=1.000 0.6570918E-01 ( 1.788eV) occ=1.000 0.4665920E-01 ( 1.270eV) occ=1.000 0.2030315E-01 ( 0.552eV) occ=1.000 -0.6289368E-01 ( -1.711eV) occ=1.000 -0.1211179E+00 ( -3.296eV) occ=1.000 -0.5255185E+00 ( -14.300eV) occ=1.000 -0.5528762E+00 ( -15.045eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9372941E-01 ( 2.551eV) occ=1.000 0.6704760E-01 ( 1.824eV) occ=1.000 0.5117771E-01 ( 1.393eV) occ=1.000 0.1780685E-01 ( 0.485eV) occ=1.000 -0.6769314E-01 ( -1.842eV) occ=1.000 -0.1172449E+00 ( -3.190eV) occ=1.000 -0.5270937E+00 ( -14.343eV) occ=1.000 -0.5513486E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5670024E-01 ( 1.543eV) occ=1.000 0.4492584E-01 ( 1.223eV) occ=1.000 0.4263909E-01 ( 1.160eV) occ=1.000 0.2383966E-02 ( 0.065eV) occ=1.000 -0.8847272E-01 ( -2.407eV) occ=1.000 -0.9103046E-01 ( -2.477eV) occ=1.000 -0.5319144E+00 ( -14.474eV) occ=1.000 -0.5337211E+00 ( -14.523eV) occ=1.000 Total BAND energy : -0.3439027641E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00015) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00002 0.00026 ) 2 O ( 0.00022 -0.00044 -0.00221 ) 3 O ( -0.00028 0.00041 0.00177 ) 4 H ( 0.00010 -0.00009 0.00174 ) 5 H ( -0.00003 0.00014 -0.00086 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.351861E-02 |F|/nion = 0.703722E-03 max|Fatom|= 0.226440E-02 ( 0.116eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00015 -0.00002 -0.00005 ) ( -0.00011 0.00018 0.00009 ) ( -0.00008 0.00009 -0.00024 ) =================================================== |S| = 0.38610E-03 pressure = 0.276E-04 au = 0.811E-02 Mbar = 0.811E+00 GPa = 0.800E+04 atm dE/da = 0.00018 dE/db = 0.00018 dE/dc = -0.00024 dE/dalpha = -0.00050 dE/dbeta = 0.00048 dE/dgamma = 0.00011 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261183E+01 main loop : 0.468604E+01 epilogue : 0.383373E+00 total : 0.768125E+01 cputime/step: 0.720930E-01 ( 65 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.241946E+00 0.372224E-02 dot products : 0.835687E+00 0.128567E-01 geodesic : 0.206422E+00 0.317572E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.335819E+00 0.516644E-02 local pseudopotentials : 0.149465E-02 0.229946E-04 non-local pseudopotentials : 0.132468E+00 0.203796E-02 hartree potentials : 0.502944E-02 0.773760E-04 ion-ion interaction : 0.208719E-01 0.321106E-03 structure factors : 0.487897E-02 0.750611E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.228976E+00 0.352270E-02 queue fft : 0.110298E+01 0.169690E-01 queue fft (serial) : 0.261757E+00 0.402704E-02 queue fft (message passing): 0.819657E+00 0.126101E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:29 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 49 -34.39027641 -2.1D-06 0.01870 0.00646 0.00074 0.00202 595.7 ok Forcing step in negative mode 1 eval=-8.4D-01 grad= 1.8D-04 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.138713E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.125379E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.901 0.000 > a2=< 0.000 5.810 0.000 > a3=< 0.054 -0.094 8.471 > reciprocal: b1=< 1.248 0.000 -0.008 > b2=< 0.623 1.081 0.008 > b3=< 0.000 0.000 0.742 > lattice: a= 5.810 b= 5.810 c= 8.471 alpha= 90.634 beta= 89.365 gamma= 119.951 volume : 247.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64298707 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.191> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:32 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439021223E+02 -0.16483E-04 0.13700E-02 20 -0.3439025597E+02 -0.74142E-06 0.20678E-05 30 -0.3439025787E+02 -0.96932E-07 0.12035E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439025787E+02 ( -0.68781E+01/ion) total orbital energy: -0.2054871747E+01 ( -0.25686E+00/electron) hartree energy : 0.1086635216E+02 ( 0.13583E+01/electron) exc-corr energy : -0.8634773179E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2377531358E+02 ( -0.47551E+01/ion) K.S. kinetic energy : 0.2431714073E+02 ( 0.30396E+01/electron) K.S. V_l energy : -0.1158093266E+02 ( -0.14476E+01/electron) K.S. V_nl energy : -0.1963123661E+01 ( -0.24539E+00/electron) K.S. V_Hart energy : 0.2173270432E+02 ( 0.27166E+01/electron) K.S. V_xc energy : -0.1094105280E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1131878469E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5749069E-01 ( 1.564eV) occ=1.000 0.4525117E-01 ( 1.231eV) occ=1.000 0.4388770E-01 ( 1.194eV) occ=1.000 0.3193249E-02 ( 0.087eV) occ=1.000 -0.8817846E-01 ( -2.399eV) occ=1.000 -0.8998045E-01 ( -2.449eV) occ=1.000 -0.5310939E+00 ( -14.452eV) occ=1.000 -0.5328395E+00 ( -14.499eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9734008E-01 ( 2.649eV) occ=1.000 0.6650999E-01 ( 1.810eV) occ=1.000 0.4629628E-01 ( 1.260eV) occ=1.000 0.2269528E-01 ( 0.618eV) occ=1.000 -0.6371986E-01 ( -1.734eV) occ=1.000 -0.1196474E+00 ( -3.256eV) occ=1.000 -0.5257082E+00 ( -14.305eV) occ=1.000 -0.5510921E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.191> orbital energies: 0.9523509E-01 ( 2.591eV) occ=1.000 0.6761693E-01 ( 1.840eV) occ=1.000 0.5244849E-01 ( 1.427eV) occ=1.000 0.1632229E-01 ( 0.444eV) occ=1.000 -0.6564544E-01 ( -1.786eV) occ=1.000 -0.1158876E+00 ( -3.153eV) occ=1.000 -0.5261617E+00 ( -14.318eV) occ=1.000 -0.5508269E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9505927E-01 ( 2.587eV) occ=1.000 0.6839808E-01 ( 1.861eV) occ=1.000 0.5192348E-01 ( 1.413eV) occ=1.000 0.1812488E-01 ( 0.493eV) occ=1.000 -0.6655238E-01 ( -1.811eV) occ=1.000 -0.1169484E+00 ( -3.182eV) occ=1.000 -0.5260784E+00 ( -14.315eV) occ=1.000 -0.5508156E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1062221E+00 ( 2.890eV) occ=1.000 0.1061903E+00 ( 2.890eV) occ=1.000 0.8448798E-01 ( 2.299eV) occ=1.000 0.8364558E-01 ( 2.276eV) occ=1.000 -0.3872234E-01 ( -1.054eV) occ=1.000 -0.1407950E+00 ( -3.831eV) occ=1.000 -0.5288301E+00 ( -14.390eV) occ=1.000 -0.5724031E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9734934E-01 ( 2.649eV) occ=1.000 0.6651675E-01 ( 1.810eV) occ=1.000 0.4629614E-01 ( 1.260eV) occ=1.000 0.2269397E-01 ( 0.618eV) occ=1.000 -0.6371778E-01 ( -1.734eV) occ=1.000 -0.1196466E+00 ( -3.256eV) occ=1.000 -0.5257104E+00 ( -14.305eV) occ=1.000 -0.5510897E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9691678E-01 ( 2.637eV) occ=1.000 0.6621747E-01 ( 1.802eV) occ=1.000 0.4714062E-01 ( 1.283eV) occ=1.000 0.2219702E-01 ( 0.604eV) occ=1.000 -0.6196949E-01 ( -1.686eV) occ=1.000 -0.1207561E+00 ( -3.286eV) occ=1.000 -0.5243816E+00 ( -14.269eV) occ=1.000 -0.5522473E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9506757E-01 ( 2.587eV) occ=1.000 0.6840342E-01 ( 1.861eV) occ=1.000 0.5192421E-01 ( 1.413eV) occ=1.000 0.1811878E-01 ( 0.493eV) occ=1.000 -0.6654805E-01 ( -1.811eV) occ=1.000 -0.1169478E+00 ( -3.182eV) occ=1.000 -0.5260794E+00 ( -14.315eV) occ=1.000 -0.5508156E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5748869E-01 ( 1.564eV) occ=1.000 0.4525153E-01 ( 1.231eV) occ=1.000 0.4388811E-01 ( 1.194eV) occ=1.000 0.3193053E-02 ( 0.087eV) occ=1.000 -0.8818070E-01 ( -2.400eV) occ=1.000 -0.8997471E-01 ( -2.448eV) occ=1.000 -0.5310935E+00 ( -14.452eV) occ=1.000 -0.5328394E+00 ( -14.499eV) occ=1.000 Total BAND energy : -0.3439025787E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258916E+01 main loop : 0.185093E+01 epilogue : 0.383834E+00 total : 0.482393E+01 cputime/step: 0.303432E-01 ( 61 evalulations, 27 linesearches) Time spent doing total step FFTs : 0.218601E+00 0.358363E-02 dot products : 0.431556E+00 0.707469E-02 geodesic : 0.187353E+00 0.307136E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.312237E+00 0.511864E-02 local pseudopotentials : 0.123024E-03 0.201679E-05 non-local pseudopotentials : 0.100510E+00 0.164771E-02 hartree potentials : 0.466824E-02 0.765285E-04 ion-ion interaction : 0.538993E-02 0.883595E-04 structure factors : 0.394081E-02 0.646035E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.207976E+00 0.340945E-02 queue fft : 0.103175E+01 0.169139E-01 queue fft (serial) : 0.244132E+00 0.400217E-02 queue fft (message passing): 0.767538E+00 0.125826E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:34 2012 <<< Line search: step= 1.00 grad=-1.0D-05 hess= 2.9D-05 energy= -34.390258 mode=bracket new step= 0.18 predicted energy= -34.390277 -------- Step 50 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00026226 3.07926298 0.00007162 2 O 8.0000 0.88471376 1.54575219 1.04215321 3 O 8.0000 1.80410402 -0.04914486 3.44461824 4 H 1.0000 0.88770186 1.52964254 1.98528123 5 H 1.0000 1.79207634 -0.03941488 2.50081840 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.544 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.040 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.505 beta= 89.494 gamma= 120.083 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:34 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.140616E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.158129E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.169132E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.142042E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.120576E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.917 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.043 -0.075 8.476 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.505 beta= 89.494 gamma= 120.083 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64315412 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:37 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439024478E+02 -0.11008E-04 0.92257E-03 20 -0.3439027386E+02 -0.48331E-06 0.13477E-05 30 -0.3439027503E+02 -0.81415E-07 0.66462E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:39 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027503E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065682411E+01 ( -0.25821E+00/electron) hartree energy : 0.1088401751E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633700817E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374650625E+02 ( -0.47493E+01/ion) K.S. kinetic energy : 0.2431276634E+02 ( 0.30391E+01/electron) K.S. V_l energy : -0.1159608544E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1961817962E+01 ( -0.24523E+00/electron) K.S. V_Hart energy : 0.2176803501E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093963195E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122661363E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5684113E-01 ( 1.547eV) occ=1.000 0.4497824E-01 ( 1.224eV) occ=1.000 0.4286441E-01 ( 1.166eV) occ=1.000 0.2528415E-02 ( 0.069eV) occ=1.000 -0.8844504E-01 ( -2.407eV) occ=1.000 -0.9082374E-01 ( -2.471eV) occ=1.000 -0.5317736E+00 ( -14.470eV) occ=1.000 -0.5335641E+00 ( -14.519eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9620767E-01 ( 2.618eV) occ=1.000 0.6545525E-01 ( 1.781eV) occ=1.000 0.4555816E-01 ( 1.240eV) occ=1.000 0.2238190E-01 ( 0.609eV) occ=1.000 -0.6413702E-01 ( -1.745eV) occ=1.000 -0.1202930E+00 ( -3.273eV) occ=1.000 -0.5264278E+00 ( -14.325eV) occ=1.000 -0.5516293E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9494611E-01 ( 2.584eV) occ=1.000 0.6723139E-01 ( 1.829eV) occ=1.000 0.5154130E-01 ( 1.403eV) occ=1.000 0.1516618E-01 ( 0.413eV) occ=1.000 -0.6542638E-01 ( -1.780eV) occ=1.000 -0.1170722E+00 ( -3.186eV) occ=1.000 -0.5268504E+00 ( -14.336eV) occ=1.000 -0.5515451E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396138E-01 ( 2.557eV) occ=1.000 0.6728215E-01 ( 1.831eV) occ=1.000 0.5130783E-01 ( 1.396eV) occ=1.000 0.1786560E-01 ( 0.486eV) occ=1.000 -0.6749882E-01 ( -1.837eV) occ=1.000 -0.1171909E+00 ( -3.189eV) occ=1.000 -0.5269157E+00 ( -14.338eV) occ=1.000 -0.5512550E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059120E+00 ( 2.882eV) occ=1.000 0.1047361E+00 ( 2.850eV) occ=1.000 0.8334591E-01 ( 2.268eV) occ=1.000 0.8290916E-01 ( 2.256eV) occ=1.000 -0.3929294E-01 ( -1.069eV) occ=1.000 -0.1413013E+00 ( -3.845eV) occ=1.000 -0.5296160E+00 ( -14.412eV) occ=1.000 -0.5727871E+00 ( -15.586eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620549E-01 ( 2.618eV) occ=1.000 0.6545322E-01 ( 1.781eV) occ=1.000 0.4555446E-01 ( 1.240eV) occ=1.000 0.2238519E-01 ( 0.609eV) occ=1.000 -0.6413431E-01 ( -1.745eV) occ=1.000 -0.1202938E+00 ( -3.273eV) occ=1.000 -0.5264291E+00 ( -14.325eV) occ=1.000 -0.5516273E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9668109E-01 ( 2.631eV) occ=1.000 0.6579792E-01 ( 1.790eV) occ=1.000 0.4674193E-01 ( 1.272eV) occ=1.000 0.2063877E-01 ( 0.562eV) occ=1.000 -0.6273422E-01 ( -1.707eV) occ=1.000 -0.1210546E+00 ( -3.294eV) occ=1.000 -0.5253193E+00 ( -14.295eV) occ=1.000 -0.5527659E+00 ( -15.042eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9396439E-01 ( 2.557eV) occ=1.000 0.6728324E-01 ( 1.831eV) occ=1.000 0.5130822E-01 ( 1.396eV) occ=1.000 0.1785996E-01 ( 0.486eV) occ=1.000 -0.6749190E-01 ( -1.837eV) occ=1.000 -0.1171942E+00 ( -3.189eV) occ=1.000 -0.5269161E+00 ( -14.338eV) occ=1.000 -0.5512555E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5683855E-01 ( 1.547eV) occ=1.000 0.4497800E-01 ( 1.224eV) occ=1.000 0.4286036E-01 ( 1.166eV) occ=1.000 0.2526236E-02 ( 0.069eV) occ=1.000 -0.8844877E-01 ( -2.407eV) occ=1.000 -0.9082034E-01 ( -2.471eV) occ=1.000 -0.5317735E+00 ( -14.470eV) occ=1.000 -0.5335639E+00 ( -14.519eV) occ=1.000 Total BAND energy : -0.3439027503E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00014) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00002 0.00026 ) 2 O ( 0.00015 -0.00031 -0.00232 ) 3 O ( -0.00019 0.00027 0.00188 ) 4 H ( 0.00011 -0.00011 0.00174 ) 5 H ( -0.00004 0.00016 -0.00095 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.363014E-02 |F|/nion = 0.726028E-03 max|Fatom|= 0.234339E-02 ( 0.121eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00009 -0.00002 -0.00001 ) ( -0.00008 0.00013 0.00002 ) ( -0.00001 0.00002 -0.00025 ) =================================================== |S| = 0.30954E-03 pressure = -.105E-04 au = -.309E-02 Mbar = -.309E+00 GPa = -.305E+04 atm dE/da = 0.00012 dE/db = 0.00013 dE/dc = -0.00025 dE/dalpha = -0.00010 dE/dbeta = 0.00007 dE/dgamma = 0.00014 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.295654E+01 main loop : 0.448845E+01 epilogue : 0.386313E+00 total : 0.783130E+01 cputime/step: 0.760754E-01 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.219509E+00 0.372049E-02 dot products : 0.793031E+00 0.134412E-01 geodesic : 0.171594E+00 0.290838E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.305712E+00 0.518155E-02 local pseudopotentials : 0.219989E-02 0.372862E-04 non-local pseudopotentials : 0.122180E+00 0.207085E-02 hartree potentials : 0.453305E-02 0.768314E-04 ion-ion interaction : 0.208988E-01 0.354217E-03 structure factors : 0.452063E-02 0.766208E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.208933E+00 0.354124E-02 queue fft : 0.998612E+00 0.169256E-01 queue fft (serial) : 0.236229E+00 0.400389E-02 queue fft (message passing): 0.742964E+00 0.125926E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:42 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 50 -34.39027503 1.4D-06 0.01962 0.00669 0.00069 0.00197 608.4 ok Forcing step in negative mode 1 eval=-5.1D-01 grad=-2.0D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4308 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.250653E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.250663E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.029 -2.921 0.000 > a2=< 0.000 5.816 0.000 > a3=< 0.038 -0.065 8.480 > reciprocal: b1=< 1.249 0.000 -0.006 > b2=< 0.627 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.816 b= 5.816 c= 8.481 alpha= 90.442 beta= 89.558 gamma= 120.148 volume : 248.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.64225009 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439025924E+02 -0.28607E-05 0.25147E-03 20 -0.3439026690E+02 -0.15588E-06 0.35790E-06 30 -0.3439026710E+02 -0.88879E-07 0.79536E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:46 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026710E+02 ( -0.68781E+01/ion) total orbital energy: -0.2060373266E+01 ( -0.25755E+00/electron) hartree energy : 0.1087719062E+02 ( 0.13596E+01/electron) exc-corr energy : -0.8634634454E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2375883875E+02 ( -0.47518E+01/ion) K.S. kinetic energy : 0.2431534951E+02 ( 0.30394E+01/electron) K.S. V_l energy : -0.1159042363E+02 ( -0.14488E+01/electron) K.S. V_nl energy : -0.1961082858E+01 ( -0.24514E+00/electron) K.S. V_Hart energy : 0.2175438125E+02 ( 0.27193E+01/electron) K.S. V_xc energy : -0.1094076999E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1125994605E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.185> orbital energies: 0.5709408E-01 ( 1.554eV) occ=1.000 0.4539728E-01 ( 1.235eV) occ=1.000 0.4291221E-01 ( 1.168eV) occ=1.000 0.2799320E-02 ( 0.076eV) occ=1.000 -0.8790703E-01 ( -2.392eV) occ=1.000 -0.9072766E-01 ( -2.469eV) occ=1.000 -0.5313114E+00 ( -14.458eV) occ=1.000 -0.5331394E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9644789E-01 ( 2.625eV) occ=1.000 0.6576425E-01 ( 1.790eV) occ=1.000 0.4577170E-01 ( 1.246eV) occ=1.000 0.2277383E-01 ( 0.620eV) occ=1.000 -0.6368492E-01 ( -1.733eV) occ=1.000 -0.1201415E+00 ( -3.269eV) occ=1.000 -0.5260183E+00 ( -14.314eV) occ=1.000 -0.5512180E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9559421E-01 ( 2.601eV) occ=1.000 0.6787849E-01 ( 1.847eV) occ=1.000 0.5166890E-01 ( 1.406eV) occ=1.000 0.1514976E-01 ( 0.412eV) occ=1.000 -0.6466514E-01 ( -1.760eV) occ=1.000 -0.1171694E+00 ( -3.188eV) occ=1.000 -0.5264367E+00 ( -14.325eV) occ=1.000 -0.5512179E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9420619E-01 ( 2.564eV) occ=1.000 0.6757733E-01 ( 1.839eV) occ=1.000 0.5157188E-01 ( 1.403eV) occ=1.000 0.1829290E-01 ( 0.498eV) occ=1.000 -0.6730067E-01 ( -1.831eV) occ=1.000 -0.1168419E+00 ( -3.179eV) occ=1.000 -0.5265711E+00 ( -14.329eV) occ=1.000 -0.5507912E+00 ( -14.988eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1066610E+00 ( 2.902eV) occ=1.000 0.1049222E+00 ( 2.855eV) occ=1.000 0.8364656E-01 ( 2.276eV) occ=1.000 0.8341052E-01 ( 2.270eV) occ=1.000 -0.3881013E-01 ( -1.056eV) occ=1.000 -0.1412007E+00 ( -3.842eV) occ=1.000 -0.5293434E+00 ( -14.404eV) occ=1.000 -0.5724519E+00 ( -15.577eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9644555E-01 ( 2.624eV) occ=1.000 0.6576418E-01 ( 1.790eV) occ=1.000 0.4576772E-01 ( 1.245eV) occ=1.000 0.2277993E-01 ( 0.620eV) occ=1.000 -0.6368174E-01 ( -1.733eV) occ=1.000 -0.1201447E+00 ( -3.269eV) occ=1.000 -0.5260185E+00 ( -14.314eV) occ=1.000 -0.5512179E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9736550E-01 ( 2.649eV) occ=1.000 0.6641607E-01 ( 1.807eV) occ=1.000 0.4712089E-01 ( 1.282eV) occ=1.000 0.2042321E-01 ( 0.556eV) occ=1.000 -0.6242822E-01 ( -1.699eV) occ=1.000 -0.1207508E+00 ( -3.286eV) occ=1.000 -0.5250147E+00 ( -14.286eV) occ=1.000 -0.5523503E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9420861E-01 ( 2.564eV) occ=1.000 0.6757703E-01 ( 1.839eV) occ=1.000 0.5157122E-01 ( 1.403eV) occ=1.000 0.1828775E-01 ( 0.498eV) occ=1.000 -0.6729172E-01 ( -1.831eV) occ=1.000 -0.1168470E+00 ( -3.180eV) occ=1.000 -0.5265701E+00 ( -14.329eV) occ=1.000 -0.5507920E+00 ( -14.988eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.185> orbital energies: 0.5709134E-01 ( 1.554eV) occ=1.000 0.4539680E-01 ( 1.235eV) occ=1.000 0.4290841E-01 ( 1.168eV) occ=1.000 0.2797133E-02 ( 0.076eV) occ=1.000 -0.8791167E-01 ( -2.392eV) occ=1.000 -0.9072324E-01 ( -2.469eV) occ=1.000 -0.5313119E+00 ( -14.458eV) occ=1.000 -0.5331387E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439026710E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260276E+01 main loop : 0.153993E+01 epilogue : 0.383360E+00 total : 0.452606E+01 cputime/step: 0.301948E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.185956E+00 0.364620E-02 dot products : 0.373290E+00 0.731940E-02 geodesic : 0.145608E+00 0.285505E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.260984E+00 0.511734E-02 local pseudopotentials : 0.123024E-03 0.241224E-05 non-local pseudopotentials : 0.847168E-01 0.166111E-02 hartree potentials : 0.388455E-02 0.761677E-04 ion-ion interaction : 0.539398E-02 0.105764E-03 structure factors : 0.337099E-02 0.660979E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175523E+00 0.344163E-02 queue fft : 0.863729E+00 0.169359E-01 queue fft (serial) : 0.203947E+00 0.399896E-02 queue fft (message passing): 0.642771E+00 0.126034E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:46 2012 <<< Line search: step= 0.50 grad=-8.5D-06 hess= 4.9D-05 energy= -34.390267 mode=bracket new step= 0.09 predicted energy= -34.390275 -------- Step 51 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00024036 3.07892840 0.00008017 2 O 8.0000 0.88420009 1.54598750 1.04188597 3 O 8.0000 1.80354402 -0.04920560 3.44518195 4 H 1.0000 0.88736803 1.52950949 1.98512437 5 H 1.0000 1.79130220 -0.03914741 2.50132206 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.544 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.039 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.494 beta= 89.505 gamma= 120.094 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:46 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.918 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.042 -0.073 8.477 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.494 beta= 89.505 gamma= 120.094 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64299651 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:49 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027079E+02 -0.20388E-05 0.17139E-03 20 -0.3439027573E+02 -0.75769E-07 0.20850E-06 30 -0.3439027578E+02 -0.56435E-07 0.11745E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:50 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027578E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064768449E+01 ( -0.25810E+00/electron) hartree energy : 0.1088280687E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633855554E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374866675E+02 ( -0.47497E+01/ion) K.S. kinetic energy : 0.2431319555E+02 ( 0.30391E+01/electron) K.S. V_l energy : -0.1159506746E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1961687296E+01 ( -0.24521E+00/electron) K.S. V_Hart energy : 0.2176561375E+02 ( 0.27207E+01/electron) K.S. V_xc energy : -0.1093982184E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1123243074E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5688370E-01 ( 1.548eV) occ=1.000 0.4505170E-01 ( 1.226eV) occ=1.000 0.4286927E-01 ( 1.167eV) occ=1.000 0.2574208E-02 ( 0.070eV) occ=1.000 -0.8835288E-01 ( -2.404eV) occ=1.000 -0.9080505E-01 ( -2.471eV) occ=1.000 -0.5316940E+00 ( -14.468eV) occ=1.000 -0.5334909E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9624919E-01 ( 2.619eV) occ=1.000 0.6550846E-01 ( 1.783eV) occ=1.000 0.4559286E-01 ( 1.241eV) occ=1.000 0.2244977E-01 ( 0.611eV) occ=1.000 -0.6405752E-01 ( -1.743eV) occ=1.000 -0.1202666E+00 ( -3.273eV) occ=1.000 -0.5263574E+00 ( -14.323eV) occ=1.000 -0.5515583E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9505656E-01 ( 2.587eV) occ=1.000 0.6734198E-01 ( 1.832eV) occ=1.000 0.5156430E-01 ( 1.403eV) occ=1.000 0.1516138E-01 ( 0.413eV) occ=1.000 -0.6529152E-01 ( -1.777eV) occ=1.000 -0.1170896E+00 ( -3.186eV) occ=1.000 -0.5267790E+00 ( -14.334eV) occ=1.000 -0.5514890E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9400368E-01 ( 2.558eV) occ=1.000 0.6733292E-01 ( 1.832eV) occ=1.000 0.5135228E-01 ( 1.397eV) occ=1.000 0.1793943E-01 ( 0.488eV) occ=1.000 -0.6746492E-01 ( -1.836eV) occ=1.000 -0.1171293E+00 ( -3.187eV) occ=1.000 -0.5268567E+00 ( -14.337eV) occ=1.000 -0.5511749E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060402E+00 ( 2.886eV) occ=1.000 0.1047687E+00 ( 2.851eV) occ=1.000 0.8339837E-01 ( 2.269eV) occ=1.000 0.8299412E-01 ( 2.258eV) occ=1.000 -0.3920820E-01 ( -1.067eV) occ=1.000 -0.1412834E+00 ( -3.845eV) occ=1.000 -0.5295695E+00 ( -14.410eV) occ=1.000 -0.5727294E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9624697E-01 ( 2.619eV) occ=1.000 0.6550676E-01 ( 1.783eV) occ=1.000 0.4558915E-01 ( 1.241eV) occ=1.000 0.2245352E-01 ( 0.611eV) occ=1.000 -0.6405469E-01 ( -1.743eV) occ=1.000 -0.1202678E+00 ( -3.273eV) occ=1.000 -0.5263585E+00 ( -14.323eV) occ=1.000 -0.5515567E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9679796E-01 ( 2.634eV) occ=1.000 0.6590338E-01 ( 1.793eV) occ=1.000 0.4680989E-01 ( 1.274eV) occ=1.000 0.2059925E-01 ( 0.561eV) occ=1.000 -0.6268134E-01 ( -1.706eV) occ=1.000 -0.1210005E+00 ( -3.293eV) occ=1.000 -0.5252670E+00 ( -14.293eV) occ=1.000 -0.5526943E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9400661E-01 ( 2.558eV) occ=1.000 0.6733377E-01 ( 1.832eV) occ=1.000 0.5135252E-01 ( 1.397eV) occ=1.000 0.1793381E-01 ( 0.488eV) occ=1.000 -0.6745760E-01 ( -1.836eV) occ=1.000 -0.1171329E+00 ( -3.187eV) occ=1.000 -0.5268568E+00 ( -14.337eV) occ=1.000 -0.5511755E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5688110E-01 ( 1.548eV) occ=1.000 0.4505136E-01 ( 1.226eV) occ=1.000 0.4286531E-01 ( 1.166eV) occ=1.000 0.2572027E-02 ( 0.070eV) occ=1.000 -0.8835680E-01 ( -2.404eV) occ=1.000 -0.9080144E-01 ( -2.471eV) occ=1.000 -0.5316940E+00 ( -14.468eV) occ=1.000 -0.5334906E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027578E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00011) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00002 0.00023 ) 2 O ( 0.00010 -0.00022 -0.00217 ) 3 O ( -0.00014 0.00019 0.00178 ) 4 H ( 0.00011 -0.00011 0.00163 ) 5 H ( -0.00004 0.00016 -0.00092 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.340242E-02 |F|/nion = 0.680484E-03 max|Fatom|= 0.218185E-02 ( 0.112eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00007 -0.00004 ) ( -0.00008 0.00004 0.00008 ) ( -0.00007 0.00007 -0.00024 ) =================================================== |S| = 0.30222E-03 pressure = -.672E-04 au = -.198E-01 Mbar = -.198E+01 GPa = -.195E+05 atm dE/da = 0.00004 dE/db = 0.00004 dE/dc = -0.00025 dE/dalpha = -0.00042 dE/dbeta = 0.00040 dE/dgamma = 0.00043 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260552E+01 main loop : 0.415605E+01 epilogue : 0.386082E+00 total : 0.714765E+01 cputime/step: 0.865844E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.180818E+00 0.376704E-02 dot products : 0.735008E+00 0.153127E-01 geodesic : 0.134481E+00 0.280169E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.249401E+00 0.519585E-02 local pseudopotentials : 0.151706E-02 0.316054E-04 non-local pseudopotentials : 0.105942E+00 0.220712E-02 hartree potentials : 0.373936E-02 0.779033E-04 ion-ion interaction : 0.209031E-01 0.435481E-03 structure factors : 0.392601E-02 0.817918E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.171221E+00 0.356710E-02 queue fft : 0.811935E+00 0.169153E-01 queue fft (serial) : 0.193274E+00 0.402654E-02 queue fft (message passing): 0.602885E+00 0.125601E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:54 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 51 -34.39027578 -7.5D-07 0.01836 0.00628 0.00026 0.00071 620.1 ok ok Forcing step in negative mode 1 eval=-4.0D-01 grad=-3.1D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:54 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4310 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4310 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4310 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.250764E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.250778E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.029 -2.927 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.033 -0.057 8.484 > reciprocal: b1=< 1.249 0.000 -0.005 > b2=< 0.628 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.484 alpha= 90.388 beta= 89.613 gamma= 120.201 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64211729 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.188> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:15:56 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439024355E+02 -0.77833E-05 0.70952E-03 20 -0.3439026294E+02 -0.32675E-06 0.88962E-06 30 -0.3439026369E+02 -0.76982E-07 0.51484E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:15:58 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026369E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064000406E+01 ( -0.25800E+00/electron) hartree energy : 0.1088345839E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633944163E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374870839E+02 ( -0.47497E+01/ion) K.S. kinetic energy : 0.2431216793E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159567356E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959668480E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2176691678E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093984767E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122184138E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.185> orbital energies: 0.5682771E-01 ( 1.546eV) occ=1.000 0.4528800E-01 ( 1.232eV) occ=1.000 0.4250046E-01 ( 1.157eV) occ=1.000 0.2529018E-02 ( 0.069eV) occ=1.000 -0.8787680E-01 ( -2.391eV) occ=1.000 -0.9109312E-01 ( -2.479eV) occ=1.000 -0.5314609E+00 ( -14.462eV) occ=1.000 -0.5333180E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9600138E-01 ( 2.612eV) occ=1.000 0.6536269E-01 ( 1.779eV) occ=1.000 0.4549488E-01 ( 1.238eV) occ=1.000 0.2263044E-01 ( 0.616eV) occ=1.000 -0.6378402E-01 ( -1.736eV) occ=1.000 -0.1203626E+00 ( -3.275eV) occ=1.000 -0.5262112E+00 ( -14.319eV) occ=1.000 -0.5513133E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.188> orbital energies: 0.9549721E-01 ( 2.599eV) occ=1.000 0.6773268E-01 ( 1.843eV) occ=1.000 0.5129934E-01 ( 1.396eV) occ=1.000 0.1469695E-01 ( 0.400eV) occ=1.000 -0.6451133E-01 ( -1.755eV) occ=1.000 -0.1176059E+00 ( -3.200eV) occ=1.000 -0.5266190E+00 ( -14.330eV) occ=1.000 -0.5513843E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9377362E-01 ( 2.552eV) occ=1.000 0.6714786E-01 ( 1.827eV) occ=1.000 0.5131160E-01 ( 1.396eV) occ=1.000 0.1821292E-01 ( 0.496eV) occ=1.000 -0.6760756E-01 ( -1.840eV) occ=1.000 -0.1169091E+00 ( -3.181eV) occ=1.000 -0.5268125E+00 ( -14.335eV) occ=1.000 -0.5508452E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1065697E+00 ( 2.900eV) occ=1.000 0.1043576E+00 ( 2.840eV) occ=1.000 0.8319657E-01 ( 2.264eV) occ=1.000 0.8312037E-01 ( 2.262eV) occ=1.000 -0.3893228E-01 ( -1.059eV) occ=1.000 -0.1413868E+00 ( -3.847eV) occ=1.000 -0.5295863E+00 ( -14.411eV) occ=1.000 -0.5724953E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9599587E-01 ( 2.612eV) occ=1.000 0.6536001E-01 ( 1.779eV) occ=1.000 0.4549094E-01 ( 1.238eV) occ=1.000 0.2264013E-01 ( 0.616eV) occ=1.000 -0.6378102E-01 ( -1.736eV) occ=1.000 -0.1203661E+00 ( -3.275eV) occ=1.000 -0.5262100E+00 ( -14.319eV) occ=1.000 -0.5513136E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9728694E-01 ( 2.647eV) occ=1.000 0.6625869E-01 ( 1.803eV) occ=1.000 0.4697295E-01 ( 1.278eV) occ=1.000 0.1977474E-01 ( 0.538eV) occ=1.000 -0.6263986E-01 ( -1.705eV) occ=1.000 -0.1208441E+00 ( -3.288eV) occ=1.000 -0.5252972E+00 ( -14.294eV) occ=1.000 -0.5524362E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9377850E-01 ( 2.552eV) occ=1.000 0.6715080E-01 ( 1.827eV) occ=1.000 0.5131001E-01 ( 1.396eV) occ=1.000 0.1820701E-01 ( 0.495eV) occ=1.000 -0.6759804E-01 ( -1.839eV) occ=1.000 -0.1169162E+00 ( -3.181eV) occ=1.000 -0.5268110E+00 ( -14.335eV) occ=1.000 -0.5508471E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.185> orbital energies: 0.5682734E-01 ( 1.546eV) occ=1.000 0.4528930E-01 ( 1.232eV) occ=1.000 0.4249925E-01 ( 1.156eV) occ=1.000 0.2529030E-02 ( 0.069eV) occ=1.000 -0.8788148E-01 ( -2.391eV) occ=1.000 -0.9108829E-01 ( -2.479eV) occ=1.000 -0.5314623E+00 ( -14.462eV) occ=1.000 -0.5333166E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439026369E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258861E+01 main loop : 0.172255E+01 epilogue : 0.384174E+00 total : 0.469534E+01 cputime/step: 0.302202E-01 ( 57 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.206302E+00 0.361933E-02 dot products : 0.393699E+00 0.690700E-02 geodesic : 0.164240E+00 0.288140E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.292441E+00 0.513054E-02 local pseudopotentials : 0.123024E-03 0.215832E-05 non-local pseudopotentials : 0.941055E-01 0.165097E-02 hartree potentials : 0.432897E-02 0.759468E-04 ion-ion interaction : 0.540805E-02 0.948780E-04 structure factors : 0.372886E-02 0.654186E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.194968E+00 0.342050E-02 queue fft : 0.965912E+00 0.169458E-01 queue fft (serial) : 0.228521E+00 0.400913E-02 queue fft (message passing): 0.718376E+00 0.126031E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:15:58 2012 <<< Line search: step= 0.90 grad=-7.1D-06 hess= 2.3D-05 energy= -34.390264 mode=bracket new step= 0.16 predicted energy= -34.390276 -------- Step 52 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00020509 3.07892713 0.00010783 2 O 8.0000 0.88351341 1.54665631 1.04140559 3 O 8.0000 1.80293365 -0.04928213 3.44619319 4 H 1.0000 0.88696664 1.52958701 1.98487073 5 H 1.0000 1.79034596 -0.03869859 2.50221339 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.545 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.037 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.476 beta= 89.524 gamma= 120.113 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:15:58 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.134531E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.919 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.041 -0.070 8.478 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.479 alpha= 90.476 beta= 89.524 gamma= 120.113 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64284443 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:01 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026426E+02 -0.54071E-05 0.48518E-03 20 -0.3439027778E+02 -0.21962E-06 0.61708E-06 30 -0.3439027816E+02 -0.90978E-07 0.18052E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027816E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064655195E+01 ( -0.25808E+00/electron) hartree energy : 0.1088288132E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633868102E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374869582E+02 ( -0.47497E+01/ion) K.S. kinetic energy : 0.2431303558E+02 ( 0.30391E+01/electron) K.S. V_l energy : -0.1159516549E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1961356153E+01 ( -0.24517E+00/electron) K.S. V_Hart energy : 0.2176576264E+02 ( 0.27207E+01/electron) K.S. V_xc energy : -0.1093982228E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1123093527E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5687081E-01 ( 1.548eV) occ=1.000 0.4509034E-01 ( 1.227eV) occ=1.000 0.4280126E-01 ( 1.165eV) occ=1.000 0.2564345E-02 ( 0.070eV) occ=1.000 -0.8827654E-01 ( -2.402eV) occ=1.000 -0.9085209E-01 ( -2.472eV) occ=1.000 -0.5316559E+00 ( -14.467eV) occ=1.000 -0.5334623E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9620623E-01 ( 2.618eV) occ=1.000 0.6548234E-01 ( 1.782eV) occ=1.000 0.4557459E-01 ( 1.240eV) occ=1.000 0.2248085E-01 ( 0.612eV) occ=1.000 -0.6401172E-01 ( -1.742eV) occ=1.000 -0.1202842E+00 ( -3.273eV) occ=1.000 -0.5263341E+00 ( -14.322eV) occ=1.000 -0.5515175E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9513133E-01 ( 2.589eV) occ=1.000 0.6740934E-01 ( 1.834eV) occ=1.000 0.5151841E-01 ( 1.402eV) occ=1.000 0.1508079E-01 ( 0.410eV) occ=1.000 -0.6515740E-01 ( -1.773eV) occ=1.000 -0.1171804E+00 ( -3.189eV) occ=1.000 -0.5267531E+00 ( -14.334eV) occ=1.000 -0.5514725E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396386E-01 ( 2.557eV) occ=1.000 0.6730007E-01 ( 1.831eV) occ=1.000 0.5134437E-01 ( 1.397eV) occ=1.000 0.1798623E-01 ( 0.489eV) occ=1.000 -0.6749138E-01 ( -1.837eV) occ=1.000 -0.1170920E+00 ( -3.186eV) occ=1.000 -0.5268510E+00 ( -14.336eV) occ=1.000 -0.5511195E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1061304E+00 ( 2.888eV) occ=1.000 0.1046981E+00 ( 2.849eV) occ=1.000 0.8336320E-01 ( 2.268eV) occ=1.000 0.8301520E-01 ( 2.259eV) occ=1.000 -0.3916233E-01 ( -1.066eV) occ=1.000 -0.1413025E+00 ( -3.845eV) occ=1.000 -0.5295744E+00 ( -14.411eV) occ=1.000 -0.5726903E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620345E-01 ( 2.618eV) occ=1.000 0.6548048E-01 ( 1.782eV) occ=1.000 0.4557083E-01 ( 1.240eV) occ=1.000 0.2248559E-01 ( 0.612eV) occ=1.000 -0.6400886E-01 ( -1.742eV) occ=1.000 -0.1202858E+00 ( -3.273eV) occ=1.000 -0.5263348E+00 ( -14.322eV) occ=1.000 -0.5515162E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9688112E-01 ( 2.636eV) occ=1.000 0.6596423E-01 ( 1.795eV) occ=1.000 0.4683877E-01 ( 1.275eV) occ=1.000 0.2045570E-01 ( 0.557eV) occ=1.000 -0.6267661E-01 ( -1.706eV) occ=1.000 -0.1209739E+00 ( -3.292eV) occ=1.000 -0.5252741E+00 ( -14.294eV) occ=1.000 -0.5526513E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9396710E-01 ( 2.557eV) occ=1.000 0.6730127E-01 ( 1.831eV) occ=1.000 0.5134433E-01 ( 1.397eV) occ=1.000 0.1798056E-01 ( 0.489eV) occ=1.000 -0.6748367E-01 ( -1.836eV) occ=1.000 -0.1170963E+00 ( -3.186eV) occ=1.000 -0.5268509E+00 ( -14.336eV) occ=1.000 -0.5511202E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5687079E-01 ( 1.548eV) occ=1.000 0.4509186E-01 ( 1.227eV) occ=1.000 0.4279977E-01 ( 1.165eV) occ=1.000 0.2564312E-02 ( 0.070eV) occ=1.000 -0.8828055E-01 ( -2.402eV) occ=1.000 -0.9084809E-01 ( -2.472eV) occ=1.000 -0.5316562E+00 ( -14.467eV) occ=1.000 -0.5334619E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439027816E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00009) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00002 0.00018 ) 2 O ( 0.00016 -0.00034 -0.00185 ) 3 O ( -0.00022 0.00030 0.00154 ) 4 H ( 0.00010 -0.00010 0.00140 ) 5 H ( -0.00003 0.00015 -0.00083 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.296970E-02 |F|/nion = 0.593940E-03 max|Fatom|= 0.189097E-02 ( 0.097eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00007 -0.00012 -0.00007 ) ( -0.00010 -0.00001 0.00013 ) ( -0.00012 0.00012 -0.00022 ) =================================================== |S| = 0.35744E-03 pressure = -.997E-04 au = -.293E-01 Mbar = -.293E+01 GPa = -.289E+05 atm dE/da = -0.00001 dE/db = -0.00001 dE/dc = -0.00022 dE/dalpha = -0.00072 dE/dbeta = 0.00071 dE/dgamma = 0.00068 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257035E+01 main loop : 0.428343E+01 epilogue : 0.384307E+00 total : 0.723809E+01 cputime/step: 0.808194E-01 ( 53 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.199658E+00 0.376714E-02 dot products : 0.753210E+00 0.142115E-01 geodesic : 0.152152E+00 0.287080E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.274203E+00 0.517364E-02 local pseudopotentials : 0.150704E-02 0.284348E-04 non-local pseudopotentials : 0.113592E+00 0.214324E-02 hartree potentials : 0.407505E-02 0.768877E-04 ion-ion interaction : 0.209119E-01 0.394565E-03 structure factors : 0.416610E-02 0.786057E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.187908E+00 0.354543E-02 queue fft : 0.896808E+00 0.169209E-01 queue fft (serial) : 0.212069E+00 0.400130E-02 queue fft (message passing): 0.667263E+00 0.125899E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:06 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 52 -34.39027816 -2.4D-06 0.01568 0.00546 0.00031 0.00123 632.1 ok ok Forcing step in negative mode 1 eval=-2.0D-01 grad= 2.7D-04 step=-9.0D-03 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:06 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4292 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4292 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4292 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.140177E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.125983E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.043 -2.908 0.000 > a2=< 0.000 5.822 0.000 > a3=< 0.053 -0.092 8.470 > reciprocal: b1=< 1.246 0.000 -0.008 > b2=< 0.622 1.079 0.008 > b3=< 0.000 0.000 0.742 > lattice: a= 5.822 b= 5.822 c= 8.471 alpha= 90.622 beta= 89.377 gamma= 119.966 volume : 248.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.64426151 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.191> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4180 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439025660E+02 -0.62684E-05 0.46225E-03 20 -0.3439027288E+02 -0.29345E-06 0.70366E-06 30 -0.3439027348E+02 -0.91362E-07 0.41222E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027348E+02 ( -0.68781E+01/ion) total orbital energy: -0.2069505166E+01 ( -0.25869E+00/electron) hartree energy : 0.1088878229E+02 ( 0.13611E+01/electron) exc-corr energy : -0.8632279496E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2373756574E+02 ( -0.47475E+01/ion) K.S. kinetic energy : 0.2430782233E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159968502E+02 ( -0.14500E+01/electron) K.S. V_nl energy : -0.1961372166E+01 ( -0.24517E+00/electron) K.S. V_Hart energy : 0.2177756459E+02 ( 0.27222E+01/electron) K.S. V_xc energy : -0.1093785921E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119537479E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.185> orbital energies: 0.5665893E-01 ( 1.542eV) occ=1.000 0.4469320E-01 ( 1.216eV) occ=1.000 0.4282931E-01 ( 1.165eV) occ=1.000 0.2259708E-02 ( 0.061eV) occ=1.000 -0.8887879E-01 ( -2.419eV) occ=1.000 -0.9082505E-01 ( -2.471eV) occ=1.000 -0.5320429E+00 ( -14.478eV) occ=1.000 -0.5338339E+00 ( -14.526eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.188> orbital energies: 0.9607538E-01 ( 2.614eV) occ=1.000 0.6521203E-01 ( 1.775eV) occ=1.000 0.4540345E-01 ( 1.236eV) occ=1.000 0.2199301E-01 ( 0.598eV) occ=1.000 -0.6444563E-01 ( -1.754eV) occ=1.000 -0.1203613E+00 ( -3.275eV) occ=1.000 -0.5266874E+00 ( -14.332eV) occ=1.000 -0.5518712E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.191> orbital energies: 0.9422410E-01 ( 2.564eV) occ=1.000 0.6639869E-01 ( 1.807eV) occ=1.000 0.5153172E-01 ( 1.402eV) occ=1.000 0.1523583E-01 ( 0.415eV) occ=1.000 -0.6598547E-01 ( -1.796eV) occ=1.000 -0.1168270E+00 ( -3.179eV) occ=1.000 -0.5270889E+00 ( -14.343eV) occ=1.000 -0.5516634E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.183> orbital energies: 0.9380847E-01 ( 2.553eV) occ=1.000 0.6706351E-01 ( 1.825eV) occ=1.000 0.5111176E-01 ( 1.391eV) occ=1.000 0.1750307E-01 ( 0.476eV) occ=1.000 -0.6761560E-01 ( -1.840eV) occ=1.000 -0.1174532E+00 ( -3.196eV) occ=1.000 -0.5270785E+00 ( -14.343eV) occ=1.000 -0.5515760E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1050958E+00 ( 2.860eV) occ=1.000 0.1046776E+00 ( 2.848eV) occ=1.000 0.8311174E-01 ( 2.262eV) occ=1.000 0.8230608E-01 ( 2.240eV) occ=1.000 -0.3957547E-01 ( -1.077eV) occ=1.000 -0.1412728E+00 ( -3.844eV) occ=1.000 -0.5297044E+00 ( -14.414eV) occ=1.000 -0.5729665E+00 ( -15.591eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.188> orbital energies: 0.9607495E-01 ( 2.614eV) occ=1.000 0.6520964E-01 ( 1.774eV) occ=1.000 0.4540282E-01 ( 1.235eV) occ=1.000 0.2199433E-01 ( 0.599eV) occ=1.000 -0.6444414E-01 ( -1.754eV) occ=1.000 -0.1203591E+00 ( -3.275eV) occ=1.000 -0.5266887E+00 ( -14.332eV) occ=1.000 -0.5518680E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9588436E-01 ( 2.609eV) occ=1.000 0.6501918E-01 ( 1.769eV) occ=1.000 0.4654337E-01 ( 1.267eV) occ=1.000 0.2095310E-01 ( 0.570eV) occ=1.000 -0.6295430E-01 ( -1.713eV) occ=1.000 -0.1212085E+00 ( -3.298eV) occ=1.000 -0.5253863E+00 ( -14.297eV) occ=1.000 -0.5530246E+00 ( -15.049eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.183> orbital energies: 0.9381476E-01 ( 2.553eV) occ=1.000 0.6707060E-01 ( 1.825eV) occ=1.000 0.5111303E-01 ( 1.391eV) occ=1.000 0.1749765E-01 ( 0.476eV) occ=1.000 -0.6761225E-01 ( -1.840eV) occ=1.000 -0.1174532E+00 ( -3.196eV) occ=1.000 -0.5270795E+00 ( -14.343eV) occ=1.000 -0.5515769E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.185> orbital energies: 0.5665730E-01 ( 1.542eV) occ=1.000 0.4469556E-01 ( 1.216eV) occ=1.000 0.4282765E-01 ( 1.165eV) occ=1.000 0.2259360E-02 ( 0.061eV) occ=1.000 -0.8888067E-01 ( -2.419eV) occ=1.000 -0.9081869E-01 ( -2.471eV) occ=1.000 -0.5320428E+00 ( -14.478eV) occ=1.000 -0.5338333E+00 ( -14.526eV) occ=1.000 Total BAND energy : -0.3439027348E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259900E+01 main loop : 0.165746E+01 epilogue : 0.403989E+00 total : 0.466044E+01 cputime/step: 0.301356E-01 ( 55 evalulations, 24 linesearches) Time spent doing total step FFTs : 0.197340E+00 0.358800E-02 dot products : 0.400527E+00 0.728231E-02 geodesic : 0.155931E+00 0.283511E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.281947E+00 0.512632E-02 local pseudopotentials : 0.122070E-03 0.221946E-05 non-local pseudopotentials : 0.911067E-01 0.165648E-02 hartree potentials : 0.422359E-02 0.767925E-04 ion-ion interaction : 0.540709E-02 0.983108E-04 structure factors : 0.363898E-02 0.661632E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.189649E+00 0.344817E-02 queue fft : 0.931322E+00 0.169331E-01 queue fft (serial) : 0.220825E+00 0.401499E-02 queue fft (message passing): 0.692516E+00 0.125912E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:10 2012 <<< Line search: step= 1.00 grad=-6.6D-06 hess= 1.1D-05 energy= -34.390273 mode=bracket new step= 0.29 predicted energy= -34.390279 -------- Step 53 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025400 3.07942539 0.00022259 2 O 8.0000 0.88492119 1.54592592 1.04195866 3 O 8.0000 1.80494402 -0.04967769 3.44475469 4 H 1.0000 0.88812390 1.52947199 1.98540973 5 H 1.0000 1.79273190 -0.03958055 2.50082404 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.543 0.000 > a2=< 0.000 3.080 0.000 > a3=< 0.023 -0.041 4.485 > a= 3.080 b= 3.080 c= 4.485 alpha= 90.518 beta= 89.481 gamma= 120.070 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:10 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.260171E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.154550E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.284603E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.124045E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.916 0.000 > a2=< 0.000 5.820 0.000 > a3=< 0.044 -0.077 8.476 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.820 b= 5.820 c= 8.476 alpha= 90.518 beta= 89.481 gamma= 120.070 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64325969 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026900E+02 -0.31380E-05 0.23218E-03 20 -0.3439027665E+02 -0.11224E-06 0.29556E-06 30 -0.3439027673E+02 -0.82313E-07 0.16750E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027673E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066094313E+01 ( -0.25826E+00/electron) hartree energy : 0.1088457044E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8633408651E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374545545E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2431149114E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159647808E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1961338187E+01 ( -0.24517E+00/electron) K.S. V_Hart energy : 0.2176914088E+02 ( 0.27211E+01/electron) K.S. V_xc energy : -0.1093925212E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122073301E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5681082E-01 ( 1.546eV) occ=1.000 0.4497304E-01 ( 1.224eV) occ=1.000 0.4281284E-01 ( 1.165eV) occ=1.000 0.2477415E-02 ( 0.067eV) occ=1.000 -0.8846494E-01 ( -2.407eV) occ=1.000 -0.9083736E-01 ( -2.472eV) occ=1.000 -0.5317720E+00 ( -14.470eV) occ=1.000 -0.5335705E+00 ( -14.519eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9616739E-01 ( 2.617eV) occ=1.000 0.6540131E-01 ( 1.780eV) occ=1.000 0.4552594E-01 ( 1.239eV) occ=1.000 0.2233741E-01 ( 0.608eV) occ=1.000 -0.6414303E-01 ( -1.745eV) occ=1.000 -0.1203081E+00 ( -3.274eV) occ=1.000 -0.5264388E+00 ( -14.325eV) occ=1.000 -0.5516218E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9486573E-01 ( 2.581eV) occ=1.000 0.6711526E-01 ( 1.826eV) occ=1.000 0.5151891E-01 ( 1.402eV) occ=1.000 0.1512669E-01 ( 0.412eV) occ=1.000 -0.6540629E-01 ( -1.780eV) occ=1.000 -0.1170782E+00 ( -3.186eV) occ=1.000 -0.5268527E+00 ( -14.337eV) occ=1.000 -0.5515288E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391698E-01 ( 2.556eV) occ=1.000 0.6722809E-01 ( 1.829eV) occ=1.000 0.5127620E-01 ( 1.395eV) occ=1.000 0.1784405E-01 ( 0.486eV) occ=1.000 -0.6752947E-01 ( -1.838eV) occ=1.000 -0.1172007E+00 ( -3.189eV) occ=1.000 -0.5269188E+00 ( -14.338eV) occ=1.000 -0.5512540E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058280E+00 ( 2.880eV) occ=1.000 0.1046899E+00 ( 2.849eV) occ=1.000 0.8328596E-01 ( 2.266eV) occ=1.000 0.8280889E-01 ( 2.253eV) occ=1.000 -0.3928717E-01 ( -1.069eV) occ=1.000 -0.1412959E+00 ( -3.845eV) occ=1.000 -0.5296137E+00 ( -14.412eV) occ=1.000 -0.5727715E+00 ( -15.586eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9616438E-01 ( 2.617eV) occ=1.000 0.6539848E-01 ( 1.780eV) occ=1.000 0.4552270E-01 ( 1.239eV) occ=1.000 0.2234108E-01 ( 0.608eV) occ=1.000 -0.6414064E-01 ( -1.745eV) occ=1.000 -0.1203086E+00 ( -3.274eV) occ=1.000 -0.5264397E+00 ( -14.325eV) occ=1.000 -0.5516200E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9659205E-01 ( 2.628eV) occ=1.000 0.6568927E-01 ( 1.788eV) occ=1.000 0.4674793E-01 ( 1.272eV) occ=1.000 0.2060123E-01 ( 0.561eV) occ=1.000 -0.6275968E-01 ( -1.708eV) occ=1.000 -0.1210456E+00 ( -3.294eV) occ=1.000 -0.5253081E+00 ( -14.294eV) occ=1.000 -0.5527610E+00 ( -15.042eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9392060E-01 ( 2.556eV) occ=1.000 0.6723020E-01 ( 1.829eV) occ=1.000 0.5127649E-01 ( 1.395eV) occ=1.000 0.1783850E-01 ( 0.485eV) occ=1.000 -0.6752312E-01 ( -1.837eV) occ=1.000 -0.1172042E+00 ( -3.189eV) occ=1.000 -0.5269190E+00 ( -14.338eV) occ=1.000 -0.5512548E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5680819E-01 ( 1.546eV) occ=1.000 0.4497249E-01 ( 1.224eV) occ=1.000 0.4280911E-01 ( 1.165eV) occ=1.000 0.2475247E-02 ( 0.067eV) occ=1.000 -0.8846852E-01 ( -2.407eV) occ=1.000 -0.9083408E-01 ( -2.472eV) occ=1.000 -0.5317721E+00 ( -14.470eV) occ=1.000 -0.5335702E+00 ( -14.519eV) occ=1.000 Total BAND energy : -0.3439027673E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 -0.00008) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00002 0.00020 ) 2 O ( 0.00018 -0.00036 -0.00202 ) 3 O ( -0.00022 0.00032 0.00169 ) 4 H ( 0.00011 -0.00009 0.00141 ) 5 H ( -0.00003 0.00015 -0.00088 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.317340E-02 |F|/nion = 0.634679E-03 max|Fatom|= 0.205476E-02 ( 0.106eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00016 0.00004 0.00000 ) ( -0.00005 0.00017 0.00001 ) ( 0.00000 0.00001 -0.00020 ) =================================================== |S| = 0.31309E-03 pressure = 0.425E-04 au = 0.125E-01 Mbar = 0.125E+01 GPa = 0.124E+05 atm dE/da = 0.00016 dE/db = 0.00017 dE/dc = -0.00020 dE/dalpha = -0.00003 dE/dbeta = 0.00001 dE/dgamma = -0.00022 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258740E+01 main loop : 0.418587E+01 epilogue : 0.382442E+00 total : 0.715572E+01 cputime/step: 0.854259E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.186881E+00 0.381390E-02 dot products : 0.746878E+00 0.152424E-01 geodesic : 0.135997E+00 0.277544E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.254484E+00 0.519355E-02 local pseudopotentials : 0.151634E-02 0.309458E-04 non-local pseudopotentials : 0.106753E+00 0.217863E-02 hartree potentials : 0.377917E-02 0.771260E-04 ion-ion interaction : 0.208840E-01 0.426205E-03 structure factors : 0.399348E-02 0.814997E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.174772E+00 0.356677E-02 queue fft : 0.830763E+00 0.169543E-01 queue fft (serial) : 0.197720E+00 0.403511E-02 queue fft (message passing): 0.616703E+00 0.125858E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:17 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 53 -34.39027673 1.4D-06 0.01704 0.00583 0.00066 0.00233 643.9 ok Forcing step in negative mode 1 eval=-1.5D-01 grad=-1.6D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:17 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4307 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4307 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4307 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.250768E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.250780E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.030 -2.918 0.000 > a2=< 0.000 5.815 0.000 > a3=< 0.040 -0.070 8.480 > reciprocal: b1=< 1.249 0.000 -0.006 > b2=< 0.627 1.081 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.815 b= 5.815 c= 8.481 alpha= 90.472 beta= 89.528 gamma= 120.117 volume : 248.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.64221019 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:20 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026521E+02 -0.13491E-05 0.10371E-03 20 -0.3439026880E+02 -0.67581E-07 0.14909E-06 30 -0.3439026885E+02 -0.50380E-07 0.11763E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:21 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026885E+02 ( -0.68781E+01/ion) total orbital energy: -0.2059683993E+01 ( -0.25746E+00/electron) hartree energy : 0.1087542628E+02 ( 0.13594E+01/electron) exc-corr energy : -0.8634475820E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2376125453E+02 ( -0.47523E+01/ion) K.S. kinetic energy : 0.2431478751E+02 ( 0.30393E+01/electron) K.S. V_l energy : -0.1158886486E+02 ( -0.14486E+01/electron) K.S. V_nl energy : -0.1961012972E+01 ( -0.24513E+00/electron) K.S. V_Hart energy : 0.2175085256E+02 ( 0.27189E+01/electron) K.S. V_xc energy : -0.1094057177E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1126720537E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5711962E-01 ( 1.554eV) occ=1.000 0.4536782E-01 ( 1.235eV) occ=1.000 0.4299667E-01 ( 1.170eV) occ=1.000 0.2844494E-02 ( 0.077eV) occ=1.000 -0.8795829E-01 ( -2.393eV) occ=1.000 -0.9060940E-01 ( -2.466eV) occ=1.000 -0.5312531E+00 ( -14.456eV) occ=1.000 -0.5330691E+00 ( -14.506eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9655285E-01 ( 2.627eV) occ=1.000 0.6586349E-01 ( 1.792eV) occ=1.000 0.4580794E-01 ( 1.247eV) occ=1.000 0.2274419E-01 ( 0.619eV) occ=1.000 -0.6368273E-01 ( -1.733eV) occ=1.000 -0.1200852E+00 ( -3.268eV) occ=1.000 -0.5259619E+00 ( -14.312eV) occ=1.000 -0.5511664E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9552543E-01 ( 2.599eV) occ=1.000 0.6782821E-01 ( 1.846eV) occ=1.000 0.5173873E-01 ( 1.408eV) occ=1.000 0.1527736E-01 ( 0.416eV) occ=1.000 -0.6476399E-01 ( -1.762eV) occ=1.000 -0.1170165E+00 ( -3.184eV) occ=1.000 -0.5263812E+00 ( -14.324eV) occ=1.000 -0.5511289E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9430721E-01 ( 2.566eV) occ=1.000 0.6768878E-01 ( 1.842eV) occ=1.000 0.5158650E-01 ( 1.404eV) occ=1.000 0.1826275E-01 ( 0.497eV) occ=1.000 -0.6721736E-01 ( -1.829eV) occ=1.000 -0.1168556E+00 ( -3.180eV) occ=1.000 -0.5264897E+00 ( -14.327eV) occ=1.000 -0.5507613E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1065928E+00 ( 2.901eV) occ=1.000 0.1050838E+00 ( 2.859eV) occ=1.000 0.8375715E-01 ( 2.279eV) occ=1.000 0.8342884E-01 ( 2.270eV) occ=1.000 -0.3879913E-01 ( -1.056eV) occ=1.000 -0.1411625E+00 ( -3.841eV) occ=1.000 -0.5292702E+00 ( -14.402eV) occ=1.000 -0.5724128E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9655288E-01 ( 2.627eV) occ=1.000 0.6586642E-01 ( 1.792eV) occ=1.000 0.4580411E-01 ( 1.246eV) occ=1.000 0.2274862E-01 ( 0.619eV) occ=1.000 -0.6367930E-01 ( -1.733eV) occ=1.000 -0.1200894E+00 ( -3.268eV) occ=1.000 -0.5259624E+00 ( -14.312eV) occ=1.000 -0.5511669E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9728298E-01 ( 2.647eV) occ=1.000 0.6637655E-01 ( 1.806eV) occ=1.000 0.4711725E-01 ( 1.282eV) occ=1.000 0.2062151E-01 ( 0.561eV) occ=1.000 -0.6238124E-01 ( -1.697eV) occ=1.000 -0.1207409E+00 ( -3.286eV) occ=1.000 -0.5249095E+00 ( -14.284eV) occ=1.000 -0.5523016E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9430739E-01 ( 2.566eV) occ=1.000 0.6768536E-01 ( 1.842eV) occ=1.000 0.5158605E-01 ( 1.404eV) occ=1.000 0.1825861E-01 ( 0.497eV) occ=1.000 -0.6720818E-01 ( -1.829eV) occ=1.000 -0.1168598E+00 ( -3.180eV) occ=1.000 -0.5264884E+00 ( -14.327eV) occ=1.000 -0.5507613E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5711710E-01 ( 1.554eV) occ=1.000 0.4536767E-01 ( 1.235eV) occ=1.000 0.4299463E-01 ( 1.170eV) occ=1.000 0.2844374E-02 ( 0.077eV) occ=1.000 -0.8796312E-01 ( -2.394eV) occ=1.000 -0.9060472E-01 ( -2.465eV) occ=1.000 -0.5312534E+00 ( -14.456eV) occ=1.000 -0.5330687E+00 ( -14.506eV) occ=1.000 Total BAND energy : -0.3439026885E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258955E+01 main loop : 0.147293E+01 epilogue : 0.380508E+00 total : 0.444299E+01 cputime/step: 0.300597E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.177475E+00 0.362193E-02 dot products : 0.363124E+00 0.741069E-02 geodesic : 0.135833E+00 0.277211E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.250384E+00 0.510987E-02 local pseudopotentials : 0.124216E-03 0.253502E-05 non-local pseudopotentials : 0.819335E-01 0.167211E-02 hartree potentials : 0.371671E-02 0.758512E-04 ion-ion interaction : 0.539398E-02 0.110081E-03 structure factors : 0.325107E-02 0.663484E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.167679E+00 0.342203E-02 queue fft : 0.828958E+00 0.169175E-01 queue fft (serial) : 0.196750E+00 0.401531E-02 queue fft (message passing): 0.615969E+00 0.125708E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:22 2012 <<< Line search: step= 0.50 grad=-6.3D-06 hess= 4.4D-05 energy= -34.390269 mode=bracket new step= 0.07 predicted energy= -34.390277 -------- Step 54 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00024178 3.07903881 0.00021370 2 O 8.0000 0.88458209 1.54593202 1.04184906 3 O 8.0000 1.80447638 -0.04967096 3.44516077 4 H 1.0000 0.88786466 1.52931490 1.98535919 5 H 1.0000 1.79217063 -0.03942895 2.50118119 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.040 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.512 beta= 89.488 gamma= 120.076 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:22 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.916 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.044 -0.076 8.476 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.512 beta= 89.488 gamma= 120.076 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64310980 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:24 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027506E+02 -0.10030E-05 0.76141E-04 20 -0.3439027721E+02 -0.88372E-07 0.72412E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:26 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027721E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065196650E+01 ( -0.25815E+00/electron) hartree energy : 0.1088324240E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633545258E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374771873E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2431193163E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159532847E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1961308907E+01 ( -0.24516E+00/electron) K.S. V_Hart energy : 0.2176648480E+02 ( 0.27208E+01/electron) K.S. V_xc energy : -0.1093942583E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122732016E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5685081E-01 ( 1.547eV) occ=1.000 0.4502719E-01 ( 1.225eV) occ=1.000 0.4283383E-01 ( 1.166eV) occ=1.000 0.2525402E-02 ( 0.069eV) occ=1.000 -0.8839155E-01 ( -2.405eV) occ=1.000 -0.9080249E-01 ( -2.471eV) occ=1.000 -0.5316967E+00 ( -14.468eV) occ=1.000 -0.5334973E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9621956E-01 ( 2.618eV) occ=1.000 0.6546407E-01 ( 1.781eV) occ=1.000 0.4556176E-01 ( 1.240eV) occ=1.000 0.2239141E-01 ( 0.609eV) occ=1.000 -0.6407436E-01 ( -1.744eV) occ=1.000 -0.1202752E+00 ( -3.273eV) occ=1.000 -0.5263698E+00 ( -14.323eV) occ=1.000 -0.5515551E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9495391E-01 ( 2.584eV) occ=1.000 0.6721102E-01 ( 1.829eV) occ=1.000 0.5154842E-01 ( 1.403eV) occ=1.000 0.1514581E-01 ( 0.412eV) occ=1.000 -0.6531098E-01 ( -1.777eV) occ=1.000 -0.1170686E+00 ( -3.186eV) occ=1.000 -0.5267845E+00 ( -14.335eV) occ=1.000 -0.5514699E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396985E-01 ( 2.557eV) occ=1.000 0.6729047E-01 ( 1.831eV) occ=1.000 0.5131662E-01 ( 1.396eV) occ=1.000 0.1790029E-01 ( 0.487eV) occ=1.000 -0.6748391E-01 ( -1.836eV) occ=1.000 -0.1171492E+00 ( -3.188eV) occ=1.000 -0.5268566E+00 ( -14.337eV) occ=1.000 -0.5511819E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059313E+00 ( 2.883eV) occ=1.000 0.1047444E+00 ( 2.850eV) occ=1.000 0.8335093E-01 ( 2.268eV) occ=1.000 0.8289115E-01 ( 2.256eV) occ=1.000 -0.3921419E-01 ( -1.067eV) occ=1.000 -0.1412753E+00 ( -3.844eV) occ=1.000 -0.5295641E+00 ( -14.410eV) occ=1.000 -0.5727186E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9621692E-01 ( 2.618eV) occ=1.000 0.6546200E-01 ( 1.781eV) occ=1.000 0.4555856E-01 ( 1.240eV) occ=1.000 0.2239516E-01 ( 0.609eV) occ=1.000 -0.6407177E-01 ( -1.743eV) occ=1.000 -0.1202763E+00 ( -3.273eV) occ=1.000 -0.5263706E+00 ( -14.323eV) occ=1.000 -0.5515536E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9668468E-01 ( 2.631eV) occ=1.000 0.6578138E-01 ( 1.790eV) occ=1.000 0.4680062E-01 ( 1.274eV) occ=1.000 0.2060094E-01 ( 0.561eV) occ=1.000 -0.6270438E-01 ( -1.706eV) occ=1.000 -0.1209998E+00 ( -3.293eV) occ=1.000 -0.5252503E+00 ( -14.293eV) occ=1.000 -0.5526936E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9397305E-01 ( 2.557eV) occ=1.000 0.6729184E-01 ( 1.831eV) occ=1.000 0.5131680E-01 ( 1.396eV) occ=1.000 0.1789481E-01 ( 0.487eV) occ=1.000 -0.6747710E-01 ( -1.836eV) occ=1.000 -0.1171529E+00 ( -3.188eV) occ=1.000 -0.5268567E+00 ( -14.337eV) occ=1.000 -0.5511826E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5684816E-01 ( 1.547eV) occ=1.000 0.4502656E-01 ( 1.225eV) occ=1.000 0.4283018E-01 ( 1.165eV) occ=1.000 0.2523234E-02 ( 0.069eV) occ=1.000 -0.8839534E-01 ( -2.405eV) occ=1.000 -0.9079900E-01 ( -2.471eV) occ=1.000 -0.5316969E+00 ( -14.468eV) occ=1.000 -0.5334969E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027721E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00010) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00002 0.00021 ) 2 O ( 0.00004 -0.00012 -0.00192 ) 3 O ( -0.00008 0.00009 0.00156 ) 4 H ( 0.00010 -0.00009 0.00140 ) 5 H ( -0.00003 0.00015 -0.00085 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.298317E-02 |F|/nion = 0.596635E-03 max|Fatom|= 0.192065E-02 ( 0.099eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00006 -0.00002 -0.00002 ) ( -0.00005 0.00008 0.00004 ) ( -0.00003 0.00004 -0.00018 ) =================================================== |S| = 0.22143E-03 pressure = -.981E-05 au = -.288E-02 Mbar = -.288E+00 GPa = -.285E+04 atm dE/da = 0.00008 dE/db = 0.00008 dE/dc = -0.00018 dE/dalpha = -0.00021 dE/dbeta = 0.00019 dE/dgamma = 0.00009 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259070E+01 main loop : 0.384939E+01 epilogue : 0.381879E+00 total : 0.682197E+01 cputime/step: 0.101300E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.146147E+00 0.384598E-02 dot products : 0.707758E+00 0.186252E-01 geodesic : 0.108426E+00 0.285332E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.198341E+00 0.521950E-02 local pseudopotentials : 0.229001E-02 0.602634E-04 non-local pseudopotentials : 0.879569E-01 0.231466E-02 hartree potentials : 0.297284E-02 0.782327E-04 ion-ion interaction : 0.190771E-01 0.502028E-03 structure factors : 0.324604E-02 0.854222E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.138204E+00 0.363695E-02 queue fft : 0.643176E+00 0.169257E-01 queue fft (serial) : 0.152599E+00 0.401577E-02 queue fft (message passing): 0.478047E+00 0.125802E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:29 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 54 -34.39027721 -4.8D-07 0.01623 0.00551 0.00027 0.00072 655.3 ok ok Forcing step in negative mode 1 eval=-3.7D-02 grad=-2.5D-04 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4309 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4309 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4309 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.250600E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.250604E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.029 -2.919 0.000 > a2=< 0.000 5.815 0.000 > a3=< 0.037 -0.065 8.484 > reciprocal: b1=< 1.249 0.000 -0.005 > b2=< 0.627 1.081 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.815 b= 5.815 c= 8.484 alpha= 90.437 beta= 89.563 gamma= 120.131 volume : 248.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.64191112 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.626 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.626 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439026451E+02 -0.18389E-05 0.15478E-03 20 -0.3439026825E+02 -0.47415E-07 0.14925E-06 30 -0.3439026828E+02 -0.34058E-07 0.84650E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:33 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439026828E+02 ( -0.68781E+01/ion) total orbital energy: -0.2061672307E+01 ( -0.25771E+00/electron) hartree energy : 0.1087874285E+02 ( 0.13598E+01/electron) exc-corr energy : -0.8634452956E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2375591574E+02 ( -0.47512E+01/ion) K.S. kinetic energy : 0.2431445190E+02 ( 0.30393E+01/electron) K.S. V_l energy : -0.1159181021E+02 ( -0.14490E+01/electron) K.S. V_nl energy : -0.1960607076E+01 ( -0.24508E+00/electron) K.S. V_Hart energy : 0.2175748570E+02 ( 0.27197E+01/electron) K.S. V_xc energy : -0.1094051558E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1125029331E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.626 0.360 0.185> orbital energies: 0.5697822E-01 ( 1.550eV) occ=1.000 0.4520221E-01 ( 1.230eV) occ=1.000 0.4286935E-01 ( 1.167eV) occ=1.000 0.2733943E-02 ( 0.074eV) occ=1.000 -0.8803809E-01 ( -2.396eV) occ=1.000 -0.9072665E-01 ( -2.469eV) occ=1.000 -0.5313863E+00 ( -14.460eV) occ=1.000 -0.5331654E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9638017E-01 ( 2.623eV) occ=1.000 0.6571809E-01 ( 1.788eV) occ=1.000 0.4569296E-01 ( 1.243eV) occ=1.000 0.2260430E-01 ( 0.615eV) occ=1.000 -0.6377342E-01 ( -1.735eV) occ=1.000 -0.1202058E+00 ( -3.271eV) occ=1.000 -0.5261055E+00 ( -14.316eV) occ=1.000 -0.5512493E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9543346E-01 ( 2.597eV) occ=1.000 0.6776164E-01 ( 1.844eV) occ=1.000 0.5154457E-01 ( 1.403eV) occ=1.000 0.1518248E-01 ( 0.413eV) occ=1.000 -0.6487257E-01 ( -1.765eV) occ=1.000 -0.1171800E+00 ( -3.189eV) occ=1.000 -0.5265347E+00 ( -14.328eV) occ=1.000 -0.5512172E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9414914E-01 ( 2.562eV) occ=1.000 0.6753310E-01 ( 1.838eV) occ=1.000 0.5141865E-01 ( 1.399eV) occ=1.000 0.1816926E-01 ( 0.494eV) occ=1.000 -0.6730915E-01 ( -1.832eV) occ=1.000 -0.1169660E+00 ( -3.183eV) occ=1.000 -0.5266564E+00 ( -14.331eV) occ=1.000 -0.5508248E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1065167E+00 ( 2.898eV) occ=1.000 0.1049109E+00 ( 2.855eV) occ=1.000 0.8358249E-01 ( 2.274eV) occ=1.000 0.8331528E-01 ( 2.267eV) occ=1.000 -0.3889801E-01 ( -1.058eV) occ=1.000 -0.1413153E+00 ( -3.845eV) occ=1.000 -0.5294595E+00 ( -14.407eV) occ=1.000 -0.5724657E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9637957E-01 ( 2.623eV) occ=1.000 0.6572149E-01 ( 1.788eV) occ=1.000 0.4568880E-01 ( 1.243eV) occ=1.000 0.2261094E-01 ( 0.615eV) occ=1.000 -0.6376971E-01 ( -1.735eV) occ=1.000 -0.1202113E+00 ( -3.271eV) occ=1.000 -0.5261055E+00 ( -14.316eV) occ=1.000 -0.5512506E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9720520E-01 ( 2.645eV) occ=1.000 0.6629851E-01 ( 1.804eV) occ=1.000 0.4695310E-01 ( 1.278eV) occ=1.000 0.2041106E-01 ( 0.555eV) occ=1.000 -0.6245925E-01 ( -1.700eV) occ=1.000 -0.1208574E+00 ( -3.289eV) occ=1.000 -0.5251083E+00 ( -14.289eV) occ=1.000 -0.5523535E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9414963E-01 ( 2.562eV) occ=1.000 0.6752943E-01 ( 1.838eV) occ=1.000 0.5141760E-01 ( 1.399eV) occ=1.000 0.1816437E-01 ( 0.494eV) occ=1.000 -0.6729800E-01 ( -1.831eV) occ=1.000 -0.1169715E+00 ( -3.183eV) occ=1.000 -0.5266545E+00 ( -14.331eV) occ=1.000 -0.5508251E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.626 0.360 -0.185> orbital energies: 0.5697562E-01 ( 1.550eV) occ=1.000 0.4520203E-01 ( 1.230eV) occ=1.000 0.4286732E-01 ( 1.166eV) occ=1.000 0.2733835E-02 ( 0.074eV) occ=1.000 -0.8804404E-01 ( -2.396eV) occ=1.000 -0.9072078E-01 ( -2.469eV) occ=1.000 -0.5313870E+00 ( -14.460eV) occ=1.000 -0.5331646E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439026828E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257708E+01 main loop : 0.147817E+01 epilogue : 0.381985E+00 total : 0.443723E+01 cputime/step: 0.301667E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.178021E+00 0.363308E-02 dot products : 0.360026E+00 0.734747E-02 geodesic : 0.136107E+00 0.277770E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.250853E+00 0.511945E-02 local pseudopotentials : 0.123024E-03 0.251069E-05 non-local pseudopotentials : 0.822289E-01 0.167814E-02 hartree potentials : 0.371289E-02 0.757733E-04 ion-ion interaction : 0.538111E-02 0.109819E-03 structure factors : 0.330114E-02 0.673702E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168288E+00 0.343445E-02 queue fft : 0.831121E+00 0.169617E-01 queue fft (serial) : 0.197264E+00 0.402581E-02 queue fft (message passing): 0.617590E+00 0.126039E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:33 2012 <<< Line search: step= 0.90 grad=-4.4D-06 hess= 1.6D-05 energy= -34.390268 mode=bracket new step= 0.14 predicted energy= -34.390278 -------- Step 55 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00022735 3.07869676 0.00017674 2 O 8.0000 0.88421102 1.54600221 1.04162118 3 O 8.0000 1.80383564 -0.04940606 3.44590075 4 H 1.0000 0.88751505 1.52930895 1.98519945 5 H 1.0000 1.79148311 -0.03911471 2.50185019 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.039 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.500 beta= 89.499 gamma= 120.085 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:33 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.074 8.478 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.478 alpha= 90.500 beta= 89.499 gamma= 120.085 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64292577 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:36 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027497E+02 -0.13579E-05 0.11077E-03 20 -0.3439027780E+02 -0.36700E-07 0.11267E-06 30 -0.3439027782E+02 -0.26258E-07 0.66622E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:37 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027782E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064631155E+01 ( -0.25808E+00/electron) hartree energy : 0.1088256648E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633689120E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374898953E+02 ( -0.47498E+01/ion) K.S. kinetic energy : 0.2431234401E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159480282E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1961214508E+01 ( -0.24515E+00/electron) K.S. V_Hart energy : 0.2176513296E+02 ( 0.27206E+01/electron) K.S. V_xc energy : -0.1093959846E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1123084977E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5687232E-01 ( 1.548eV) occ=1.000 0.4505641E-01 ( 1.226eV) occ=1.000 0.4284078E-01 ( 1.166eV) occ=1.000 0.2559568E-02 ( 0.070eV) occ=1.000 -0.8833711E-01 ( -2.404eV) occ=1.000 -0.9078958E-01 ( -2.471eV) occ=1.000 -0.5316488E+00 ( -14.467eV) occ=1.000 -0.5334459E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9624707E-01 ( 2.619eV) occ=1.000 0.6550590E-01 ( 1.783eV) occ=1.000 0.4558374E-01 ( 1.240eV) occ=1.000 0.2242672E-01 ( 0.610eV) occ=1.000 -0.6402740E-01 ( -1.742eV) occ=1.000 -0.1202636E+00 ( -3.273eV) occ=1.000 -0.5263286E+00 ( -14.322eV) occ=1.000 -0.5515080E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9503010E-01 ( 2.586eV) occ=1.000 0.6729854E-01 ( 1.831eV) occ=1.000 0.5155049E-01 ( 1.403eV) occ=1.000 0.1515317E-01 ( 0.412eV) occ=1.000 -0.6524235E-01 ( -1.775eV) occ=1.000 -0.1170850E+00 ( -3.186eV) occ=1.000 -0.5267455E+00 ( -14.334eV) occ=1.000 -0.5514309E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9400015E-01 ( 2.558eV) occ=1.000 0.6733059E-01 ( 1.832eV) occ=1.000 0.5133476E-01 ( 1.397eV) occ=1.000 0.1794359E-01 ( 0.488eV) occ=1.000 -0.6745626E-01 ( -1.836eV) occ=1.000 -0.1171201E+00 ( -3.187eV) occ=1.000 -0.5268253E+00 ( -14.336eV) occ=1.000 -0.5511269E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060239E+00 ( 2.885eV) occ=1.000 0.1047729E+00 ( 2.851eV) occ=1.000 0.8338956E-01 ( 2.269eV) occ=1.000 0.8295928E-01 ( 2.257eV) occ=1.000 -0.3916492E-01 ( -1.066eV) occ=1.000 -0.1412806E+00 ( -3.844eV) occ=1.000 -0.5295473E+00 ( -14.410eV) occ=1.000 -0.5726796E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9624474E-01 ( 2.619eV) occ=1.000 0.6550468E-01 ( 1.782eV) occ=1.000 0.4558040E-01 ( 1.240eV) occ=1.000 0.2243088E-01 ( 0.610eV) occ=1.000 -0.6402462E-01 ( -1.742eV) occ=1.000 -0.1202654E+00 ( -3.273eV) occ=1.000 -0.5263293E+00 ( -14.322eV) occ=1.000 -0.5515069E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9676731E-01 ( 2.633eV) occ=1.000 0.6586363E-01 ( 1.792eV) occ=1.000 0.4682646E-01 ( 1.274eV) occ=1.000 0.2057402E-01 ( 0.560eV) occ=1.000 -0.6266600E-01 ( -1.705eV) occ=1.000 -0.1209769E+00 ( -3.292eV) occ=1.000 -0.5252279E+00 ( -14.292eV) occ=1.000 -0.5526413E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9400292E-01 ( 2.558eV) occ=1.000 0.6733118E-01 ( 1.832eV) occ=1.000 0.5133478E-01 ( 1.397eV) occ=1.000 0.1793818E-01 ( 0.488eV) occ=1.000 -0.6744876E-01 ( -1.835eV) occ=1.000 -0.1171241E+00 ( -3.187eV) occ=1.000 -0.5268250E+00 ( -14.336eV) occ=1.000 -0.5511275E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5686966E-01 ( 1.548eV) occ=1.000 0.4505576E-01 ( 1.226eV) occ=1.000 0.4283715E-01 ( 1.166eV) occ=1.000 0.2557402E-02 ( 0.070eV) occ=1.000 -0.8834124E-01 ( -2.404eV) occ=1.000 -0.9078572E-01 ( -2.470eV) occ=1.000 -0.5316490E+00 ( -14.467eV) occ=1.000 -0.5334455E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439027782E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00009) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00002 0.00020 ) 2 O ( 0.00012 -0.00025 -0.00180 ) 3 O ( -0.00016 0.00021 0.00147 ) 4 H ( 0.00010 -0.00009 0.00131 ) 5 H ( -0.00003 0.00015 -0.00078 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.281792E-02 |F|/nion = 0.563583E-03 max|Fatom|= 0.182230E-02 ( 0.094eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 -0.00006 -0.00004 ) ( -0.00006 0.00002 0.00006 ) ( -0.00006 0.00006 -0.00017 ) =================================================== |S| = 0.22081E-03 pressure = -.554E-04 au = -.163E-01 Mbar = -.163E+01 GPa = -.161E+05 atm dE/da = 0.00002 dE/db = 0.00002 dE/dc = -0.00017 dE/dalpha = -0.00035 dE/dbeta = 0.00034 dE/dgamma = 0.00035 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.263984E+01 main loop : 0.414470E+01 epilogue : 0.389085E+00 total : 0.717362E+01 cputime/step: 0.863479E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181332E+00 0.377774E-02 dot products : 0.741474E+00 0.154474E-01 geodesic : 0.134739E+00 0.280706E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.249284E+00 0.519342E-02 local pseudopotentials : 0.150585E-02 0.313719E-04 non-local pseudopotentials : 0.105869E+00 0.220560E-02 hartree potentials : 0.370932E-02 0.772774E-04 ion-ion interaction : 0.208726E-01 0.434846E-03 structure factors : 0.388691E-02 0.809773E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.172611E+00 0.359606E-02 queue fft : 0.813766E+00 0.169535E-01 queue fft (serial) : 0.192284E+00 0.400591E-02 queue fft (message passing): 0.605644E+00 0.126176E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:40 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 55 -34.39027782 -6.1D-07 0.01525 0.00519 0.00033 0.00117 666.9 ok ok Forcing step in negative mode 1 eval=-1.3D-02 grad=-7.8D-05 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:40 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4307 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4307 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4307 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.124915E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.919 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.037 -0.065 8.486 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.740 > lattice: a= 5.818 b= 5.818 c= 8.486 alpha= 90.439 beta= 89.561 gamma= 120.109 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64223090 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:43 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027348E+02 -0.10396E-05 0.91964E-04 20 -0.3439027546E+02 -0.72910E-07 0.81000E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027546E+02 ( -0.68781E+01/ion) total orbital energy: -0.2068169434E+01 ( -0.25852E+00/electron) hartree energy : 0.1088760971E+02 ( 0.13610E+01/electron) exc-corr energy : -0.8633401768E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374027008E+02 ( -0.47481E+01/ion) K.S. kinetic energy : 0.2431077534E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1159930749E+02 ( -0.14499E+01/electron) K.S. V_nl energy : -0.1960272481E+01 ( -0.24503E+00/electron) K.S. V_Hart energy : 0.2177521941E+02 ( 0.27219E+01/electron) K.S. V_xc energy : -0.1093917553E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120299969E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5658808E-01 ( 1.540eV) occ=1.000 0.4481233E-01 ( 1.219eV) occ=1.000 0.4250617E-01 ( 1.157eV) occ=1.000 0.2371868E-02 ( 0.065eV) occ=1.000 -0.8842792E-01 ( -2.406eV) occ=1.000 -0.9105134E-01 ( -2.478eV) occ=1.000 -0.5318417E+00 ( -14.472eV) occ=1.000 -0.5335963E+00 ( -14.520eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9591101E-01 ( 2.610eV) occ=1.000 0.6526944E-01 ( 1.776eV) occ=1.000 0.4530598E-01 ( 1.233eV) occ=1.000 0.2221818E-01 ( 0.605eV) occ=1.000 -0.6417852E-01 ( -1.746eV) occ=1.000 -0.1205078E+00 ( -3.279eV) occ=1.000 -0.5265567E+00 ( -14.328eV) occ=1.000 -0.5516266E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9489274E-01 ( 2.582eV) occ=1.000 0.6720824E-01 ( 1.829eV) occ=1.000 0.5115755E-01 ( 1.392eV) occ=1.000 0.1486527E-01 ( 0.405eV) occ=1.000 -0.6529950E-01 ( -1.777eV) occ=1.000 -0.1174546E+00 ( -3.196eV) occ=1.000 -0.5269751E+00 ( -14.340eV) occ=1.000 -0.5515720E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9368588E-01 ( 2.549eV) occ=1.000 0.6707045E-01 ( 1.825eV) occ=1.000 0.5101701E-01 ( 1.388eV) occ=1.000 0.1779587E-01 ( 0.484eV) occ=1.000 -0.6769976E-01 ( -1.842eV) occ=1.000 -0.1172812E+00 ( -3.191eV) occ=1.000 -0.5271014E+00 ( -14.343eV) occ=1.000 -0.5512046E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059338E+00 ( 2.883eV) occ=1.000 0.1044096E+00 ( 2.841eV) occ=1.000 0.8310298E-01 ( 2.261eV) occ=1.000 0.8277853E-01 ( 2.253eV) occ=1.000 -0.3937448E-01 ( -1.071eV) occ=1.000 -0.1415656E+00 ( -3.852eV) occ=1.000 -0.5298662E+00 ( -14.419eV) occ=1.000 -0.5727501E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9590637E-01 ( 2.610eV) occ=1.000 0.6526648E-01 ( 1.776eV) occ=1.000 0.4530193E-01 ( 1.233eV) occ=1.000 0.2222594E-01 ( 0.605eV) occ=1.000 -0.6417560E-01 ( -1.746eV) occ=1.000 -0.1205101E+00 ( -3.279eV) occ=1.000 -0.5265567E+00 ( -14.328eV) occ=1.000 -0.5516258E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9665294E-01 ( 2.630eV) occ=1.000 0.6575494E-01 ( 1.789eV) occ=1.000 0.4655330E-01 ( 1.267eV) occ=1.000 0.2009095E-01 ( 0.547eV) occ=1.000 -0.6286285E-01 ( -1.711eV) occ=1.000 -0.1211380E+00 ( -3.296eV) occ=1.000 -0.5255524E+00 ( -14.301eV) occ=1.000 -0.5527061E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9369058E-01 ( 2.549eV) occ=1.000 0.6707308E-01 ( 1.825eV) occ=1.000 0.5101621E-01 ( 1.388eV) occ=1.000 0.1778904E-01 ( 0.484eV) occ=1.000 -0.6769043E-01 ( -1.842eV) occ=1.000 -0.1172871E+00 ( -3.192eV) occ=1.000 -0.5271007E+00 ( -14.343eV) occ=1.000 -0.5512061E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5658699E-01 ( 1.540eV) occ=1.000 0.4481212E-01 ( 1.219eV) occ=1.000 0.4250378E-01 ( 1.157eV) occ=1.000 0.2369701E-02 ( 0.064eV) occ=1.000 -0.8843086E-01 ( -2.406eV) occ=1.000 -0.9104598E-01 ( -2.478eV) occ=1.000 -0.5318423E+00 ( -14.472eV) occ=1.000 -0.5335953E+00 ( -14.520eV) occ=1.000 Total BAND energy : -0.3439027546E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259730E+01 main loop : 0.117775E+01 epilogue : 0.388363E+00 total : 0.416341E+01 cputime/step: 0.301987E-01 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.141037E+00 0.361633E-02 dot products : 0.330167E+00 0.846583E-02 geodesic : 0.110259E+00 0.282715E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.199556E+00 0.511681E-02 local pseudopotentials : 0.123024E-03 0.315446E-05 non-local pseudopotentials : 0.644445E-01 0.165242E-02 hartree potentials : 0.300074E-02 0.769420E-04 ion-ion interaction : 0.359297E-02 0.921274E-04 structure factors : 0.267887E-02 0.686889E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.134367E+00 0.344530E-02 queue fft : 0.660345E+00 0.169319E-01 queue fft (serial) : 0.156627E+00 0.401608E-02 queue fft (message passing): 0.490803E+00 0.125847E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:45 2012 <<< Line search: step= 0.90 grad=-1.7D-06 hess= 4.8D-06 energy= -34.390275 mode=bracket new step= 0.17 predicted energy= -34.390278 -------- Step 56 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021458 3.07869342 0.00013258 2 O 8.0000 0.88398391 1.54628164 1.04141925 3 O 8.0000 1.80342903 -0.04896667 3.44681732 4 H 1.0000 0.88727990 1.52955296 1.98507084 5 H 1.0000 1.79104690 -0.03867395 2.50268929 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.544 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.038 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.488 beta= 89.511 gamma= 120.090 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:45 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.072 8.479 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.488 beta= 89.511 gamma= 120.090 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64279126 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:47 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027678E+02 -0.67651E-06 0.59851E-04 20 -0.3439027788E+02 -0.88446E-07 0.42139E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:48 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027788E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065326302E+01 ( -0.25817E+00/electron) hartree energy : 0.1088352408E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633631923E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374730930E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2431208090E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159567457E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1961052392E+01 ( -0.24513E+00/electron) K.S. V_Hart energy : 0.2176704816E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093951372E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122566406E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5681580E-01 ( 1.546eV) occ=1.000 0.4500740E-01 ( 1.225eV) occ=1.000 0.4277512E-01 ( 1.164eV) occ=1.000 0.2522225E-02 ( 0.069eV) occ=1.000 -0.8835596E-01 ( -2.404eV) occ=1.000 -0.9084006E-01 ( -2.472eV) occ=1.000 -0.5316858E+00 ( -14.468eV) occ=1.000 -0.5334740E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9618057E-01 ( 2.617eV) occ=1.000 0.6545870E-01 ( 1.781eV) occ=1.000 0.4552913E-01 ( 1.239eV) occ=1.000 0.2238480E-01 ( 0.609eV) occ=1.000 -0.6405712E-01 ( -1.743eV) occ=1.000 -0.1203112E+00 ( -3.274eV) occ=1.000 -0.5263723E+00 ( -14.323eV) occ=1.000 -0.5515302E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9500210E-01 ( 2.585eV) occ=1.000 0.6728009E-01 ( 1.831eV) occ=1.000 0.5147263E-01 ( 1.401eV) occ=1.000 0.1509689E-01 ( 0.411eV) occ=1.000 -0.6525473E-01 ( -1.776eV) occ=1.000 -0.1171567E+00 ( -3.188eV) occ=1.000 -0.5267897E+00 ( -14.335eV) occ=1.000 -0.5514573E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393794E-01 ( 2.556eV) occ=1.000 0.6727878E-01 ( 1.831eV) occ=1.000 0.5127188E-01 ( 1.395eV) occ=1.000 0.1791377E-01 ( 0.487eV) occ=1.000 -0.6750352E-01 ( -1.837eV) occ=1.000 -0.1171519E+00 ( -3.188eV) occ=1.000 -0.5268783E+00 ( -14.337eV) occ=1.000 -0.5511412E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060051E+00 ( 2.885eV) occ=1.000 0.1047012E+00 ( 2.849eV) occ=1.000 0.8333246E-01 ( 2.268eV) occ=1.000 0.8292331E-01 ( 2.256eV) occ=1.000 -0.3920582E-01 ( -1.067eV) occ=1.000 -0.1413361E+00 ( -3.846eV) occ=1.000 -0.5296089E+00 ( -14.412eV) occ=1.000 -0.5726925E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617782E-01 ( 2.617eV) occ=1.000 0.6545717E-01 ( 1.781eV) occ=1.000 0.4552565E-01 ( 1.239eV) occ=1.000 0.2238961E-01 ( 0.609eV) occ=1.000 -0.6405432E-01 ( -1.743eV) occ=1.000 -0.1203131E+00 ( -3.274eV) occ=1.000 -0.5263729E+00 ( -14.323eV) occ=1.000 -0.5515292E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9674380E-01 ( 2.633eV) occ=1.000 0.6584159E-01 ( 1.792eV) occ=1.000 0.4677191E-01 ( 1.273eV) occ=1.000 0.2047951E-01 ( 0.557eV) occ=1.000 -0.6270454E-01 ( -1.706eV) occ=1.000 -0.1210087E+00 ( -3.293eV) occ=1.000 -0.5252904E+00 ( -14.294eV) occ=1.000 -0.5526530E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9394107E-01 ( 2.556eV) occ=1.000 0.6727974E-01 ( 1.831eV) occ=1.000 0.5127176E-01 ( 1.395eV) occ=1.000 0.1790810E-01 ( 0.487eV) occ=1.000 -0.6749567E-01 ( -1.837eV) occ=1.000 -0.1171562E+00 ( -3.188eV) occ=1.000 -0.5268780E+00 ( -14.337eV) occ=1.000 -0.5511420E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5681312E-01 ( 1.546eV) occ=1.000 0.4500678E-01 ( 1.225eV) occ=1.000 0.4277145E-01 ( 1.164eV) occ=1.000 0.2520058E-02 ( 0.069eV) occ=1.000 -0.8836028E-01 ( -2.404eV) occ=1.000 -0.9083600E-01 ( -2.472eV) occ=1.000 -0.5316862E+00 ( -14.468eV) occ=1.000 -0.5334735E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027788E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 -0.00015) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00002 0.00024 ) 2 O ( 0.00008 -0.00018 -0.00164 ) 3 O ( -0.00011 0.00015 0.00123 ) 4 H ( 0.00009 -0.00009 0.00127 ) 5 H ( -0.00004 0.00014 -0.00066 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.252950E-02 |F|/nion = 0.505899E-03 max|Fatom|= 0.164782E-02 ( 0.085eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00003 -0.00007 -0.00003 ) ( -0.00006 0.00001 0.00006 ) ( -0.00006 0.00006 -0.00015 ) =================================================== |S| = 0.20863E-03 pressure = -.577E-04 au = -.170E-01 Mbar = -.170E+01 GPa = -.168E+05 atm dE/da = 0.00001 dE/db = 0.00001 dE/dc = -0.00015 dE/dalpha = -0.00033 dE/dbeta = 0.00033 dE/dgamma = 0.00040 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259031E+01 main loop : 0.418795E+01 epilogue : 0.388865E+00 total : 0.716713E+01 cputime/step: 0.123175E+00 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.130478E+00 0.383760E-02 dot products : 0.700181E+00 0.205936E-01 geodesic : 0.987899E-01 0.290559E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.177750E+00 0.522794E-02 local pseudopotentials : 0.150108E-02 0.441495E-04 non-local pseudopotentials : 0.819254E-01 0.240957E-02 hartree potentials : 0.264835E-02 0.778928E-04 ion-ion interaction : 0.190661E-01 0.560768E-03 structure factors : 0.309918E-02 0.911524E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.124716E+00 0.366811E-02 queue fft : 0.575061E+00 0.169136E-01 queue fft (serial) : 0.136714E+00 0.402100E-02 queue fft (message passing): 0.427187E+00 0.125643E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:52 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 56 -34.39027788 -6.1D-08 0.01386 0.00467 0.00035 0.00157 678.3 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.916 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.041 -0.071 8.483 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.483 alpha= 90.479 beta= 89.521 gamma= 120.083 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64241667 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:54 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027705E+02 -0.69526E-07 0.60059E-05 20 -0.3439027710E+02 -0.44284E-07 0.53797E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027710E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065453946E+01 ( -0.25818E+00/electron) hartree energy : 0.1088343819E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633559401E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374722961E+02 ( -0.47494E+01/ion) K.S. kinetic energy : 0.2431163406E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159564076E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960722136E+01 ( -0.24509E+00/electron) K.S. V_Hart energy : 0.2176687639E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093940406E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122462833E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5676492E-01 ( 1.545eV) occ=1.000 0.4497751E-01 ( 1.224eV) occ=1.000 0.4269986E-01 ( 1.162eV) occ=1.000 0.2524550E-02 ( 0.069eV) occ=1.000 -0.8834242E-01 ( -2.404eV) occ=1.000 -0.9085503E-01 ( -2.472eV) occ=1.000 -0.5316606E+00 ( -14.467eV) occ=1.000 -0.5334361E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9616343E-01 ( 2.617eV) occ=1.000 0.6549102E-01 ( 1.782eV) occ=1.000 0.4546906E-01 ( 1.237eV) occ=1.000 0.2235789E-01 ( 0.608eV) occ=1.000 -0.6404978E-01 ( -1.743eV) occ=1.000 -0.1203476E+00 ( -3.275eV) occ=1.000 -0.5263675E+00 ( -14.323eV) occ=1.000 -0.5514944E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9499447E-01 ( 2.585eV) occ=1.000 0.6729533E-01 ( 1.831eV) occ=1.000 0.5139742E-01 ( 1.399eV) occ=1.000 0.1505427E-01 ( 0.410eV) occ=1.000 -0.6521001E-01 ( -1.774eV) occ=1.000 -0.1172127E+00 ( -3.190eV) occ=1.000 -0.5267797E+00 ( -14.335eV) occ=1.000 -0.5514164E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392463E-01 ( 2.556eV) occ=1.000 0.6730853E-01 ( 1.832eV) occ=1.000 0.5120925E-01 ( 1.393eV) occ=1.000 0.1790216E-01 ( 0.487eV) occ=1.000 -0.6753215E-01 ( -1.838eV) occ=1.000 -0.1171625E+00 ( -3.188eV) occ=1.000 -0.5268833E+00 ( -14.337eV) occ=1.000 -0.5510978E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060302E+00 ( 2.885eV) occ=1.000 0.1046965E+00 ( 2.849eV) occ=1.000 0.8335603E-01 ( 2.268eV) occ=1.000 0.8293798E-01 ( 2.257eV) occ=1.000 -0.3922378E-01 ( -1.067eV) occ=1.000 -0.1413953E+00 ( -3.848eV) occ=1.000 -0.5296385E+00 ( -14.412eV) occ=1.000 -0.5726566E+00 ( -15.583eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616086E-01 ( 2.617eV) occ=1.000 0.6549095E-01 ( 1.782eV) occ=1.000 0.4546528E-01 ( 1.237eV) occ=1.000 0.2236421E-01 ( 0.609eV) occ=1.000 -0.6404658E-01 ( -1.743eV) occ=1.000 -0.1203511E+00 ( -3.275eV) occ=1.000 -0.5263676E+00 ( -14.323eV) occ=1.000 -0.5514944E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9673860E-01 ( 2.632eV) occ=1.000 0.6585488E-01 ( 1.792eV) occ=1.000 0.4673374E-01 ( 1.272eV) occ=1.000 0.2040030E-01 ( 0.555eV) occ=1.000 -0.6272179E-01 ( -1.707eV) occ=1.000 -0.1210038E+00 ( -3.293eV) occ=1.000 -0.5252978E+00 ( -14.294eV) occ=1.000 -0.5525983E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9392726E-01 ( 2.556eV) occ=1.000 0.6730824E-01 ( 1.832eV) occ=1.000 0.5120858E-01 ( 1.393eV) occ=1.000 0.1789628E-01 ( 0.487eV) occ=1.000 -0.6752242E-01 ( -1.837eV) occ=1.000 -0.1171678E+00 ( -3.188eV) occ=1.000 -0.5268822E+00 ( -14.337eV) occ=1.000 -0.5510986E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5676238E-01 ( 1.545eV) occ=1.000 0.4497723E-01 ( 1.224eV) occ=1.000 0.4269795E-01 ( 1.162eV) occ=1.000 0.2524423E-02 ( 0.069eV) occ=1.000 -0.8834777E-01 ( -2.404eV) occ=1.000 -0.9084979E-01 ( -2.472eV) occ=1.000 -0.5316612E+00 ( -14.467eV) occ=1.000 -0.5334354E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439027710E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259733E+01 main loop : 0.783284E+00 epilogue : 0.386485E+00 total : 0.376709E+01 cputime/step: 0.301263E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.944001E-01 0.363077E-02 dot products : 0.264522E+00 0.101739E-01 geodesic : 0.698562E-01 0.268678E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.132994E+00 0.511516E-02 local pseudopotentials : 0.121832E-03 0.468584E-05 non-local pseudopotentials : 0.440195E-01 0.169306E-02 hartree potentials : 0.199771E-02 0.768350E-04 ion-ion interaction : 0.358486E-02 0.137879E-03 structure factors : 0.194859E-02 0.749458E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.915758E-01 0.352215E-02 queue fft : 0.440122E+00 0.169278E-01 queue fft (serial) : 0.103983E+00 0.399933E-02 queue fft (message passing): 0.327412E+00 0.125928E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:16:56 2012 <<< Line search: step= 1.00 grad=-5.4D-07 hess= 1.3D-06 energy= -34.390277 mode=bracket new step= 0.20 predicted energy= -34.390278 -------- Step 57 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021086 3.07855675 0.00014071 2 O 8.0000 0.88391975 1.54631059 1.04141697 3 O 8.0000 1.80334178 -0.04885642 3.44717924 4 H 1.0000 0.88722625 1.52954152 1.98512646 5 H 1.0000 1.79093143 -0.03853591 2.50301939 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.038 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.487 beta= 89.513 gamma= 120.088 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:16:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.072 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.487 beta= 89.513 gamma= 120.088 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64271491 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:16:58 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027805E+02 -0.40738E-07 0.38357E-05 20 -0.3439027808E+02 -0.26734E-07 0.36330E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:16:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027808E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065401272E+01 ( -0.25818E+00/electron) hartree energy : 0.1088345231E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633607210E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374729362E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2431189071E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159562381E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960946469E+01 ( -0.24512E+00/electron) K.S. V_Hart energy : 0.2176690461E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093947633E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122554406E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5680378E-01 ( 1.546eV) occ=1.000 0.4499915E-01 ( 1.224eV) occ=1.000 0.4275768E-01 ( 1.164eV) occ=1.000 0.2521856E-02 ( 0.069eV) occ=1.000 -0.8835734E-01 ( -2.404eV) occ=1.000 -0.9084731E-01 ( -2.472eV) occ=1.000 -0.5316850E+00 ( -14.468eV) occ=1.000 -0.5334707E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9617488E-01 ( 2.617eV) occ=1.000 0.6546360E-01 ( 1.781eV) occ=1.000 0.4551474E-01 ( 1.239eV) occ=1.000 0.2237788E-01 ( 0.609eV) occ=1.000 -0.6406042E-01 ( -1.743eV) occ=1.000 -0.1203222E+00 ( -3.274eV) occ=1.000 -0.5263755E+00 ( -14.324eV) occ=1.000 -0.5515272E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9499845E-01 ( 2.585eV) occ=1.000 0.6728154E-01 ( 1.831eV) occ=1.000 0.5145513E-01 ( 1.400eV) occ=1.000 0.1508621E-01 ( 0.411eV) occ=1.000 -0.6524999E-01 ( -1.776eV) occ=1.000 -0.1171719E+00 ( -3.188eV) occ=1.000 -0.5267918E+00 ( -14.335eV) occ=1.000 -0.5514533E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393302E-01 ( 2.556eV) occ=1.000 0.6728319E-01 ( 1.831eV) occ=1.000 0.5125696E-01 ( 1.395eV) occ=1.000 0.1790973E-01 ( 0.487eV) occ=1.000 -0.6751369E-01 ( -1.837eV) occ=1.000 -0.1171579E+00 ( -3.188eV) occ=1.000 -0.5268835E+00 ( -14.337eV) occ=1.000 -0.5511367E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060080E+00 ( 2.885eV) occ=1.000 0.1046978E+00 ( 2.849eV) occ=1.000 0.8333540E-01 ( 2.268eV) occ=1.000 0.8292445E-01 ( 2.257eV) occ=1.000 -0.3921489E-01 ( -1.067eV) occ=1.000 -0.1413518E+00 ( -3.846eV) occ=1.000 -0.5296189E+00 ( -14.412eV) occ=1.000 -0.5726893E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617218E-01 ( 2.617eV) occ=1.000 0.6546237E-01 ( 1.781eV) occ=1.000 0.4551119E-01 ( 1.238eV) occ=1.000 0.2238302E-01 ( 0.609eV) occ=1.000 -0.6405754E-01 ( -1.743eV) occ=1.000 -0.1203244E+00 ( -3.274eV) occ=1.000 -0.5263760E+00 ( -14.324eV) occ=1.000 -0.5515264E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9674065E-01 ( 2.632eV) occ=1.000 0.6584262E-01 ( 1.792eV) occ=1.000 0.4676178E-01 ( 1.272eV) occ=1.000 0.2046167E-01 ( 0.557eV) occ=1.000 -0.6271268E-01 ( -1.707eV) occ=1.000 -0.1210114E+00 ( -3.293eV) occ=1.000 -0.5252960E+00 ( -14.294eV) occ=1.000 -0.5526461E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9393603E-01 ( 2.556eV) occ=1.000 0.6728388E-01 ( 1.831eV) occ=1.000 0.5125673E-01 ( 1.395eV) occ=1.000 0.1790403E-01 ( 0.487eV) occ=1.000 -0.6750548E-01 ( -1.837eV) occ=1.000 -0.1171624E+00 ( -3.188eV) occ=1.000 -0.5268830E+00 ( -14.337eV) occ=1.000 -0.5511375E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5680108E-01 ( 1.546eV) occ=1.000 0.4499851E-01 ( 1.224eV) occ=1.000 0.4275402E-01 ( 1.163eV) occ=1.000 0.2519693E-02 ( 0.069eV) occ=1.000 -0.8836187E-01 ( -2.404eV) occ=1.000 -0.9084304E-01 ( -2.472eV) occ=1.000 -0.5316854E+00 ( -14.468eV) occ=1.000 -0.5334701E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027808E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 -0.00010) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00002 0.00020 ) 2 O ( 0.00012 -0.00026 -0.00157 ) 3 O ( -0.00016 0.00022 0.00124 ) 4 H ( 0.00009 -0.00009 0.00116 ) 5 H ( -0.00004 0.00014 -0.00064 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.245264E-02 |F|/nion = 0.490528E-03 max|Fatom|= 0.159751E-02 ( 0.082eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00007 -0.00004 ) ( -0.00007 0.00002 0.00008 ) ( -0.00007 0.00007 -0.00015 ) =================================================== |S| = 0.22346E-03 pressure = -.515E-04 au = -.152E-01 Mbar = -.152E+01 GPa = -.150E+05 atm dE/da = 0.00001 dE/db = 0.00002 dE/dc = -0.00015 dE/dalpha = -0.00042 dE/dbeta = 0.00041 dE/dgamma = 0.00041 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.256880E+01 main loop : 0.349861E+01 epilogue : 0.390618E+00 total : 0.645803E+01 cputime/step: 0.134562E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.103948E+00 0.399802E-02 dot products : 0.648451E+00 0.249404E-01 geodesic : 0.738900E-01 0.284192E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137106E+00 0.527330E-02 local pseudopotentials : 0.149894E-02 0.576514E-04 non-local pseudopotentials : 0.692666E-01 0.266410E-02 hartree potentials : 0.203538E-02 0.782838E-04 ion-ion interaction : 0.190854E-01 0.734054E-03 structure factors : 0.257395E-02 0.989979E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.981716E-01 0.377583E-02 queue fft : 0.440539E+00 0.169438E-01 queue fft (serial) : 0.104046E+00 0.400179E-02 queue fft (message passing): 0.327959E+00 0.126138E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:02 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 57 -34.39027808 -1.9D-07 0.01331 0.00451 0.00017 0.00071 688.5 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.073 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.491 beta= 89.508 gamma= 120.084 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64272798 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:05 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027815E+02 -0.73537E-07 0.29066E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:05 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027815E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065746223E+01 ( -0.25822E+00/electron) hartree energy : 0.1088350222E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633518665E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374687502E+02 ( -0.47494E+01/ion) K.S. kinetic energy : 0.2431152519E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159569110E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960934814E+01 ( -0.24512E+00/electron) K.S. V_Hart energy : 0.2176700444E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093936398E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122506892E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5678419E-01 ( 1.545eV) occ=1.000 0.4498133E-01 ( 1.224eV) occ=1.000 0.4273678E-01 ( 1.163eV) occ=1.000 0.2504071E-02 ( 0.068eV) occ=1.000 -0.8838269E-01 ( -2.405eV) occ=1.000 -0.9085952E-01 ( -2.472eV) occ=1.000 -0.5317108E+00 ( -14.469eV) occ=1.000 -0.5334964E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9615505E-01 ( 2.617eV) occ=1.000 0.6544424E-01 ( 1.781eV) occ=1.000 0.4549455E-01 ( 1.238eV) occ=1.000 0.2235635E-01 ( 0.608eV) occ=1.000 -0.6408002E-01 ( -1.744eV) occ=1.000 -0.1203390E+00 ( -3.275eV) occ=1.000 -0.5264035E+00 ( -14.324eV) occ=1.000 -0.5515504E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9496664E-01 ( 2.584eV) occ=1.000 0.6724643E-01 ( 1.830eV) occ=1.000 0.5143464E-01 ( 1.400eV) occ=1.000 0.1506797E-01 ( 0.410eV) occ=1.000 -0.6527189E-01 ( -1.776eV) occ=1.000 -0.1171812E+00 ( -3.189eV) occ=1.000 -0.5268181E+00 ( -14.336eV) occ=1.000 -0.5514717E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391193E-01 ( 2.555eV) occ=1.000 0.6726442E-01 ( 1.830eV) occ=1.000 0.5123756E-01 ( 1.394eV) occ=1.000 0.1789134E-01 ( 0.487eV) occ=1.000 -0.6753460E-01 ( -1.838eV) occ=1.000 -0.1171770E+00 ( -3.189eV) occ=1.000 -0.5269082E+00 ( -14.338eV) occ=1.000 -0.5511625E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059752E+00 ( 2.884eV) occ=1.000 0.1046773E+00 ( 2.848eV) occ=1.000 0.8331194E-01 ( 2.267eV) occ=1.000 0.8289707E-01 ( 2.256eV) occ=1.000 -0.3923902E-01 ( -1.068eV) occ=1.000 -0.1413657E+00 ( -3.847eV) occ=1.000 -0.5296424E+00 ( -14.412eV) occ=1.000 -0.5727094E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615219E-01 ( 2.616eV) occ=1.000 0.6544298E-01 ( 1.781eV) occ=1.000 0.4549095E-01 ( 1.238eV) occ=1.000 0.2236176E-01 ( 0.608eV) occ=1.000 -0.6407703E-01 ( -1.744eV) occ=1.000 -0.1203414E+00 ( -3.275eV) occ=1.000 -0.5264039E+00 ( -14.324eV) occ=1.000 -0.5515496E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9670602E-01 ( 2.632eV) occ=1.000 0.6580986E-01 ( 1.791eV) occ=1.000 0.4674119E-01 ( 1.272eV) occ=1.000 0.2045066E-01 ( 0.556eV) occ=1.000 -0.6273765E-01 ( -1.707eV) occ=1.000 -0.1210248E+00 ( -3.293eV) occ=1.000 -0.5253167E+00 ( -14.295eV) occ=1.000 -0.5526693E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9391506E-01 ( 2.556eV) occ=1.000 0.6726516E-01 ( 1.830eV) occ=1.000 0.5123730E-01 ( 1.394eV) occ=1.000 0.1788530E-01 ( 0.487eV) occ=1.000 -0.6752586E-01 ( -1.837eV) occ=1.000 -0.1171818E+00 ( -3.189eV) occ=1.000 -0.5269076E+00 ( -14.338eV) occ=1.000 -0.5511634E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5678148E-01 ( 1.545eV) occ=1.000 0.4498058E-01 ( 1.224eV) occ=1.000 0.4273323E-01 ( 1.163eV) occ=1.000 0.2501912E-02 ( 0.068eV) occ=1.000 -0.8838752E-01 ( -2.405eV) occ=1.000 -0.9085494E-01 ( -2.472eV) occ=1.000 -0.5317112E+00 ( -14.469eV) occ=1.000 -0.5334957E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027815E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258775E+01 main loop : 0.182021E+00 epilogue : 0.392556E+00 total : 0.316233E+01 cputime/step: 0.303369E-01 ( 6 evalulations, 2 linesearches) Time spent doing total step FFTs : 0.225241E-01 0.375401E-02 dot products : 0.199276E+00 0.332126E-01 geodesic : 0.115771E-01 0.192952E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.306649E-01 0.511082E-02 local pseudopotentials : 0.122070E-03 0.203451E-04 non-local pseudopotentials : 0.111091E-01 0.185152E-02 hartree potentials : 0.497341E-03 0.828902E-04 ion-ion interaction : 0.180197E-02 0.300328E-03 structure factors : 0.761031E-03 0.126839E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.238506E-01 0.397511E-02 queue fft : 0.102004E+00 0.170007E-01 queue fft (serial) : 0.248397E-01 0.413995E-02 queue fft (message passing): 0.751234E-01 0.125206E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:05 2012 <<< Line search: step= 1.00 grad=-1.7D-07 hess= 1.0D-07 energy= -34.390278 mode=accept new step= 1.00 predicted energy= -34.390278 -------- Step 58 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021085 3.07855544 0.00017777 2 O 8.0000 0.88401090 1.54628386 1.04144459 3 O 8.0000 1.80358207 -0.04899287 3.44720260 4 H 1.0000 0.88736582 1.52943672 1.98518598 5 H 1.0000 1.79112316 -0.03858324 2.50306297 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.038 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.491 beta= 89.508 gamma= 120.084 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:05 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.073 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.491 beta= 89.508 gamma= 120.084 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64272798 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:06 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027818E+02 -0.27436E-07 0.43612E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:06 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027818E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065724013E+01 ( -0.25822E+00/electron) hartree energy : 0.1088352622E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633525136E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374687502E+02 ( -0.47494E+01/ion) K.S. kinetic energy : 0.2431154609E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159570647E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960927765E+01 ( -0.24512E+00/electron) K.S. V_Hart energy : 0.2176705244E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093937221E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122492992E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5678548E-01 ( 1.545eV) occ=1.000 0.4498276E-01 ( 1.224eV) occ=1.000 0.4273791E-01 ( 1.163eV) occ=1.000 0.2505111E-02 ( 0.068eV) occ=1.000 -0.8838141E-01 ( -2.405eV) occ=1.000 -0.9085843E-01 ( -2.472eV) occ=1.000 -0.5317090E+00 ( -14.469eV) occ=1.000 -0.5334947E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9615668E-01 ( 2.617eV) occ=1.000 0.6544573E-01 ( 1.781eV) occ=1.000 0.4549564E-01 ( 1.238eV) occ=1.000 0.2235745E-01 ( 0.608eV) occ=1.000 -0.6407867E-01 ( -1.744eV) occ=1.000 -0.1203380E+00 ( -3.275eV) occ=1.000 -0.5264018E+00 ( -14.324eV) occ=1.000 -0.5515487E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9496791E-01 ( 2.584eV) occ=1.000 0.6724756E-01 ( 1.830eV) occ=1.000 0.5143622E-01 ( 1.400eV) occ=1.000 0.1506925E-01 ( 0.410eV) occ=1.000 -0.6527027E-01 ( -1.776eV) occ=1.000 -0.1171803E+00 ( -3.189eV) occ=1.000 -0.5268164E+00 ( -14.336eV) occ=1.000 -0.5514701E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391356E-01 ( 2.556eV) occ=1.000 0.6726591E-01 ( 1.830eV) occ=1.000 0.5123878E-01 ( 1.394eV) occ=1.000 0.1789239E-01 ( 0.487eV) occ=1.000 -0.6753350E-01 ( -1.838eV) occ=1.000 -0.1171758E+00 ( -3.189eV) occ=1.000 -0.5269065E+00 ( -14.338eV) occ=1.000 -0.5511608E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059766E+00 ( 2.884eV) occ=1.000 0.1046790E+00 ( 2.848eV) occ=1.000 0.8331369E-01 ( 2.267eV) occ=1.000 0.8289824E-01 ( 2.256eV) occ=1.000 -0.3923759E-01 ( -1.068eV) occ=1.000 -0.1413646E+00 ( -3.847eV) occ=1.000 -0.5296407E+00 ( -14.412eV) occ=1.000 -0.5727079E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615382E-01 ( 2.616eV) occ=1.000 0.6544447E-01 ( 1.781eV) occ=1.000 0.4549205E-01 ( 1.238eV) occ=1.000 0.2236285E-01 ( 0.609eV) occ=1.000 -0.6407568E-01 ( -1.744eV) occ=1.000 -0.1203403E+00 ( -3.275eV) occ=1.000 -0.5264022E+00 ( -14.324eV) occ=1.000 -0.5515479E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9670730E-01 ( 2.632eV) occ=1.000 0.6581098E-01 ( 1.791eV) occ=1.000 0.4674290E-01 ( 1.272eV) occ=1.000 0.2045192E-01 ( 0.557eV) occ=1.000 -0.6273647E-01 ( -1.707eV) occ=1.000 -0.1210235E+00 ( -3.293eV) occ=1.000 -0.5253150E+00 ( -14.295eV) occ=1.000 -0.5526677E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9391669E-01 ( 2.556eV) occ=1.000 0.6726665E-01 ( 1.830eV) occ=1.000 0.5123852E-01 ( 1.394eV) occ=1.000 0.1788637E-01 ( 0.487eV) occ=1.000 -0.6752479E-01 ( -1.837eV) occ=1.000 -0.1171806E+00 ( -3.189eV) occ=1.000 -0.5269059E+00 ( -14.338eV) occ=1.000 -0.5511617E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5678277E-01 ( 1.545eV) occ=1.000 0.4498201E-01 ( 1.224eV) occ=1.000 0.4273436E-01 ( 1.163eV) occ=1.000 0.2502952E-02 ( 0.068eV) occ=1.000 -0.8838622E-01 ( -2.405eV) occ=1.000 -0.9085386E-01 ( -2.472eV) occ=1.000 -0.5317095E+00 ( -14.469eV) occ=1.000 -0.5334940E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027818E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00005 0.00002 -0.00026) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 0.00000 0.00036 ) 2 O ( 0.00006 -0.00004 -0.00182 ) 3 O ( -0.00003 0.00004 0.00123 ) 4 H ( 0.00007 -0.00012 0.00130 ) 5 H ( -0.00008 0.00013 -0.00052 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.263603E-02 |F|/nion = 0.527206E-03 max|Fatom|= 0.181972E-02 ( 0.094eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00010 0.00010 0.00000 ) ( 0.00006 0.00006 0.00001 ) ( -0.00001 0.00000 -0.00015 ) =================================================== |S| = 0.22165E-03 pressure = 0.281E-05 au = 0.828E-03 Mbar = 0.828E-01 GPa = 0.817E+03 atm dE/da = 0.00006 dE/db = 0.00006 dE/dc = -0.00015 dE/dalpha = -0.00002 dE/dbeta = 0.00003 dE/dgamma = -0.00058 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.897384E+00 main loop : 0.286235E+01 epilogue : 0.385165E+00 total : 0.414490E+01 cputime/step: 0.572469E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.275704E-01 0.551409E-02 dot products : 0.389800E+00 0.779600E-01 geodesic : 0.644636E-02 0.128927E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.304494E-01 0.608988E-02 local pseudopotentials : 0.218487E-02 0.436974E-03 non-local pseudopotentials : 0.342939E-01 0.685878E-02 hartree potentials : 0.423669E-03 0.847338E-04 ion-ion interaction : 0.172920E-01 0.345840E-02 structure factors : 0.137517E-02 0.275035E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.273101E-01 0.546203E-02 queue fft : 0.843777E-01 0.168755E-01 queue fft (serial) : 0.205373E-01 0.410745E-02 queue fft (message passing): 0.622172E-01 0.124434E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:09 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 58 -34.39027818 -1.0D-07 0.01541 0.00487 0.00003 0.00008 695.9 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:09 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.073 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.493 beta= 89.506 gamma= 120.088 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64271004 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:12 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027822E+02 -0.53760E-07 0.47844E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:12 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027822E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065428771E+01 ( -0.25818E+00/electron) hartree energy : 0.1088354597E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633620667E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374717702E+02 ( -0.47494E+01/ion) K.S. kinetic energy : 0.2431193854E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159570745E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960942964E+01 ( -0.24512E+00/electron) K.S. V_Hart energy : 0.2176709194E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093949421E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122515457E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5680141E-01 ( 1.546eV) occ=1.000 0.4499924E-01 ( 1.225eV) occ=1.000 0.4275030E-01 ( 1.163eV) occ=1.000 0.2518393E-02 ( 0.069eV) occ=1.000 -0.8836365E-01 ( -2.405eV) occ=1.000 -0.9084519E-01 ( -2.472eV) occ=1.000 -0.5316809E+00 ( -14.468eV) occ=1.000 -0.5334706E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9617612E-01 ( 2.617eV) occ=1.000 0.6546088E-01 ( 1.781eV) occ=1.000 0.4550809E-01 ( 1.238eV) occ=1.000 0.2236973E-01 ( 0.609eV) occ=1.000 -0.6405813E-01 ( -1.743eV) occ=1.000 -0.1203249E+00 ( -3.274eV) occ=1.000 -0.5263774E+00 ( -14.324eV) occ=1.000 -0.5515220E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9498983E-01 ( 2.585eV) occ=1.000 0.6727243E-01 ( 1.831eV) occ=1.000 0.5145540E-01 ( 1.400eV) occ=1.000 0.1508429E-01 ( 0.410eV) occ=1.000 -0.6525053E-01 ( -1.776eV) occ=1.000 -0.1171713E+00 ( -3.188eV) occ=1.000 -0.5267949E+00 ( -14.335eV) occ=1.000 -0.5514469E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393321E-01 ( 2.556eV) occ=1.000 0.6728162E-01 ( 1.831eV) occ=1.000 0.5125137E-01 ( 1.395eV) occ=1.000 0.1790682E-01 ( 0.487eV) occ=1.000 -0.6751575E-01 ( -1.837eV) occ=1.000 -0.1171624E+00 ( -3.188eV) occ=1.000 -0.5268807E+00 ( -14.337eV) occ=1.000 -0.5511354E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059969E+00 ( 2.884eV) occ=1.000 0.1047039E+00 ( 2.849eV) occ=1.000 0.8333297E-01 ( 2.268eV) occ=1.000 0.8291765E-01 ( 2.256eV) occ=1.000 -0.3921575E-01 ( -1.067eV) occ=1.000 -0.1413547E+00 ( -3.846eV) occ=1.000 -0.5296192E+00 ( -14.412eV) occ=1.000 -0.5726858E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617393E-01 ( 2.617eV) occ=1.000 0.6545978E-01 ( 1.781eV) occ=1.000 0.4550543E-01 ( 1.238eV) occ=1.000 0.2237311E-01 ( 0.609eV) occ=1.000 -0.6405540E-01 ( -1.743eV) occ=1.000 -0.1203265E+00 ( -3.274eV) occ=1.000 -0.5263779E+00 ( -14.324eV) occ=1.000 -0.5515212E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9672875E-01 ( 2.632eV) occ=1.000 0.6583620E-01 ( 1.792eV) occ=1.000 0.4676674E-01 ( 1.273eV) occ=1.000 0.2046618E-01 ( 0.557eV) occ=1.000 -0.6272081E-01 ( -1.707eV) occ=1.000 -0.1210144E+00 ( -3.293eV) occ=1.000 -0.5252905E+00 ( -14.294eV) occ=1.000 -0.5526470E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9393579E-01 ( 2.556eV) occ=1.000 0.6728215E-01 ( 1.831eV) occ=1.000 0.5125139E-01 ( 1.395eV) occ=1.000 0.1790187E-01 ( 0.487eV) occ=1.000 -0.6750896E-01 ( -1.837eV) occ=1.000 -0.1171661E+00 ( -3.188eV) occ=1.000 -0.5268805E+00 ( -14.337eV) occ=1.000 -0.5511359E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5679873E-01 ( 1.546eV) occ=1.000 0.4499832E-01 ( 1.224eV) occ=1.000 0.4274697E-01 ( 1.163eV) occ=1.000 0.2516225E-02 ( 0.068eV) occ=1.000 -0.8836745E-01 ( -2.405eV) occ=1.000 -0.9084167E-01 ( -2.472eV) occ=1.000 -0.5316811E+00 ( -14.468eV) occ=1.000 -0.5334702E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027822E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258737E+01 main loop : 0.242788E+00 epilogue : 0.381731E+00 total : 0.321189E+01 cputime/step: 0.303485E-01 ( 8 evalulations, 3 linesearches) Time spent doing total step FFTs : 0.307645E-01 0.384557E-02 dot products : 0.205189E+00 0.256486E-01 geodesic : 0.179317E-01 0.224146E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.406940E-01 0.508675E-02 local pseudopotentials : 0.121832E-03 0.152290E-04 non-local pseudopotentials : 0.141175E-01 0.176468E-02 hartree potentials : 0.648499E-03 0.810623E-04 ion-ion interaction : 0.180292E-02 0.225365E-03 structure factors : 0.873087E-03 0.109136E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.309677E-01 0.387097E-02 queue fft : 0.135343E+00 0.169179E-01 queue fft (serial) : 0.320223E-01 0.400278E-02 queue fft (message passing): 0.100588E+00 0.125735E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:13 2012 <<< Line search: step= 1.00 grad=-2.4D-07 hess= 2.0D-07 energy= -34.390278 mode=accept new step= 1.00 predicted energy= -34.390278 -------- Step 59 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021112 3.07854957 0.00026210 2 O 8.0000 0.88400709 1.54618806 1.04144804 3 O 8.0000 1.80358432 -0.04924749 3.44726853 4 H 1.0000 0.88737806 1.52926241 1.98524264 5 H 1.0000 1.79106526 -0.03877012 2.50320708 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.039 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.493 beta= 89.506 gamma= 120.088 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:13 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.073 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.493 beta= 89.506 gamma= 120.088 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64271004 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027824E+02 -0.20180E-07 0.35614E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027824E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065427133E+01 ( -0.25818E+00/electron) hartree energy : 0.1088354764E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633620982E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374717702E+02 ( -0.47494E+01/ion) K.S. kinetic energy : 0.2431194921E+02 ( 0.30390E+01/electron) K.S. V_l energy : -0.1159570973E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960948578E+01 ( -0.24512E+00/electron) K.S. V_Hart energy : 0.2176709528E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093949453E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122516972E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5680160E-01 ( 1.546eV) occ=1.000 0.4499952E-01 ( 1.225eV) occ=1.000 0.4275042E-01 ( 1.163eV) occ=1.000 0.2518617E-02 ( 0.069eV) occ=1.000 -0.8836357E-01 ( -2.405eV) occ=1.000 -0.9084518E-01 ( -2.472eV) occ=1.000 -0.5316810E+00 ( -14.468eV) occ=1.000 -0.5334706E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9617637E-01 ( 2.617eV) occ=1.000 0.6546118E-01 ( 1.781eV) occ=1.000 0.4550815E-01 ( 1.238eV) occ=1.000 0.2236999E-01 ( 0.609eV) occ=1.000 -0.6405807E-01 ( -1.743eV) occ=1.000 -0.1203248E+00 ( -3.274eV) occ=1.000 -0.5263774E+00 ( -14.324eV) occ=1.000 -0.5515221E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9499000E-01 ( 2.585eV) occ=1.000 0.6727264E-01 ( 1.831eV) occ=1.000 0.5145564E-01 ( 1.400eV) occ=1.000 0.1508438E-01 ( 0.410eV) occ=1.000 -0.6525026E-01 ( -1.776eV) occ=1.000 -0.1171714E+00 ( -3.188eV) occ=1.000 -0.5267949E+00 ( -14.335eV) occ=1.000 -0.5514470E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393345E-01 ( 2.556eV) occ=1.000 0.6728192E-01 ( 1.831eV) occ=1.000 0.5125158E-01 ( 1.395eV) occ=1.000 0.1790699E-01 ( 0.487eV) occ=1.000 -0.6751584E-01 ( -1.837eV) occ=1.000 -0.1171623E+00 ( -3.188eV) occ=1.000 -0.5268808E+00 ( -14.337eV) occ=1.000 -0.5511355E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059971E+00 ( 2.884eV) occ=1.000 0.1047042E+00 ( 2.849eV) occ=1.000 0.8333332E-01 ( 2.268eV) occ=1.000 0.8291787E-01 ( 2.256eV) occ=1.000 -0.3921579E-01 ( -1.067eV) occ=1.000 -0.1413547E+00 ( -3.846eV) occ=1.000 -0.5296192E+00 ( -14.412eV) occ=1.000 -0.5726859E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617419E-01 ( 2.617eV) occ=1.000 0.6546008E-01 ( 1.781eV) occ=1.000 0.4550548E-01 ( 1.238eV) occ=1.000 0.2237340E-01 ( 0.609eV) occ=1.000 -0.6405535E-01 ( -1.743eV) occ=1.000 -0.1203265E+00 ( -3.274eV) occ=1.000 -0.5263780E+00 ( -14.324eV) occ=1.000 -0.5515213E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9672893E-01 ( 2.632eV) occ=1.000 0.6583641E-01 ( 1.792eV) occ=1.000 0.4676707E-01 ( 1.273eV) occ=1.000 0.2046636E-01 ( 0.557eV) occ=1.000 -0.6272094E-01 ( -1.707eV) occ=1.000 -0.1210143E+00 ( -3.293eV) occ=1.000 -0.5252905E+00 ( -14.294eV) occ=1.000 -0.5526471E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9393603E-01 ( 2.556eV) occ=1.000 0.6728244E-01 ( 1.831eV) occ=1.000 0.5125159E-01 ( 1.395eV) occ=1.000 0.1790206E-01 ( 0.487eV) occ=1.000 -0.6750904E-01 ( -1.837eV) occ=1.000 -0.1171659E+00 ( -3.188eV) occ=1.000 -0.5268805E+00 ( -14.337eV) occ=1.000 -0.5511360E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5679891E-01 ( 1.546eV) occ=1.000 0.4499863E-01 ( 1.224eV) occ=1.000 0.4274707E-01 ( 1.163eV) occ=1.000 0.2516449E-02 ( 0.068eV) occ=1.000 -0.8836736E-01 ( -2.405eV) occ=1.000 -0.9084167E-01 ( -2.472eV) occ=1.000 -0.5316812E+00 ( -14.468eV) occ=1.000 -0.5334703E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027824E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 -0.00020) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00003 0.00029 ) 2 O ( 0.00002 -0.00017 -0.00153 ) 3 O ( -0.00008 0.00012 0.00107 ) 4 H ( 0.00010 -0.00008 0.00115 ) 5 H ( -0.00002 0.00015 -0.00070 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.234080E-02 |F|/nion = 0.468161E-03 max|Fatom|= 0.154095E-02 ( 0.079eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00005 -0.00010 -0.00001 ) ( -0.00008 0.00000 0.00001 ) ( -0.00001 0.00001 -0.00013 ) =================================================== |S| = 0.19647E-03 pressure = -.627E-04 au = -.185E-01 Mbar = -.185E+01 GPa = -.182E+05 atm dE/da = 0.00000 dE/db = 0.00000 dE/dc = -0.00013 dE/dalpha = -0.00008 dE/dbeta = 0.00005 dE/dgamma = 0.00058 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.891549E+00 main loop : 0.285510E+01 epilogue : 0.390704E+00 total : 0.413735E+01 cputime/step: 0.571020E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.278158E-01 0.556316E-02 dot products : 0.388961E+00 0.777923E-01 geodesic : 0.646305E-02 0.129261E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.304792E-01 0.609584E-02 local pseudopotentials : 0.149775E-02 0.299549E-03 non-local pseudopotentials : 0.348639E-01 0.697279E-02 hartree potentials : 0.430106E-03 0.860212E-04 ion-ion interaction : 0.173042E-01 0.346084E-02 structure factors : 0.135634E-02 0.271268E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.274065E-01 0.548129E-02 queue fft : 0.850214E-01 0.170043E-01 queue fft (serial) : 0.199977E-01 0.399955E-02 queue fft (message passing): 0.633864E-01 0.126773E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:17 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 59 -34.39027824 -6.5D-08 0.01297 0.00432 0.00002 0.00008 703.3 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:17 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.074 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.499 beta= 89.501 gamma= 120.076 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274160 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:19 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027854E+02 -0.11481E-07 0.25210E-06 20 -0.3439027855E+02 -0.83991E-08 0.11608E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027855E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065813411E+01 ( -0.25823E+00/electron) hartree energy : 0.1088409401E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633515385E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374621666E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2431156618E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159613802E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960902864E+01 ( -0.24511E+00/electron) K.S. V_Hart energy : 0.2176818802E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093936091E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122187587E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5677826E-01 ( 1.545eV) occ=1.000 0.4498855E-01 ( 1.224eV) occ=1.000 0.4271701E-01 ( 1.162eV) occ=1.000 0.2496361E-02 ( 0.068eV) occ=1.000 -0.8839046E-01 ( -2.405eV) occ=1.000 -0.9085711E-01 ( -2.472eV) occ=1.000 -0.5317097E+00 ( -14.469eV) occ=1.000 -0.5334953E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9615982E-01 ( 2.617eV) occ=1.000 0.6544658E-01 ( 1.781eV) occ=1.000 0.4547711E-01 ( 1.238eV) occ=1.000 0.2234011E-01 ( 0.608eV) occ=1.000 -0.6407285E-01 ( -1.744eV) occ=1.000 -0.1203466E+00 ( -3.275eV) occ=1.000 -0.5264061E+00 ( -14.324eV) occ=1.000 -0.5515469E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9493420E-01 ( 2.583eV) occ=1.000 0.6720713E-01 ( 1.829eV) occ=1.000 0.5143615E-01 ( 1.400eV) occ=1.000 0.1506481E-01 ( 0.410eV) occ=1.000 -0.6525302E-01 ( -1.776eV) occ=1.000 -0.1171863E+00 ( -3.189eV) occ=1.000 -0.5268187E+00 ( -14.336eV) occ=1.000 -0.5514609E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391273E-01 ( 2.556eV) occ=1.000 0.6726652E-01 ( 1.830eV) occ=1.000 0.5122957E-01 ( 1.394eV) occ=1.000 0.1788438E-01 ( 0.487eV) occ=1.000 -0.6755420E-01 ( -1.838eV) occ=1.000 -0.1171727E+00 ( -3.188eV) occ=1.000 -0.5269077E+00 ( -14.338eV) occ=1.000 -0.5511617E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059426E+00 ( 2.883eV) occ=1.000 0.1046870E+00 ( 2.849eV) occ=1.000 0.8331636E-01 ( 2.267eV) occ=1.000 0.8286935E-01 ( 2.255eV) occ=1.000 -0.3924435E-01 ( -1.068eV) occ=1.000 -0.1413636E+00 ( -3.847eV) occ=1.000 -0.5296409E+00 ( -14.412eV) occ=1.000 -0.5727025E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615454E-01 ( 2.617eV) occ=1.000 0.6544458E-01 ( 1.781eV) occ=1.000 0.4547100E-01 ( 1.237eV) occ=1.000 0.2235209E-01 ( 0.608eV) occ=1.000 -0.6406942E-01 ( -1.743eV) occ=1.000 -0.1203510E+00 ( -3.275eV) occ=1.000 -0.5264063E+00 ( -14.324eV) occ=1.000 -0.5515462E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9666941E-01 ( 2.631eV) occ=1.000 0.6577405E-01 ( 1.790eV) occ=1.000 0.4675860E-01 ( 1.272eV) occ=1.000 0.2045615E-01 ( 0.557eV) occ=1.000 -0.6276421E-01 ( -1.708eV) occ=1.000 -0.1210085E+00 ( -3.293eV) occ=1.000 -0.5253109E+00 ( -14.295eV) occ=1.000 -0.5526640E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391800E-01 ( 2.556eV) occ=1.000 0.6726808E-01 ( 1.830eV) occ=1.000 0.5122762E-01 ( 1.394eV) occ=1.000 0.1787444E-01 ( 0.486eV) occ=1.000 -0.6753927E-01 ( -1.838eV) occ=1.000 -0.1171808E+00 ( -3.189eV) occ=1.000 -0.5269059E+00 ( -14.338eV) occ=1.000 -0.5511635E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677537E-01 ( 1.545eV) occ=1.000 0.4498837E-01 ( 1.224eV) occ=1.000 0.4271286E-01 ( 1.162eV) occ=1.000 0.2494239E-02 ( 0.068eV) occ=1.000 -0.8839825E-01 ( -2.405eV) occ=1.000 -0.9084947E-01 ( -2.472eV) occ=1.000 -0.5317110E+00 ( -14.469eV) occ=1.000 -0.5334938E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027855E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260250E+01 main loop : 0.810953E+00 epilogue : 0.391626E+00 total : 0.380508E+01 cputime/step: 0.300353E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.979651E-01 0.362834E-02 dot products : 0.265494E+00 0.983311E-02 geodesic : 0.708423E-01 0.262379E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138601E+00 0.513336E-02 local pseudopotentials : 0.123978E-03 0.459177E-05 non-local pseudopotentials : 0.457671E-01 0.169508E-02 hartree potentials : 0.204492E-02 0.757376E-04 ion-ion interaction : 0.361300E-02 0.133815E-03 structure factors : 0.199389E-02 0.738478E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.941071E-01 0.348545E-02 queue fft : 0.457779E+00 0.169548E-01 queue fft (serial) : 0.109345E+00 0.404983E-02 queue fft (message passing): 0.339447E+00 0.125721E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:21 2012 <<< Line search: step= 1.00 grad=-5.3D-07 hess= 2.3D-07 energy= -34.390279 mode=downhill new step= 1.18 predicted energy= -34.390279 -------- Step 60 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021167 3.07854427 0.00057062 2 O 8.0000 0.88413502 1.54623366 1.04147352 3 O 8.0000 1.80403182 -0.04922101 3.44725260 4 H 1.0000 0.88764688 1.52914540 1.98553984 5 H 1.0000 1.79137446 -0.03853044 2.50340966 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.039 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.500 beta= 89.500 gamma= 120.074 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:21 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.074 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.500 beta= 89.500 gamma= 120.074 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274713 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:23 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027854E+02 -0.26720E-07 0.16349E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:23 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027854E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065995025E+01 ( -0.25825E+00/electron) hartree energy : 0.1088406708E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633466146E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374604834E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2431131710E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159612536E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960881428E+01 ( -0.24511E+00/electron) K.S. V_Hart energy : 0.2176813417E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093929805E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122181352E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5676800E-01 ( 1.545eV) occ=1.000 0.4498004E-01 ( 1.224eV) occ=1.000 0.4270584E-01 ( 1.162eV) occ=1.000 0.2487588E-02 ( 0.068eV) occ=1.000 -0.8840069E-01 ( -2.406eV) occ=1.000 -0.9086512E-01 ( -2.473eV) occ=1.000 -0.5317244E+00 ( -14.469eV) occ=1.000 -0.5335107E+00 ( -14.518eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614808E-01 ( 2.616eV) occ=1.000 0.6543602E-01 ( 1.781eV) occ=1.000 0.4546810E-01 ( 1.237eV) occ=1.000 0.2232998E-01 ( 0.608eV) occ=1.000 -0.6408237E-01 ( -1.744eV) occ=1.000 -0.1203549E+00 ( -3.275eV) occ=1.000 -0.5264214E+00 ( -14.325eV) occ=1.000 -0.5515614E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9492100E-01 ( 2.583eV) occ=1.000 0.6719279E-01 ( 1.828eV) occ=1.000 0.5142356E-01 ( 1.399eV) occ=1.000 0.1505343E-01 ( 0.410eV) occ=1.000 -0.6526168E-01 ( -1.776eV) occ=1.000 -0.1171935E+00 ( -3.189eV) occ=1.000 -0.5268332E+00 ( -14.336eV) occ=1.000 -0.5514733E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390011E-01 ( 2.555eV) occ=1.000 0.6725586E-01 ( 1.830eV) occ=1.000 0.5122070E-01 ( 1.394eV) occ=1.000 0.1787701E-01 ( 0.486eV) occ=1.000 -0.6756724E-01 ( -1.839eV) occ=1.000 -0.1171799E+00 ( -3.189eV) occ=1.000 -0.5269228E+00 ( -14.338eV) occ=1.000 -0.5511763E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059294E+00 ( 2.883eV) occ=1.000 0.1046728E+00 ( 2.848eV) occ=1.000 0.8330280E-01 ( 2.267eV) occ=1.000 0.8285796E-01 ( 2.255eV) occ=1.000 -0.3925652E-01 ( -1.068eV) occ=1.000 -0.1413705E+00 ( -3.847eV) occ=1.000 -0.5296547E+00 ( -14.413eV) occ=1.000 -0.5727150E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614214E-01 ( 2.616eV) occ=1.000 0.6543388E-01 ( 1.781eV) occ=1.000 0.4545966E-01 ( 1.237eV) occ=1.000 0.2234513E-01 ( 0.608eV) occ=1.000 -0.6407801E-01 ( -1.744eV) occ=1.000 -0.1203607E+00 ( -3.275eV) occ=1.000 -0.5264216E+00 ( -14.325eV) occ=1.000 -0.5515607E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9665555E-01 ( 2.630eV) occ=1.000 0.6576027E-01 ( 1.789eV) occ=1.000 0.4674676E-01 ( 1.272eV) occ=1.000 0.2044679E-01 ( 0.556eV) occ=1.000 -0.6277764E-01 ( -1.708eV) occ=1.000 -0.1210136E+00 ( -3.293eV) occ=1.000 -0.5253246E+00 ( -14.295eV) occ=1.000 -0.5526770E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9390597E-01 ( 2.555eV) occ=1.000 0.6725751E-01 ( 1.830eV) occ=1.000 0.5121890E-01 ( 1.394eV) occ=1.000 0.1786450E-01 ( 0.486eV) occ=1.000 -0.6754847E-01 ( -1.838eV) occ=1.000 -0.1171899E+00 ( -3.189eV) occ=1.000 -0.5269205E+00 ( -14.338eV) occ=1.000 -0.5511787E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5676511E-01 ( 1.545eV) occ=1.000 0.4497988E-01 ( 1.224eV) occ=1.000 0.4270160E-01 ( 1.162eV) occ=1.000 0.2485477E-02 ( 0.068eV) occ=1.000 -0.8841046E-01 ( -2.406eV) occ=1.000 -0.9085546E-01 ( -2.472eV) occ=1.000 -0.5317260E+00 ( -14.469eV) occ=1.000 -0.5335089E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439027854E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00007 0.00005 0.00015) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00004 -0.00003 -0.00012 ) 2 O ( 0.00046 -0.00008 -0.00156 ) 3 O ( -0.00041 0.00013 0.00178 ) 4 H ( 0.00003 -0.00011 0.00060 ) 5 H ( -0.00009 0.00006 -0.00124 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.282210E-02 |F|/nion = 0.564420E-03 max|Fatom|= 0.183477E-02 ( 0.094eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00010 0.00010 -0.00003 ) ( 0.00006 0.00005 0.00004 ) ( -0.00005 0.00003 -0.00011 ) =================================================== |S| = 0.21606E-03 pressure = 0.122E-04 au = 0.358E-02 Mbar = 0.358E+00 GPa = 0.353E+04 atm dE/da = 0.00006 dE/db = 0.00005 dE/dc = -0.00011 dE/dalpha = -0.00018 dE/dbeta = 0.00031 dE/dgamma = -0.00060 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258800E+01 main loop : 0.282543E+01 epilogue : 0.384782E+00 total : 0.579821E+01 cputime/step: 0.706358E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.242471E-01 0.606178E-02 dot products : 0.573690E+00 0.143423E+00 geodesic : 0.512981E-02 0.128245E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.254128E-01 0.635320E-02 local pseudopotentials : 0.153089E-02 0.382721E-03 non-local pseudopotentials : 0.332642E-01 0.831604E-02 hartree potentials : 0.376940E-03 0.942349E-04 ion-ion interaction : 0.172729E-01 0.431824E-02 structure factors : 0.130770E-02 0.326925E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.240827E-01 0.602069E-02 queue fft : 0.679647E-01 0.169912E-01 queue fft (serial) : 0.160032E-01 0.400079E-02 queue fft (message passing): 0.505825E-01 0.126456E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:26 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 60 -34.39027854 -3.0D-07 0.01510 0.00514 0.00007 0.00024 712.9 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:26 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.075 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.505 beta= 89.494 gamma= 120.079 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64272804 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:29 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027884E+02 -0.24246E-07 0.16079E-05 20 -0.3439027886E+02 -0.18604E-07 0.31664E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027886E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065661887E+01 ( -0.25821E+00/electron) hartree energy : 0.1088390274E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633503688E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374655479E+02 ( -0.47493E+01/ion) K.S. kinetic energy : 0.2431148103E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159596387E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960818086E+01 ( -0.24510E+00/electron) K.S. V_Hart energy : 0.2176780547E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093934424E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122235506E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5678492E-01 ( 1.545eV) occ=1.000 0.4500318E-01 ( 1.225eV) occ=1.000 0.4271448E-01 ( 1.162eV) occ=1.000 0.2500639E-02 ( 0.068eV) occ=1.000 -0.8838818E-01 ( -2.405eV) occ=1.000 -0.9083921E-01 ( -2.472eV) occ=1.000 -0.5316938E+00 ( -14.468eV) occ=1.000 -0.5334806E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9616234E-01 ( 2.617eV) occ=1.000 0.6544767E-01 ( 1.781eV) occ=1.000 0.4547525E-01 ( 1.237eV) occ=1.000 0.2235802E-01 ( 0.608eV) occ=1.000 -0.6405201E-01 ( -1.743eV) occ=1.000 -0.1203444E+00 ( -3.275eV) occ=1.000 -0.5263942E+00 ( -14.324eV) occ=1.000 -0.5515294E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9494464E-01 ( 2.584eV) occ=1.000 0.6721748E-01 ( 1.829eV) occ=1.000 0.5144360E-01 ( 1.400eV) occ=1.000 0.1506454E-01 ( 0.410eV) occ=1.000 -0.6523135E-01 ( -1.775eV) occ=1.000 -0.1171823E+00 ( -3.189eV) occ=1.000 -0.5268092E+00 ( -14.335eV) occ=1.000 -0.5514449E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392457E-01 ( 2.556eV) occ=1.000 0.6727202E-01 ( 1.831eV) occ=1.000 0.5123253E-01 ( 1.394eV) occ=1.000 0.1788434E-01 ( 0.487eV) occ=1.000 -0.6753000E-01 ( -1.838eV) occ=1.000 -0.1171717E+00 ( -3.188eV) occ=1.000 -0.5268895E+00 ( -14.338eV) occ=1.000 -0.5511496E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059506E+00 ( 2.883eV) occ=1.000 0.1046978E+00 ( 2.849eV) occ=1.000 0.8331882E-01 ( 2.267eV) occ=1.000 0.8287750E-01 ( 2.255eV) occ=1.000 -0.3922626E-01 ( -1.067eV) occ=1.000 -0.1413570E+00 ( -3.847eV) occ=1.000 -0.5296295E+00 ( -14.412eV) occ=1.000 -0.5726893E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616863E-01 ( 2.617eV) occ=1.000 0.6544931E-01 ( 1.781eV) occ=1.000 0.4547975E-01 ( 1.238eV) occ=1.000 0.2234110E-01 ( 0.608eV) occ=1.000 -0.6405349E-01 ( -1.743eV) occ=1.000 -0.1203378E+00 ( -3.275eV) occ=1.000 -0.5263949E+00 ( -14.324eV) occ=1.000 -0.5515285E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9667718E-01 ( 2.631eV) occ=1.000 0.6578660E-01 ( 1.790eV) occ=1.000 0.4677764E-01 ( 1.273eV) occ=1.000 0.2045972E-01 ( 0.557eV) occ=1.000 -0.6276253E-01 ( -1.708eV) occ=1.000 -0.1209999E+00 ( -3.293eV) occ=1.000 -0.5252935E+00 ( -14.294eV) occ=1.000 -0.5526546E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9391912E-01 ( 2.556eV) occ=1.000 0.6727025E-01 ( 1.831eV) occ=1.000 0.5123696E-01 ( 1.394eV) occ=1.000 0.1789624E-01 ( 0.487eV) occ=1.000 -0.6754857E-01 ( -1.838eV) occ=1.000 -0.1171621E+00 ( -3.188eV) occ=1.000 -0.5268930E+00 ( -14.338eV) occ=1.000 -0.5511470E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5678266E-01 ( 1.545eV) occ=1.000 0.4500146E-01 ( 1.225eV) occ=1.000 0.4271215E-01 ( 1.162eV) occ=1.000 0.2498421E-02 ( 0.068eV) occ=1.000 -0.8837935E-01 ( -2.405eV) occ=1.000 -0.9084863E-01 ( -2.472eV) occ=1.000 -0.5316913E+00 ( -14.468eV) occ=1.000 -0.5334828E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027886E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.263660E+01 main loop : 0.783492E+00 epilogue : 0.390617E+00 total : 0.381070E+01 cputime/step: 0.301343E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.946528E-01 0.364049E-02 dot products : 0.275569E+00 0.105988E-01 geodesic : 0.698941E-01 0.268823E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.132770E+00 0.510653E-02 local pseudopotentials : 0.121832E-03 0.468584E-05 non-local pseudopotentials : 0.439734E-01 0.169129E-02 hartree potentials : 0.198126E-02 0.762022E-04 ion-ion interaction : 0.360775E-02 0.138760E-03 structure factors : 0.194907E-02 0.749642E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.904798E-01 0.347999E-02 queue fft : 0.439579E+00 0.169069E-01 queue fft (serial) : 0.104034E+00 0.400129E-02 queue fft (message passing): 0.326962E+00 0.125755E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:30 2012 <<< Line search: step= 1.00 grad=-8.3D-07 hess= 5.1D-07 energy= -34.390279 mode=downhill new step= 0.81 predicted energy= -34.390279 -------- Step 61 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00020904 3.07853885 0.00051237 2 O 8.0000 0.88426866 1.54619667 1.04125971 3 O 8.0000 1.80410243 -0.04963732 3.44717695 4 H 1.0000 0.88775698 1.52889918 1.98534057 5 H 1.0000 1.79142540 -0.03876531 2.50328225 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.039 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.504 beta= 89.495 gamma= 120.078 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:30 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.075 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.504 beta= 89.495 gamma= 120.078 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64273163 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:33 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027880E+02 -0.40865E-07 0.51703E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027880E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065723706E+01 ( -0.25822E+00/electron) hartree energy : 0.1088393339E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633494115E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374645975E+02 ( -0.47493E+01/ion) K.S. kinetic energy : 0.2431145150E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159599510E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960830105E+01 ( -0.24510E+00/electron) K.S. V_Hart energy : 0.2176786679E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093933216E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122224469E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5678247E-01 ( 1.545eV) occ=1.000 0.4499986E-01 ( 1.225eV) occ=1.000 0.4271387E-01 ( 1.162eV) occ=1.000 0.2499319E-02 ( 0.068eV) occ=1.000 -0.8838887E-01 ( -2.405eV) occ=1.000 -0.9084401E-01 ( -2.472eV) occ=1.000 -0.5317023E+00 ( -14.468eV) occ=1.000 -0.5334890E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9616074E-01 ( 2.617eV) occ=1.000 0.6544666E-01 ( 1.781eV) occ=1.000 0.4547555E-01 ( 1.237eV) occ=1.000 0.2235305E-01 ( 0.608eV) occ=1.000 -0.6405735E-01 ( -1.743eV) occ=1.000 -0.1203450E+00 ( -3.275eV) occ=1.000 -0.5264016E+00 ( -14.324eV) occ=1.000 -0.5515384E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9494119E-01 ( 2.584eV) occ=1.000 0.6721421E-01 ( 1.829eV) occ=1.000 0.5144080E-01 ( 1.400eV) occ=1.000 0.1506311E-01 ( 0.410eV) occ=1.000 -0.6523603E-01 ( -1.775eV) occ=1.000 -0.1171837E+00 ( -3.189eV) occ=1.000 -0.5268160E+00 ( -14.336eV) occ=1.000 -0.5514532E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392087E-01 ( 2.556eV) occ=1.000 0.6727042E-01 ( 1.831eV) occ=1.000 0.5123137E-01 ( 1.394eV) occ=1.000 0.1788438E-01 ( 0.487eV) occ=1.000 -0.6753801E-01 ( -1.838eV) occ=1.000 -0.1171715E+00 ( -3.188eV) occ=1.000 -0.5268984E+00 ( -14.338eV) occ=1.000 -0.5511574E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059476E+00 ( 2.883eV) occ=1.000 0.1046941E+00 ( 2.849eV) occ=1.000 0.8331719E-01 ( 2.267eV) occ=1.000 0.8287528E-01 ( 2.255eV) occ=1.000 -0.3923162E-01 ( -1.068eV) occ=1.000 -0.1413588E+00 ( -3.847eV) occ=1.000 -0.5296364E+00 ( -14.412eV) occ=1.000 -0.5726970E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616461E-01 ( 2.617eV) occ=1.000 0.6544776E-01 ( 1.781eV) occ=1.000 0.4547530E-01 ( 1.237eV) occ=1.000 0.2234425E-01 ( 0.608eV) occ=1.000 -0.6405698E-01 ( -1.743eV) occ=1.000 -0.1203418E+00 ( -3.275eV) occ=1.000 -0.5264024E+00 ( -14.324eV) occ=1.000 -0.5515374E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9667418E-01 ( 2.631eV) occ=1.000 0.6578297E-01 ( 1.790eV) occ=1.000 0.4677248E-01 ( 1.273eV) occ=1.000 0.2045869E-01 ( 0.557eV) occ=1.000 -0.6276513E-01 ( -1.708eV) occ=1.000 -0.1210014E+00 ( -3.293eV) occ=1.000 -0.5253017E+00 ( -14.294eV) occ=1.000 -0.5526617E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391765E-01 ( 2.556eV) occ=1.000 0.6726905E-01 ( 1.830eV) occ=1.000 0.5123508E-01 ( 1.394eV) occ=1.000 0.1788999E-01 ( 0.487eV) occ=1.000 -0.6754639E-01 ( -1.838eV) occ=1.000 -0.1171671E+00 ( -3.188eV) occ=1.000 -0.5269004E+00 ( -14.338eV) occ=1.000 -0.5511561E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5678014E-01 ( 1.545eV) occ=1.000 0.4499857E-01 ( 1.224eV) occ=1.000 0.4271096E-01 ( 1.162eV) occ=1.000 0.2497125E-02 ( 0.068eV) occ=1.000 -0.8838512E-01 ( -2.405eV) occ=1.000 -0.9084824E-01 ( -2.472eV) occ=1.000 -0.5317009E+00 ( -14.468eV) occ=1.000 -0.5334902E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027880E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 -0.00007) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 0.00008 ) 2 O ( 0.00034 -0.00020 -0.00160 ) 3 O ( -0.00037 0.00018 0.00148 ) 4 H ( 0.00009 -0.00005 0.00089 ) 5 H ( -0.00004 0.00010 -0.00089 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.258153E-02 |F|/nion = 0.516306E-03 max|Fatom|= 0.164366E-02 ( 0.085eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 -0.00001 -0.00004 ) ( -0.00002 0.00002 0.00006 ) ( -0.00006 0.00005 -0.00010 ) =================================================== |S| = 0.15066E-03 pressure = -.254E-04 au = -.746E-02 Mbar = -.746E+00 GPa = -.736E+04 atm dE/da = 0.00002 dE/db = 0.00002 dE/dc = -0.00010 dE/dalpha = -0.00028 dE/dbeta = 0.00038 dE/dgamma = 0.00008 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.306655E+01 main loop : 0.295298E+01 epilogue : 0.389495E+00 total : 0.640902E+01 cputime/step: 0.369122E+00 ( 8 evalulations, 3 linesearches) Time spent doing total step FFTs : 0.383920E-01 0.479900E-02 dot products : 0.582466E+00 0.728083E-01 geodesic : 0.180974E-01 0.226217E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.457578E-01 0.571972E-02 local pseudopotentials : 0.226569E-02 0.283211E-03 non-local pseudopotentials : 0.395854E-01 0.494817E-02 hartree potentials : 0.689983E-03 0.862479E-04 ion-ion interaction : 0.172858E-01 0.216073E-02 structure factors : 0.151608E-02 0.189510E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.374133E-01 0.467667E-02 queue fft : 0.135747E+00 0.169684E-01 queue fft (serial) : 0.320674E-01 0.400842E-02 queue fft (message passing): 0.100484E+00 0.125605E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:37 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 61 -34.39027880 -2.6D-07 0.01350 0.00472 0.00004 0.00009 723.2 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.139655E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.078 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.526 beta= 89.472 gamma= 120.059 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64277864 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:39 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027703E+02 -0.30509E-06 0.20720E-04 20 -0.3439027768E+02 -0.95137E-07 0.23832E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:40 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027768E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066426607E+01 ( -0.25830E+00/electron) hartree energy : 0.1088517918E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8633339476E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374446148E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2431075412E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1159698408E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1960549954E+01 ( -0.24507E+00/electron) K.S. V_Hart energy : 0.2177035837E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093912907E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121439804E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5673931E-01 ( 1.544eV) occ=1.000 0.4500099E-01 ( 1.225eV) occ=1.000 0.4262175E-01 ( 1.160eV) occ=1.000 0.2443968E-02 ( 0.067eV) occ=1.000 -0.8847244E-01 ( -2.407eV) occ=1.000 -0.9082951E-01 ( -2.472eV) occ=1.000 -0.5317441E+00 ( -14.470eV) occ=1.000 -0.5335149E+00 ( -14.518eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9610507E-01 ( 2.615eV) occ=1.000 0.6539232E-01 ( 1.779eV) occ=1.000 0.4538561E-01 ( 1.235eV) occ=1.000 0.2234495E-01 ( 0.608eV) occ=1.000 -0.6405248E-01 ( -1.743eV) occ=1.000 -0.1204136E+00 ( -3.277eV) occ=1.000 -0.5264546E+00 ( -14.326eV) occ=1.000 -0.5515554E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9483129E-01 ( 2.581eV) occ=1.000 0.6707326E-01 ( 1.825eV) occ=1.000 0.5140454E-01 ( 1.399eV) occ=1.000 0.1501953E-01 ( 0.409eV) occ=1.000 -0.6521513E-01 ( -1.775eV) occ=1.000 -0.1172213E+00 ( -3.190eV) occ=1.000 -0.5268608E+00 ( -14.337eV) occ=1.000 -0.5514531E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390254E-01 ( 2.555eV) occ=1.000 0.6722929E-01 ( 1.829eV) occ=1.000 0.5116863E-01 ( 1.392eV) occ=1.000 0.1779846E-01 ( 0.484eV) occ=1.000 -0.6752864E-01 ( -1.838eV) occ=1.000 -0.1172330E+00 ( -3.190eV) occ=1.000 -0.5269271E+00 ( -14.339eV) occ=1.000 -0.5511960E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058378E+00 ( 2.880eV) occ=1.000 0.1046668E+00 ( 2.848eV) occ=1.000 0.8326215E-01 ( 2.266eV) occ=1.000 0.8276114E-01 ( 2.252eV) occ=1.000 -0.3925597E-01 ( -1.068eV) occ=1.000 -0.1413817E+00 ( -3.847eV) occ=1.000 -0.5296755E+00 ( -14.413eV) occ=1.000 -0.5727055E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615143E-01 ( 2.616eV) occ=1.000 0.6540759E-01 ( 1.780eV) occ=1.000 0.4543880E-01 ( 1.236eV) occ=1.000 0.2221775E-01 ( 0.605eV) occ=1.000 -0.6407193E-01 ( -1.743eV) occ=1.000 -0.1203686E+00 ( -3.275eV) occ=1.000 -0.5264498E+00 ( -14.326eV) occ=1.000 -0.5515605E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9655148E-01 ( 2.627eV) occ=1.000 0.6565293E-01 ( 1.787eV) occ=1.000 0.4678513E-01 ( 1.273eV) occ=1.000 0.2042500E-01 ( 0.556eV) occ=1.000 -0.6285015E-01 ( -1.710eV) occ=1.000 -0.1209928E+00 ( -3.292eV) occ=1.000 -0.5253247E+00 ( -14.295eV) occ=1.000 -0.5526804E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385831E-01 ( 2.554eV) occ=1.000 0.6722145E-01 ( 1.829eV) occ=1.000 0.5119591E-01 ( 1.393eV) occ=1.000 0.1790175E-01 ( 0.487eV) occ=1.000 -0.6768210E-01 ( -1.842eV) occ=1.000 -0.1171572E+00 ( -3.188eV) occ=1.000 -0.5269476E+00 ( -14.339eV) occ=1.000 -0.5511779E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673923E-01 ( 1.544eV) occ=1.000 0.4499170E-01 ( 1.224eV) occ=1.000 0.4262778E-01 ( 1.160eV) occ=1.000 0.2441511E-02 ( 0.066eV) occ=1.000 -0.8840316E-01 ( -2.406eV) occ=1.000 -0.9090087E-01 ( -2.474eV) occ=1.000 -0.5317293E+00 ( -14.469eV) occ=1.000 -0.5335291E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439027768E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260753E+01 main loop : 0.993219E+00 epilogue : 0.388058E+00 total : 0.398881E+01 cputime/step: 0.300975E-01 ( 33 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.119684E+00 0.362679E-02 dot products : 0.312070E+00 0.945667E-02 geodesic : 0.907731E-01 0.275070E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.168568E+00 0.510813E-02 local pseudopotentials : 0.123024E-03 0.372800E-05 non-local pseudopotentials : 0.549619E-01 0.166551E-02 hartree potentials : 0.254321E-02 0.770670E-04 ion-ion interaction : 0.361109E-02 0.109427E-03 structure factors : 0.233006E-02 0.706079E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.114007E+00 0.345475E-02 queue fft : 0.558615E+00 0.169277E-01 queue fft (serial) : 0.132083E+00 0.400251E-02 queue fft (message passing): 0.415437E+00 0.125890E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:41 2012 <<< Line search: step= 1.00 grad=-2.0D-06 hess= 3.1D-06 energy= -34.390278 mode=bracket new step= 0.32 predicted energy= -34.390279 -------- Step 62 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00020421 3.07853487 0.00056614 2 O 8.0000 0.88455423 1.54627869 1.04098754 3 O 8.0000 1.80432195 -0.04998450 3.44710481 4 H 1.0000 0.88801194 1.52867581 1.98517808 5 H 1.0000 1.79165711 -0.03877870 2.50325586 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.040 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.511 beta= 89.488 gamma= 120.072 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:41 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.076 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.511 beta= 89.488 gamma= 120.072 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274664 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:43 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027890E+02 -0.11118E-06 0.97327E-05 20 -0.3439027898E+02 -0.81083E-07 0.11026E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027898E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065971587E+01 ( -0.25825E+00/electron) hartree energy : 0.1088430759E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633445012E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374582127E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2431122579E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159630236E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960733097E+01 ( -0.24509E+00/electron) K.S. V_Hart energy : 0.2176861518E+02 ( 0.27211E+01/electron) K.S. V_xc energy : -0.1093926647E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121986515E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5676637E-01 ( 1.545eV) occ=1.000 0.4499666E-01 ( 1.224eV) occ=1.000 0.4268244E-01 ( 1.161eV) occ=1.000 0.2479116E-02 ( 0.067eV) occ=1.000 -0.8841972E-01 ( -2.406eV) occ=1.000 -0.9084102E-01 ( -2.472eV) occ=1.000 -0.5317130E+00 ( -14.469eV) occ=1.000 -0.5334943E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613977E-01 ( 2.616eV) occ=1.000 0.6542610E-01 ( 1.780eV) occ=1.000 0.4544370E-01 ( 1.237eV) occ=1.000 0.2234860E-01 ( 0.608eV) occ=1.000 -0.6405801E-01 ( -1.743eV) occ=1.000 -0.1203701E+00 ( -3.275eV) occ=1.000 -0.5264164E+00 ( -14.325eV) occ=1.000 -0.5515406E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9490296E-01 ( 2.582eV) occ=1.000 0.6716577E-01 ( 1.828eV) occ=1.000 0.5142612E-01 ( 1.399eV) occ=1.000 0.1504733E-01 ( 0.409eV) occ=1.000 -0.6523230E-01 ( -1.775eV) occ=1.000 -0.1171984E+00 ( -3.189eV) occ=1.000 -0.5268282E+00 ( -14.336eV) occ=1.000 -0.5514499E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391221E-01 ( 2.556eV) occ=1.000 0.6725412E-01 ( 1.830eV) occ=1.000 0.5120824E-01 ( 1.393eV) occ=1.000 0.1785404E-01 ( 0.486eV) occ=1.000 -0.6753627E-01 ( -1.838eV) occ=1.000 -0.1171947E+00 ( -3.189eV) occ=1.000 -0.5269051E+00 ( -14.338eV) occ=1.000 -0.5511667E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059091E+00 ( 2.882eV) occ=1.000 0.1046826E+00 ( 2.849eV) occ=1.000 0.8329630E-01 ( 2.267eV) occ=1.000 0.8283524E-01 ( 2.254eV) occ=1.000 -0.3924179E-01 ( -1.068eV) occ=1.000 -0.1413686E+00 ( -3.847eV) occ=1.000 -0.5296471E+00 ( -14.413eV) occ=1.000 -0.5726966E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615749E-01 ( 2.617eV) occ=1.000 0.6543190E-01 ( 1.781eV) occ=1.000 0.4546271E-01 ( 1.237eV) occ=1.000 0.2229950E-01 ( 0.607eV) occ=1.000 -0.6406493E-01 ( -1.743eV) occ=1.000 -0.1203525E+00 ( -3.275eV) occ=1.000 -0.5264153E+00 ( -14.325eV) occ=1.000 -0.5515417E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9663175E-01 ( 2.630eV) occ=1.000 0.6573809E-01 ( 1.789eV) occ=1.000 0.4677438E-01 ( 1.273eV) occ=1.000 0.2044486E-01 ( 0.556eV) occ=1.000 -0.6279467E-01 ( -1.709eV) occ=1.000 -0.1210015E+00 ( -3.293eV) occ=1.000 -0.5253068E+00 ( -14.294eV) occ=1.000 -0.5526645E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389506E-01 ( 2.555eV) occ=1.000 0.6724972E-01 ( 1.830eV) occ=1.000 0.5121922E-01 ( 1.394eV) occ=1.000 0.1789294E-01 ( 0.487eV) occ=1.000 -0.6759374E-01 ( -1.839eV) occ=1.000 -0.1171667E+00 ( -3.188eV) occ=1.000 -0.5269135E+00 ( -14.338eV) occ=1.000 -0.5511598E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5676467E-01 ( 1.545eV) occ=1.000 0.4499229E-01 ( 1.224eV) occ=1.000 0.4268300E-01 ( 1.161eV) occ=1.000 0.2476838E-02 ( 0.067eV) occ=1.000 -0.8839312E-01 ( -2.405eV) occ=1.000 -0.9086861E-01 ( -2.473eV) occ=1.000 -0.5317072E+00 ( -14.469eV) occ=1.000 -0.5334998E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027898E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 -0.00004) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00003 -0.00002 ) 2 O ( 0.00021 -0.00028 -0.00124 ) 3 O ( -0.00027 0.00024 0.00130 ) 4 H ( 0.00009 -0.00005 0.00069 ) 5 H ( -0.00002 0.00012 -0.00100 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.223781E-02 |F|/nion = 0.447561E-03 max|Fatom|= 0.134887E-02 ( 0.069eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00004 -0.00003 ) ( -0.00004 0.00001 0.00006 ) ( -0.00005 0.00007 -0.00009 ) =================================================== |S| = 0.14890E-03 pressure = -.280E-04 au = -.824E-02 Mbar = -.824E+00 GPa = -.813E+04 atm dE/da = 0.00002 dE/db = 0.00001 dE/dc = -0.00009 dE/dalpha = -0.00039 dE/dbeta = 0.00027 dE/dgamma = 0.00023 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259143E+01 main loop : 0.348035E+01 epilogue : 0.389261E+00 total : 0.646104E+01 cputime/step: 0.133860E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104064E+00 0.400247E-02 dot products : 0.660871E+00 0.254181E-01 geodesic : 0.696299E-01 0.267807E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137156E+00 0.527524E-02 local pseudopotentials : 0.151610E-02 0.583117E-04 non-local pseudopotentials : 0.689769E-01 0.265296E-02 hartree potentials : 0.203228E-02 0.781646E-04 ion-ion interaction : 0.190930E-01 0.734348E-03 structure factors : 0.258610E-02 0.994652E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.974414E-01 0.374774E-02 queue fft : 0.439825E+00 0.169163E-01 queue fft (serial) : 0.104093E+00 0.400358E-02 queue fft (message passing): 0.327072E+00 0.125797E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:47 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 62 -34.39027898 -1.8D-07 0.01100 0.00410 0.00006 0.00013 733.7 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:47 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.138792E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.079 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.536 beta= 89.466 gamma= 120.054 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64279083 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:50 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027822E+02 -0.23079E-06 0.17524E-04 20 -0.3439027862E+02 -0.97900E-07 0.15545E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:51 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027862E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066446406E+01 ( -0.25831E+00/electron) hartree energy : 0.1088513188E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8633214663E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374445415E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2431023912E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1159690527E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1960377265E+01 ( -0.24505E+00/electron) K.S. V_Hart energy : 0.2177026375E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093896848E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121332966E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5672909E-01 ( 1.544eV) occ=1.000 0.4500888E-01 ( 1.225eV) occ=1.000 0.4259603E-01 ( 1.159eV) occ=1.000 0.2433048E-02 ( 0.066eV) occ=1.000 -0.8847401E-01 ( -2.408eV) occ=1.000 -0.9082598E-01 ( -2.472eV) occ=1.000 -0.5317289E+00 ( -14.469eV) occ=1.000 -0.5335041E+00 ( -14.518eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9610604E-01 ( 2.615eV) occ=1.000 0.6538628E-01 ( 1.779eV) occ=1.000 0.4537031E-01 ( 1.235eV) occ=1.000 0.2232548E-01 ( 0.608eV) occ=1.000 -0.6404039E-01 ( -1.743eV) occ=1.000 -0.1204135E+00 ( -3.277eV) occ=1.000 -0.5264483E+00 ( -14.326eV) occ=1.000 -0.5515381E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9480577E-01 ( 2.580eV) occ=1.000 0.6703964E-01 ( 1.824eV) occ=1.000 0.5140066E-01 ( 1.399eV) occ=1.000 0.1500930E-01 ( 0.408eV) occ=1.000 -0.6519427E-01 ( -1.774eV) occ=1.000 -0.1172212E+00 ( -3.190eV) occ=1.000 -0.5268505E+00 ( -14.336eV) occ=1.000 -0.5514324E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389428E-01 ( 2.555eV) occ=1.000 0.6722009E-01 ( 1.829eV) occ=1.000 0.5116328E-01 ( 1.392eV) occ=1.000 0.1779406E-01 ( 0.484eV) occ=1.000 -0.6754015E-01 ( -1.838eV) occ=1.000 -0.1172232E+00 ( -3.190eV) occ=1.000 -0.5269159E+00 ( -14.338eV) occ=1.000 -0.5511831E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058111E+00 ( 2.879eV) occ=1.000 0.1046663E+00 ( 2.848eV) occ=1.000 0.8325326E-01 ( 2.265eV) occ=1.000 0.8273655E-01 ( 2.251eV) occ=1.000 -0.3924992E-01 ( -1.068eV) occ=1.000 -0.1413751E+00 ( -3.847eV) occ=1.000 -0.5296630E+00 ( -14.413eV) occ=1.000 -0.5726900E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614356E-01 ( 2.616eV) occ=1.000 0.6539908E-01 ( 1.780eV) occ=1.000 0.4542706E-01 ( 1.236eV) occ=1.000 0.2221138E-01 ( 0.604eV) occ=1.000 -0.6406153E-01 ( -1.743eV) occ=1.000 -0.1203734E+00 ( -3.276eV) occ=1.000 -0.5264378E+00 ( -14.325eV) occ=1.000 -0.5515482E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9652159E-01 ( 2.627eV) occ=1.000 0.6562298E-01 ( 1.786eV) occ=1.000 0.4679816E-01 ( 1.273eV) occ=1.000 0.2042199E-01 ( 0.556eV) occ=1.000 -0.6286930E-01 ( -1.711eV) occ=1.000 -0.1209763E+00 ( -3.292eV) occ=1.000 -0.5253064E+00 ( -14.294eV) occ=1.000 -0.5526665E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385564E-01 ( 2.554eV) occ=1.000 0.6721745E-01 ( 1.829eV) occ=1.000 0.5118666E-01 ( 1.393eV) occ=1.000 0.1789464E-01 ( 0.487eV) occ=1.000 -0.6768856E-01 ( -1.842eV) occ=1.000 -0.1171553E+00 ( -3.188eV) occ=1.000 -0.5269320E+00 ( -14.339eV) occ=1.000 -0.5511685E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673147E-01 ( 1.544eV) occ=1.000 0.4499959E-01 ( 1.225eV) occ=1.000 0.4260758E-01 ( 1.159eV) occ=1.000 0.2432851E-02 ( 0.066eV) occ=1.000 -0.8840968E-01 ( -2.406eV) occ=1.000 -0.9089154E-01 ( -2.473eV) occ=1.000 -0.5317174E+00 ( -14.469eV) occ=1.000 -0.5335153E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439027862E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259763E+01 main loop : 0.905231E+00 epilogue : 0.387730E+00 total : 0.389059E+01 cputime/step: 0.301744E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.108536E+00 0.361785E-02 dot products : 0.291662E+00 0.972207E-02 geodesic : 0.827925E-01 0.275975E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.153434E+00 0.511448E-02 local pseudopotentials : 0.123024E-03 0.410080E-05 non-local pseudopotentials : 0.504210E-01 0.168070E-02 hartree potentials : 0.232792E-02 0.775973E-04 ion-ion interaction : 0.361204E-02 0.120401E-03 structure factors : 0.218534E-02 0.728447E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.104231E+00 0.347435E-02 queue fft : 0.508251E+00 0.169417E-01 queue fft (serial) : 0.120060E+00 0.400200E-02 queue fft (message passing): 0.378240E+00 0.126080E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:51 2012 <<< Line search: step= 1.00 grad=-1.7D-06 hess= 2.0D-06 energy= -34.390279 mode=bracket new step= 0.41 predicted energy= -34.390279 -------- Step 63 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00019629 3.07853259 0.00057248 2 O 8.0000 0.88481166 1.54630070 1.04061426 3 O 8.0000 1.80458538 -0.05048487 3.44694378 4 H 1.0000 0.88828238 1.52834568 1.98492960 5 H 1.0000 1.79187169 -0.03883140 2.50307981 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.024 -0.041 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.521 beta= 89.479 gamma= 120.064 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:51 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.139240E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.077 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.521 beta= 89.479 gamma= 120.064 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64276475 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:17:54 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027936E+02 -0.72282E-07 0.61060E-05 20 -0.3439027941E+02 -0.49112E-07 0.75080E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:17:54 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027941E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066183320E+01 ( -0.25827E+00/electron) hartree energy : 0.1088462889E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8633348537E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374526005E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2431081009E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159654064E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1960577685E+01 ( -0.24507E+00/electron) K.S. V_Hart energy : 0.2176925778E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093914139E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121724011E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5675109E-01 ( 1.544eV) occ=1.000 0.4500039E-01 ( 1.225eV) occ=1.000 0.4264718E-01 ( 1.160eV) occ=1.000 0.2459106E-02 ( 0.067eV) occ=1.000 -0.8844374E-01 ( -2.407eV) occ=1.000 -0.9083556E-01 ( -2.472eV) occ=1.000 -0.5317201E+00 ( -14.469eV) occ=1.000 -0.5334981E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9612428E-01 ( 2.616eV) occ=1.000 0.6540828E-01 ( 1.780eV) occ=1.000 0.4541239E-01 ( 1.236eV) occ=1.000 0.2233810E-01 ( 0.608eV) occ=1.000 -0.6405195E-01 ( -1.743eV) occ=1.000 -0.1203892E+00 ( -3.276eV) occ=1.000 -0.5264299E+00 ( -14.325eV) occ=1.000 -0.5515397E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9486191E-01 ( 2.581eV) occ=1.000 0.6711292E-01 ( 1.826eV) occ=1.000 0.5141391E-01 ( 1.399eV) occ=1.000 0.1503054E-01 ( 0.409eV) occ=1.000 -0.6521813E-01 ( -1.775eV) occ=1.000 -0.1172089E+00 ( -3.189eV) occ=1.000 -0.5268378E+00 ( -14.336eV) occ=1.000 -0.5514428E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390319E-01 ( 2.555eV) occ=1.000 0.6723863E-01 ( 1.830eV) occ=1.000 0.5118855E-01 ( 1.393eV) occ=1.000 0.1782847E-01 ( 0.485eV) occ=1.000 -0.6753891E-01 ( -1.838eV) occ=1.000 -0.1172077E+00 ( -3.189eV) occ=1.000 -0.5269099E+00 ( -14.338eV) occ=1.000 -0.5511735E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058676E+00 ( 2.881eV) occ=1.000 0.1046741E+00 ( 2.848eV) occ=1.000 0.8327691E-01 ( 2.266eV) occ=1.000 0.8279363E-01 ( 2.253eV) occ=1.000 -0.3924635E-01 ( -1.068eV) occ=1.000 -0.1413725E+00 ( -3.847eV) occ=1.000 -0.5296541E+00 ( -14.413eV) occ=1.000 -0.5726939E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615009E-01 ( 2.616eV) occ=1.000 0.6541693E-01 ( 1.780eV) occ=1.000 0.4544723E-01 ( 1.237eV) occ=1.000 0.2226205E-01 ( 0.606eV) occ=1.000 -0.6406478E-01 ( -1.743eV) occ=1.000 -0.1203623E+00 ( -3.275eV) occ=1.000 -0.5264249E+00 ( -14.325eV) occ=1.000 -0.5515445E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9658535E-01 ( 2.628eV) occ=1.000 0.6568977E-01 ( 1.788eV) occ=1.000 0.4678256E-01 ( 1.273eV) occ=1.000 0.2043399E-01 ( 0.556eV) occ=1.000 -0.6282643E-01 ( -1.710eV) occ=1.000 -0.1209926E+00 ( -3.292eV) occ=1.000 -0.5253070E+00 ( -14.294eV) occ=1.000 -0.5526654E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9387657E-01 ( 2.555eV) occ=1.000 0.6723381E-01 ( 1.830eV) occ=1.000 0.5120442E-01 ( 1.393eV) occ=1.000 0.1789290E-01 ( 0.487eV) occ=1.000 -0.6763395E-01 ( -1.840eV) occ=1.000 -0.1171641E+00 ( -3.188eV) occ=1.000 -0.5269216E+00 ( -14.338eV) occ=1.000 -0.5511634E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674970E-01 ( 1.544eV) occ=1.000 0.4499265E-01 ( 1.224eV) occ=1.000 0.4265127E-01 ( 1.161eV) occ=1.000 0.2456827E-02 ( 0.067eV) occ=1.000 -0.8840125E-01 ( -2.406eV) occ=1.000 -0.9087927E-01 ( -2.473eV) occ=1.000 -0.5317120E+00 ( -14.469eV) occ=1.000 -0.5335059E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439027941E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00002) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00003 -0.00011 ) 2 O ( 0.00016 -0.00031 -0.00111 ) 3 O ( -0.00022 0.00027 0.00130 ) 4 H ( 0.00008 -0.00003 0.00058 ) 5 H ( -0.00001 0.00011 -0.00100 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.213363E-02 |F|/nion = 0.426726E-03 max|Fatom|= 0.134874E-02 ( 0.069eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 -0.00001 -0.00001 ) ( -0.00002 0.00003 0.00005 ) ( -0.00002 0.00006 -0.00007 ) =================================================== |S| = 0.11062E-03 pressure = -.833E-05 au = -.245E-02 Mbar = -.245E+00 GPa = -.242E+04 atm dE/da = 0.00002 dE/db = 0.00003 dE/dc = -0.00007 dE/dalpha = -0.00036 dE/dbeta = 0.00012 dE/dgamma = 0.00004 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257543E+01 main loop : 0.351971E+01 epilogue : 0.387013E+00 total : 0.648215E+01 cputime/step: 0.130360E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.106186E+00 0.393282E-02 dot products : 0.647638E+00 0.239866E-01 geodesic : 0.713332E-01 0.264197E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142593E+00 0.528123E-02 local pseudopotentials : 0.149155E-02 0.552425E-04 non-local pseudopotentials : 0.713522E-01 0.264268E-02 hartree potentials : 0.208116E-02 0.770798E-04 ion-ion interaction : 0.190930E-01 0.707150E-03 structure factors : 0.344178E-02 0.127474E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101289E+00 0.375144E-02 queue fft : 0.458023E+00 0.169638E-01 queue fft (serial) : 0.108749E+00 0.402775E-02 queue fft (message passing): 0.340358E+00 0.126059E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:17:58 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 63 -34.39027941 -4.3D-07 0.01103 0.00391 0.00007 0.00018 744.1 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:17:58 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.139624E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.083 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.560 beta= 89.448 gamma= 120.040 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64281817 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:00 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027733E+02 -0.64250E-06 0.42403E-04 20 -0.3439027889E+02 -0.99196E-07 0.82901E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:01 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027889E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066818552E+01 ( -0.25835E+00/electron) hartree energy : 0.1088569728E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8633021004E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374345495E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430933448E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159732297E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959973560E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2177139456E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093871289E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120810143E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5670139E-01 ( 1.543eV) occ=1.000 0.4502762E-01 ( 1.225eV) occ=1.000 0.4251635E-01 ( 1.157eV) occ=1.000 0.2390572E-02 ( 0.065eV) occ=1.000 -0.8850585E-01 ( -2.408eV) occ=1.000 -0.9082294E-01 ( -2.471eV) occ=1.000 -0.5317255E+00 ( -14.469eV) occ=1.000 -0.5335130E+00 ( -14.518eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9608047E-01 ( 2.615eV) occ=1.000 0.6534601E-01 ( 1.778eV) occ=1.000 0.4531270E-01 ( 1.233eV) occ=1.000 0.2229228E-01 ( 0.607eV) occ=1.000 -0.6402122E-01 ( -1.742eV) occ=1.000 -0.1204439E+00 ( -3.277eV) occ=1.000 -0.5264725E+00 ( -14.326eV) occ=1.000 -0.5515238E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9472846E-01 ( 2.578eV) occ=1.000 0.6693411E-01 ( 1.821eV) occ=1.000 0.5137771E-01 ( 1.398eV) occ=1.000 0.1497518E-01 ( 0.407eV) occ=1.000 -0.6515528E-01 ( -1.773eV) occ=1.000 -0.1172429E+00 ( -3.190eV) occ=1.000 -0.5268653E+00 ( -14.337eV) occ=1.000 -0.5514095E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9387341E-01 ( 2.554eV) occ=1.000 0.6718118E-01 ( 1.828eV) occ=1.000 0.5112699E-01 ( 1.391eV) occ=1.000 0.1775214E-01 ( 0.483eV) occ=1.000 -0.6754810E-01 ( -1.838eV) occ=1.000 -0.1172396E+00 ( -3.190eV) occ=1.000 -0.5269215E+00 ( -14.338eV) occ=1.000 -0.5511857E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057328E+00 ( 2.877eV) occ=1.000 0.1046513E+00 ( 2.848eV) occ=1.000 0.8320691E-01 ( 2.264eV) occ=1.000 0.8264952E-01 ( 2.249eV) occ=1.000 -0.3924448E-01 ( -1.068eV) occ=1.000 -0.1413820E+00 ( -3.847eV) occ=1.000 -0.5296736E+00 ( -14.413eV) occ=1.000 -0.5726761E+00 ( -15.583eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9612462E-01 ( 2.616eV) occ=1.000 0.6536242E-01 ( 1.779eV) occ=1.000 0.4539902E-01 ( 1.235eV) occ=1.000 0.2214299E-01 ( 0.603eV) occ=1.000 -0.6404967E-01 ( -1.743eV) occ=1.000 -0.1203952E+00 ( -3.276eV) occ=1.000 -0.5264488E+00 ( -14.326eV) occ=1.000 -0.5515462E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9643294E-01 ( 2.624eV) occ=1.000 0.6552713E-01 ( 1.783eV) occ=1.000 0.4682395E-01 ( 1.274eV) occ=1.000 0.2039360E-01 ( 0.555eV) occ=1.000 -0.6292640E-01 ( -1.712eV) occ=1.000 -0.1209572E+00 ( -3.291eV) occ=1.000 -0.5253003E+00 ( -14.294eV) occ=1.000 -0.5526614E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9382235E-01 ( 2.553eV) occ=1.000 0.6718208E-01 ( 1.828eV) occ=1.000 0.5115513E-01 ( 1.392eV) occ=1.000 0.1789568E-01 ( 0.487eV) occ=1.000 -0.6775488E-01 ( -1.844eV) occ=1.000 -0.1171544E+00 ( -3.188eV) occ=1.000 -0.5269391E+00 ( -14.339eV) occ=1.000 -0.5511685E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5670396E-01 ( 1.543eV) occ=1.000 0.4501269E-01 ( 1.225eV) occ=1.000 0.4253345E-01 ( 1.157eV) occ=1.000 0.2390475E-02 ( 0.065eV) occ=1.000 -0.8842368E-01 ( -2.406eV) occ=1.000 -0.9090639E-01 ( -2.474eV) occ=1.000 -0.5317127E+00 ( -14.469eV) occ=1.000 -0.5335254E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439027889E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259770E+01 main loop : 0.108392E+01 epilogue : 0.382992E+00 total : 0.406462E+01 cputime/step: 0.301089E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.131849E+00 0.366248E-02 dot products : 0.311640E+00 0.865667E-02 geodesic : 0.102237E+00 0.283991E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.183635E+00 0.510096E-02 local pseudopotentials : 0.123978E-03 0.344382E-05 non-local pseudopotentials : 0.593140E-01 0.164761E-02 hartree potentials : 0.279880E-02 0.777443E-04 ion-ion interaction : 0.360179E-02 0.100050E-03 structure factors : 0.248837E-02 0.691214E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.124536E+00 0.345933E-02 queue fft : 0.607602E+00 0.168778E-01 queue fft (serial) : 0.144037E+00 0.400104E-02 queue fft (message passing): 0.451758E+00 0.125488E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:02 2012 <<< Line search: step= 1.00 grad=-2.3D-06 hess= 2.8D-06 energy= -34.390279 mode=bracket new step= 0.41 predicted energy= -34.390280 -------- Step 64 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00018018 3.07852846 0.00052511 2 O 8.0000 0.88510529 1.54627439 1.03998638 3 O 8.0000 1.80488549 -0.05130593 3.44671302 4 H 1.0000 0.88862848 1.52784952 1.98445954 5 H 1.0000 1.79209901 -0.03896051 2.50277983 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.024 -0.042 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.537 beta= 89.466 gamma= 120.055 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.079 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.537 beta= 89.466 gamma= 120.055 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64278651 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:04 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027946E+02 -0.22213E-06 0.14877E-04 20 -0.3439027981E+02 -0.78108E-07 0.11769E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:05 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027981E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066448788E+01 ( -0.25831E+00/electron) hartree energy : 0.1088506061E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8633215947E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374452294E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2431022558E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1159686921E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1960336013E+01 ( -0.24504E+00/electron) K.S. V_Hart energy : 0.2177012123E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093896848E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121360419E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5672798E-01 ( 1.544eV) occ=1.000 0.4500692E-01 ( 1.225eV) occ=1.000 0.4259399E-01 ( 1.159eV) occ=1.000 0.2429837E-02 ( 0.066eV) occ=1.000 -0.8847127E-01 ( -2.407eV) occ=1.000 -0.9083018E-01 ( -2.472eV) occ=1.000 -0.5317224E+00 ( -14.469eV) occ=1.000 -0.5335006E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9610464E-01 ( 2.615eV) occ=1.000 0.6538135E-01 ( 1.779eV) occ=1.000 0.4537103E-01 ( 1.235eV) occ=1.000 0.2231853E-01 ( 0.607eV) occ=1.000 -0.6404005E-01 ( -1.743eV) occ=1.000 -0.1204125E+00 ( -3.277eV) occ=1.000 -0.5264460E+00 ( -14.325eV) occ=1.000 -0.5515310E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9480699E-01 ( 2.580eV) occ=1.000 0.6703955E-01 ( 1.824eV) occ=1.000 0.5139704E-01 ( 1.399eV) occ=1.000 0.1500683E-01 ( 0.408eV) occ=1.000 -0.6519390E-01 ( -1.774eV) occ=1.000 -0.1172235E+00 ( -3.190eV) occ=1.000 -0.5268478E+00 ( -14.336eV) occ=1.000 -0.5514270E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388925E-01 ( 2.555eV) occ=1.000 0.6721361E-01 ( 1.829eV) occ=1.000 0.5116243E-01 ( 1.392eV) occ=1.000 0.1779681E-01 ( 0.484eV) occ=1.000 -0.6754301E-01 ( -1.838eV) occ=1.000 -0.1172220E+00 ( -3.190eV) occ=1.000 -0.5269133E+00 ( -14.338eV) occ=1.000 -0.5511764E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058120E+00 ( 2.879eV) occ=1.000 0.1046627E+00 ( 2.848eV) occ=1.000 0.8324636E-01 ( 2.265eV) occ=1.000 0.8273453E-01 ( 2.251eV) occ=1.000 -0.3924595E-01 ( -1.068eV) occ=1.000 -0.1413775E+00 ( -3.847eV) occ=1.000 -0.5296609E+00 ( -14.413eV) occ=1.000 -0.5726845E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613786E-01 ( 2.616eV) occ=1.000 0.6539313E-01 ( 1.779eV) occ=1.000 0.4542734E-01 ( 1.236eV) occ=1.000 0.2221222E-01 ( 0.604eV) occ=1.000 -0.6405925E-01 ( -1.743eV) occ=1.000 -0.1203766E+00 ( -3.276eV) occ=1.000 -0.5264333E+00 ( -14.325eV) occ=1.000 -0.5515431E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9652265E-01 ( 2.627eV) occ=1.000 0.6562302E-01 ( 1.786eV) occ=1.000 0.4679743E-01 ( 1.273eV) occ=1.000 0.2041574E-01 ( 0.556eV) occ=1.000 -0.6286745E-01 ( -1.711eV) occ=1.000 -0.1209795E+00 ( -3.292eV) occ=1.000 -0.5253030E+00 ( -14.294eV) occ=1.000 -0.5526616E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385370E-01 ( 2.554eV) occ=1.000 0.6721281E-01 ( 1.829eV) occ=1.000 0.5118305E-01 ( 1.393eV) occ=1.000 0.1789390E-01 ( 0.487eV) occ=1.000 -0.6768378E-01 ( -1.842eV) occ=1.000 -0.1171602E+00 ( -3.188eV) occ=1.000 -0.5269273E+00 ( -14.339eV) occ=1.000 -0.5511633E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672978E-01 ( 1.544eV) occ=1.000 0.4499696E-01 ( 1.224eV) occ=1.000 0.4260404E-01 ( 1.159eV) occ=1.000 0.2427665E-02 ( 0.066eV) occ=1.000 -0.8841184E-01 ( -2.406eV) occ=1.000 -0.9089071E-01 ( -2.473eV) occ=1.000 -0.5317124E+00 ( -14.469eV) occ=1.000 -0.5335101E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439027981E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 -0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00003 -0.00021 ) 2 O ( 0.00014 -0.00032 -0.00088 ) 3 O ( -0.00019 0.00027 0.00122 ) 4 H ( 0.00007 0.00000 0.00050 ) 5 H ( 0.00001 0.00009 -0.00092 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.191045E-02 |F|/nion = 0.382090E-03 max|Fatom|= 0.126661E-02 ( 0.065eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00004 0.00004 0.00000 ) ( 0.00002 0.00004 0.00002 ) ( 0.00001 0.00004 -0.00003 ) =================================================== |S| = 0.88785E-04 pressure = 0.169E-04 au = 0.497E-02 Mbar = 0.497E+00 GPa = 0.490E+04 atm dE/da = 0.00002 dE/db = 0.00004 dE/dc = -0.00003 dE/dalpha = -0.00021 dE/dbeta = -0.00004 dE/dgamma = -0.00022 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.256911E+01 main loop : 0.371320E+01 epilogue : 0.389663E+00 total : 0.667198E+01 cputime/step: 0.123773E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.117689E+00 0.392295E-02 dot products : 0.668858E+00 0.222953E-01 geodesic : 0.828569E-01 0.276190E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.157296E+00 0.524321E-02 local pseudopotentials : 0.153613E-02 0.512044E-04 non-local pseudopotentials : 0.752783E-01 0.250928E-02 hartree potentials : 0.235772E-02 0.785907E-04 ion-ion interaction : 0.190740E-01 0.635799E-03 structure factors : 0.280759E-02 0.935862E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.111163E+00 0.370542E-02 queue fft : 0.506898E+00 0.168966E-01 queue fft (serial) : 0.120683E+00 0.402278E-02 queue fft (message passing): 0.376366E+00 0.125455E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:08 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 64 -34.39027981 -4.0D-07 0.01034 0.00349 0.00011 0.00028 754.9 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:08 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.047 -0.085 8.481 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.572 beta= 89.442 gamma= 120.040 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64280895 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027946E+02 -0.45548E-06 0.30738E-04 20 -0.3439028046E+02 -0.96552E-07 0.50666E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:12 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028046E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066609348E+01 ( -0.25833E+00/electron) hartree energy : 0.1088541681E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632934509E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374391881E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430890737E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159703167E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959750176E+01 ( -0.24497E+00/electron) K.S. V_Hart energy : 0.2177083363E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093859903E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120802018E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5670677E-01 ( 1.543eV) occ=1.000 0.4504855E-01 ( 1.226eV) occ=1.000 0.4250500E-01 ( 1.157eV) occ=1.000 0.2389507E-02 ( 0.065eV) occ=1.000 -0.8849493E-01 ( -2.408eV) occ=1.000 -0.9080345E-01 ( -2.471eV) occ=1.000 -0.5316866E+00 ( -14.468eV) occ=1.000 -0.5334899E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9608763E-01 ( 2.615eV) occ=1.000 0.6534424E-01 ( 1.778eV) occ=1.000 0.4530670E-01 ( 1.233eV) occ=1.000 0.2229809E-01 ( 0.607eV) occ=1.000 -0.6399336E-01 ( -1.741eV) occ=1.000 -0.1204327E+00 ( -3.277eV) occ=1.000 -0.5264520E+00 ( -14.326eV) occ=1.000 -0.5514856E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9472864E-01 ( 2.578eV) occ=1.000 0.6692836E-01 ( 1.821eV) occ=1.000 0.5138620E-01 ( 1.398eV) occ=1.000 0.1497579E-01 ( 0.408eV) occ=1.000 -0.6512488E-01 ( -1.772eV) occ=1.000 -0.1172309E+00 ( -3.190eV) occ=1.000 -0.5268416E+00 ( -14.336eV) occ=1.000 -0.5513750E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388240E-01 ( 2.555eV) occ=1.000 0.6717980E-01 ( 1.828eV) occ=1.000 0.5112975E-01 ( 1.391eV) occ=1.000 0.1774950E-01 ( 0.483eV) occ=1.000 -0.6751888E-01 ( -1.837eV) occ=1.000 -0.1172293E+00 ( -3.190eV) occ=1.000 -0.5268909E+00 ( -14.338eV) occ=1.000 -0.5511570E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057311E+00 ( 2.877eV) occ=1.000 0.1046637E+00 ( 2.848eV) occ=1.000 0.8320473E-01 ( 2.264eV) occ=1.000 0.8264468E-01 ( 2.249eV) occ=1.000 -0.3921372E-01 ( -1.067eV) occ=1.000 -0.1413686E+00 ( -3.847eV) occ=1.000 -0.5296482E+00 ( -14.413eV) occ=1.000 -0.5726467E+00 ( -15.583eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9613372E-01 ( 2.616eV) occ=1.000 0.6536241E-01 ( 1.779eV) occ=1.000 0.4541203E-01 ( 1.236eV) occ=1.000 0.2213015E-01 ( 0.602eV) occ=1.000 -0.6402556E-01 ( -1.742eV) occ=1.000 -0.1203808E+00 ( -3.276eV) occ=1.000 -0.5264189E+00 ( -14.325eV) occ=1.000 -0.5515169E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9642820E-01 ( 2.624eV) occ=1.000 0.6552478E-01 ( 1.783eV) occ=1.000 0.4684895E-01 ( 1.275eV) occ=1.000 0.2039559E-01 ( 0.555eV) occ=1.000 -0.6292291E-01 ( -1.712eV) occ=1.000 -0.1209411E+00 ( -3.291eV) occ=1.000 -0.5252658E+00 ( -14.293eV) occ=1.000 -0.5526360E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9382513E-01 ( 2.553eV) occ=1.000 0.6718382E-01 ( 1.828eV) occ=1.000 0.5115996E-01 ( 1.392eV) occ=1.000 0.1791763E-01 ( 0.488eV) occ=1.000 -0.6775836E-01 ( -1.844eV) occ=1.000 -0.1171363E+00 ( -3.187eV) occ=1.000 -0.5269083E+00 ( -14.338eV) occ=1.000 -0.5511390E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5670927E-01 ( 1.543eV) occ=1.000 0.4502912E-01 ( 1.225eV) occ=1.000 0.4252655E-01 ( 1.157eV) occ=1.000 0.2389491E-02 ( 0.065eV) occ=1.000 -0.8840344E-01 ( -2.406eV) occ=1.000 -0.9089614E-01 ( -2.473eV) occ=1.000 -0.5316738E+00 ( -14.468eV) occ=1.000 -0.5335023E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439028046E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260105E+01 main loop : 0.103051E+01 epilogue : 0.389599E+00 total : 0.402116E+01 cputime/step: 0.303091E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.123325E+00 0.362720E-02 dot products : 0.310928E+00 0.914494E-02 geodesic : 0.988037E-01 0.290599E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.174027E+00 0.511843E-02 local pseudopotentials : 0.123024E-03 0.361835E-05 non-local pseudopotentials : 0.565383E-01 0.166289E-02 hartree potentials : 0.261950E-02 0.770443E-04 ion-ion interaction : 0.359988E-02 0.105879E-03 structure factors : 0.239133E-02 0.703333E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.117143E+00 0.344539E-02 queue fft : 0.574563E+00 0.168989E-01 queue fft (serial) : 0.136015E+00 0.400044E-02 queue fft (message passing): 0.427335E+00 0.125687E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:12 2012 <<< Line search: step= 1.00 grad=-1.5D-06 hess= 8.9D-07 energy= -34.390280 mode=downhill new step= 0.87 predicted energy= -34.390280 -------- Step 65 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00014662 3.07851820 0.00033909 2 O 8.0000 0.88554084 1.54609778 1.03885195 3 O 8.0000 1.80515105 -0.05307058 3.44632915 4 H 1.0000 0.88912870 1.52692073 1.98357703 5 H 1.0000 1.79233460 -0.03940998 2.50213812 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.025 -0.044 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.567 beta= 89.445 gamma= 120.042 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:12 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.084 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.567 beta= 89.445 gamma= 120.042 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64280594 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:15 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439028069E+02 -0.73940E-08 0.55318E-06 20 -0.3439028070E+02 -0.56417E-08 0.42681E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028070E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066596250E+01 ( -0.25832E+00/electron) hartree energy : 0.1088536184E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632971814E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374399923E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430908611E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159701035E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959826336E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2177072369E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093864844E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120881890E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5670856E-01 ( 1.543eV) occ=1.000 0.4504122E-01 ( 1.226eV) occ=1.000 0.4251629E-01 ( 1.157eV) occ=1.000 0.2393626E-02 ( 0.065eV) occ=1.000 -0.8849323E-01 ( -2.408eV) occ=1.000 -0.9080749E-01 ( -2.471eV) occ=1.000 -0.5316909E+00 ( -14.468eV) occ=1.000 -0.5334892E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9608848E-01 ( 2.615eV) occ=1.000 0.6534771E-01 ( 1.778eV) occ=1.000 0.4531441E-01 ( 1.233eV) occ=1.000 0.2229967E-01 ( 0.607eV) occ=1.000 -0.6400036E-01 ( -1.742eV) occ=1.000 -0.1204310E+00 ( -3.277eV) occ=1.000 -0.5264502E+00 ( -14.326eV) occ=1.000 -0.5514901E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9473817E-01 ( 2.578eV) occ=1.000 0.6694209E-01 ( 1.822eV) occ=1.000 0.5138607E-01 ( 1.398eV) occ=1.000 0.1497894E-01 ( 0.408eV) occ=1.000 -0.6513529E-01 ( -1.772eV) occ=1.000 -0.1172308E+00 ( -3.190eV) occ=1.000 -0.5268415E+00 ( -14.336eV) occ=1.000 -0.5513803E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388191E-01 ( 2.555eV) occ=1.000 0.6718275E-01 ( 1.828eV) occ=1.000 0.5113295E-01 ( 1.391eV) occ=1.000 0.1775495E-01 ( 0.483eV) occ=1.000 -0.6752270E-01 ( -1.837eV) occ=1.000 -0.1172295E+00 ( -3.190eV) occ=1.000 -0.5268929E+00 ( -14.338eV) occ=1.000 -0.5511580E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057409E+00 ( 2.877eV) occ=1.000 0.1046620E+00 ( 2.848eV) occ=1.000 0.8320853E-01 ( 2.264eV) occ=1.000 0.8265557E-01 ( 2.249eV) occ=1.000 -0.3921861E-01 ( -1.067eV) occ=1.000 -0.1413708E+00 ( -3.847eV) occ=1.000 -0.5296491E+00 ( -14.413eV) occ=1.000 -0.5726502E+00 ( -15.583eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613282E-01 ( 2.616eV) occ=1.000 0.6536501E-01 ( 1.779eV) occ=1.000 0.4541353E-01 ( 1.236eV) occ=1.000 0.2213963E-01 ( 0.602eV) occ=1.000 -0.6403082E-01 ( -1.742eV) occ=1.000 -0.1203812E+00 ( -3.276eV) occ=1.000 -0.5264199E+00 ( -14.325eV) occ=1.000 -0.5515188E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9643973E-01 ( 2.624eV) occ=1.000 0.6553681E-01 ( 1.783eV) occ=1.000 0.4684071E-01 ( 1.275eV) occ=1.000 0.2039656E-01 ( 0.555eV) occ=1.000 -0.6291648E-01 ( -1.712eV) occ=1.000 -0.1209475E+00 ( -3.291eV) occ=1.000 -0.5252698E+00 ( -14.293eV) occ=1.000 -0.5526379E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9382757E-01 ( 2.553eV) occ=1.000 0.6718616E-01 ( 1.828eV) occ=1.000 0.5116165E-01 ( 1.392eV) occ=1.000 0.1791392E-01 ( 0.487eV) occ=1.000 -0.6774922E-01 ( -1.844eV) occ=1.000 -0.1171406E+00 ( -3.188eV) occ=1.000 -0.5269099E+00 ( -14.338eV) occ=1.000 -0.5511407E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671096E-01 ( 1.543eV) occ=1.000 0.4502308E-01 ( 1.225eV) occ=1.000 0.4253658E-01 ( 1.157eV) occ=1.000 0.2393593E-02 ( 0.065eV) occ=1.000 -0.8840572E-01 ( -2.406eV) occ=1.000 -0.9089617E-01 ( -2.473eV) occ=1.000 -0.5316784E+00 ( -14.468eV) occ=1.000 -0.5335012E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439028070E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 0.00006) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 -0.00045 ) 2 O ( 0.00007 -0.00036 -0.00041 ) 3 O ( -0.00010 0.00034 0.00112 ) 4 H ( 0.00006 0.00004 0.00023 ) 5 H ( 0.00002 0.00003 -0.00069 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.155816E-02 |F|/nion = 0.311633E-03 max|Fatom|= 0.117254E-02 ( 0.060eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00005 0.00007 0.00003 ) ( 0.00006 0.00006 -0.00002 ) ( 0.00005 0.00000 0.00004 ) =================================================== |S| = 0.13752E-03 pressure = 0.488E-04 au = 0.144E-01 Mbar = 0.144E+01 GPa = 0.142E+05 atm dE/da = 0.00001 dE/db = 0.00006 dE/dc = 0.00004 dE/dalpha = 0.00002 dE/dbeta = -0.00026 dE/dgamma = -0.00043 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260992E+01 main loop : 0.349221E+01 epilogue : 0.390835E+00 total : 0.649297E+01 cputime/step: 0.134316E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104068E+00 0.400261E-02 dot products : 0.645430E+00 0.248242E-01 geodesic : 0.700710E-01 0.269504E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137493E+00 0.528821E-02 local pseudopotentials : 0.230312E-02 0.885817E-04 non-local pseudopotentials : 0.688336E-01 0.264745E-02 hartree potentials : 0.205326E-02 0.789715E-04 ion-ion interaction : 0.190883E-01 0.734164E-03 structure factors : 0.261304E-02 0.100502E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.988299E-01 0.380115E-02 queue fft : 0.441075E+00 0.169644E-01 queue fft (serial) : 0.104084E+00 0.400323E-02 queue fft (message passing): 0.328334E+00 0.126282E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:19 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 65 -34.39028070 -8.9D-07 0.00944 0.00282 0.00019 0.00052 765.4 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:19 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.085 8.481 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.574 beta= 89.445 gamma= 120.048 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64277982 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439028109E+02 -0.21613E-07 0.12269E-05 20 -0.3439028111E+02 -0.17272E-07 0.34294E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:22 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028111E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066182077E+01 ( -0.25827E+00/electron) hartree energy : 0.1088489312E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632962423E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374487705E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430894736E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159657702E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959659361E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2176978624E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093863356E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121020856E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5672846E-01 ( 1.544eV) occ=1.000 0.4506431E-01 ( 1.226eV) occ=1.000 0.4253134E-01 ( 1.157eV) occ=1.000 0.2407009E-02 ( 0.065eV) occ=1.000 -0.8845888E-01 ( -2.407eV) occ=1.000 -0.9078854E-01 ( -2.471eV) occ=1.000 -0.5316418E+00 ( -14.467eV) occ=1.000 -0.5334611E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611196E-01 ( 2.615eV) occ=1.000 0.6535893E-01 ( 1.779eV) occ=1.000 0.4533190E-01 ( 1.234eV) occ=1.000 0.2231040E-01 ( 0.607eV) occ=1.000 -0.6396737E-01 ( -1.741eV) occ=1.000 -0.1204014E+00 ( -3.276eV) occ=1.000 -0.5264207E+00 ( -14.325eV) occ=1.000 -0.5514453E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9477107E-01 ( 2.579eV) occ=1.000 0.6697591E-01 ( 1.823eV) occ=1.000 0.5140567E-01 ( 1.399eV) occ=1.000 0.1499331E-01 ( 0.408eV) occ=1.000 -0.6510283E-01 ( -1.772eV) occ=1.000 -0.1172116E+00 ( -3.190eV) occ=1.000 -0.5268098E+00 ( -14.335eV) occ=1.000 -0.5513459E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389810E-01 ( 2.555eV) occ=1.000 0.6719070E-01 ( 1.828eV) occ=1.000 0.5115377E-01 ( 1.392eV) occ=1.000 0.1777588E-01 ( 0.484eV) occ=1.000 -0.6748859E-01 ( -1.836eV) occ=1.000 -0.1172019E+00 ( -3.189eV) occ=1.000 -0.5268579E+00 ( -14.337eV) occ=1.000 -0.5511189E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057716E+00 ( 2.878eV) occ=1.000 0.1046842E+00 ( 2.849eV) occ=1.000 0.8321921E-01 ( 2.265eV) occ=1.000 0.8268086E-01 ( 2.250eV) occ=1.000 -0.3917289E-01 ( -1.066eV) occ=1.000 -0.1413523E+00 ( -3.846eV) occ=1.000 -0.5296178E+00 ( -14.412eV) occ=1.000 -0.5726183E+00 ( -15.582eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614704E-01 ( 2.616eV) occ=1.000 0.6537498E-01 ( 1.779eV) occ=1.000 0.4544207E-01 ( 1.237eV) occ=1.000 0.2215780E-01 ( 0.603eV) occ=1.000 -0.6399555E-01 ( -1.741eV) occ=1.000 -0.1203601E+00 ( -3.275eV) occ=1.000 -0.5263786E+00 ( -14.324eV) occ=1.000 -0.5514849E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9647188E-01 ( 2.625eV) occ=1.000 0.6557121E-01 ( 1.784eV) occ=1.000 0.4686925E-01 ( 1.275eV) occ=1.000 0.2040621E-01 ( 0.555eV) occ=1.000 -0.6288473E-01 ( -1.711eV) occ=1.000 -0.1209323E+00 ( -3.291eV) occ=1.000 -0.5252326E+00 ( -14.292eV) occ=1.000 -0.5526080E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384701E-01 ( 2.554eV) occ=1.000 0.6720076E-01 ( 1.829eV) occ=1.000 0.5117819E-01 ( 1.393eV) occ=1.000 0.1794199E-01 ( 0.488eV) occ=1.000 -0.6771871E-01 ( -1.843eV) occ=1.000 -0.1171227E+00 ( -3.187eV) occ=1.000 -0.5268692E+00 ( -14.337eV) occ=1.000 -0.5511051E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672990E-01 ( 1.544eV) occ=1.000 0.4504126E-01 ( 1.226eV) occ=1.000 0.4255629E-01 ( 1.158eV) occ=1.000 0.2407163E-02 ( 0.066eV) occ=1.000 -0.8837644E-01 ( -2.405eV) occ=1.000 -0.9087150E-01 ( -2.473eV) occ=1.000 -0.5316333E+00 ( -14.467eV) occ=1.000 -0.5334692E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439028111E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259254E+01 main loop : 0.784188E+00 epilogue : 0.385523E+00 total : 0.376225E+01 cputime/step: 0.301611E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.945274E-01 0.363567E-02 dot products : 0.267012E+00 0.102697E-01 geodesic : 0.700452E-01 0.269405E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133090E+00 0.511884E-02 local pseudopotentials : 0.122070E-03 0.469501E-05 non-local pseudopotentials : 0.439939E-01 0.169207E-02 hartree potentials : 0.200582E-02 0.771468E-04 ion-ion interaction : 0.360394E-02 0.138613E-03 structure factors : 0.196290E-02 0.754960E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.926194E-01 0.356228E-02 queue fft : 0.440532E+00 0.169435E-01 queue fft (serial) : 0.104014E+00 0.400055E-02 queue fft (message passing): 0.327861E+00 0.126100E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:23 2012 <<< Line search: step= 1.00 grad=-6.1D-07 hess= 2.0D-07 energy= -34.390281 mode=downhill new step= 1.52 predicted energy= -34.390281 -------- Step 66 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00012345 3.07850574 0.00000726 2 O 8.0000 0.88527948 1.54572528 1.03842447 3 O 8.0000 1.80442565 -0.05414755 3.44636850 4 H 1.0000 0.88887569 1.52654985 1.98308228 5 H 1.0000 1.79177211 -0.04001152 2.50180553 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.024 -0.045 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.578 beta= 89.446 gamma= 120.052 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:23 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.086 8.481 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.578 beta= 89.446 gamma= 120.052 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64276630 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:25 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439028129E+02 -0.14043E-07 0.32861E-06 20 -0.3439028130E+02 -0.11135E-07 0.23122E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:26 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028130E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065993298E+01 ( -0.25825E+00/electron) hartree energy : 0.1088462317E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632952396E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374533093E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430885322E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159634063E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959568142E+01 ( -0.24495E+00/electron) K.S. V_Hart energy : 0.2176924635E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093861851E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121106332E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673722E-01 ( 1.544eV) occ=1.000 0.4507470E-01 ( 1.227eV) occ=1.000 0.4253730E-01 ( 1.158eV) occ=1.000 0.2412604E-02 ( 0.066eV) occ=1.000 -0.8844268E-01 ( -2.407eV) occ=1.000 -0.9078065E-01 ( -2.470eV) occ=1.000 -0.5316169E+00 ( -14.466eV) occ=1.000 -0.5334487E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9612215E-01 ( 2.616eV) occ=1.000 0.6536283E-01 ( 1.779eV) occ=1.000 0.4533933E-01 ( 1.234eV) occ=1.000 0.2231448E-01 ( 0.607eV) occ=1.000 -0.6395204E-01 ( -1.740eV) occ=1.000 -0.1203877E+00 ( -3.276eV) occ=1.000 -0.5264068E+00 ( -14.324eV) occ=1.000 -0.5514233E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9478640E-01 ( 2.579eV) occ=1.000 0.6699173E-01 ( 1.823eV) occ=1.000 0.5141399E-01 ( 1.399eV) occ=1.000 0.1499928E-01 ( 0.408eV) occ=1.000 -0.6508776E-01 ( -1.771eV) occ=1.000 -0.1172034E+00 ( -3.189eV) occ=1.000 -0.5267948E+00 ( -14.335eV) occ=1.000 -0.5513294E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390460E-01 ( 2.555eV) occ=1.000 0.6719297E-01 ( 1.828eV) occ=1.000 0.5116278E-01 ( 1.392eV) occ=1.000 0.1778526E-01 ( 0.484eV) occ=1.000 -0.6747266E-01 ( -1.836eV) occ=1.000 -0.1171893E+00 ( -3.189eV) occ=1.000 -0.5268411E+00 ( -14.336eV) occ=1.000 -0.5510999E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057857E+00 ( 2.879eV) occ=1.000 0.1046936E+00 ( 2.849eV) occ=1.000 0.8322268E-01 ( 2.265eV) occ=1.000 0.8269215E-01 ( 2.250eV) occ=1.000 -0.3915116E-01 ( -1.065eV) occ=1.000 -0.1413442E+00 ( -3.846eV) occ=1.000 -0.5296030E+00 ( -14.411eV) occ=1.000 -0.5726029E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615250E-01 ( 2.616eV) occ=1.000 0.6537832E-01 ( 1.779eV) occ=1.000 0.4545532E-01 ( 1.237eV) occ=1.000 0.2216556E-01 ( 0.603eV) occ=1.000 -0.6397910E-01 ( -1.741eV) occ=1.000 -0.1203508E+00 ( -3.275eV) occ=1.000 -0.5263585E+00 ( -14.323eV) occ=1.000 -0.5514686E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9648678E-01 ( 2.626eV) occ=1.000 0.6558737E-01 ( 1.785eV) occ=1.000 0.4688246E-01 ( 1.276eV) occ=1.000 0.2040953E-01 ( 0.555eV) occ=1.000 -0.6287014E-01 ( -1.711eV) occ=1.000 -0.1209260E+00 ( -3.291eV) occ=1.000 -0.5252147E+00 ( -14.292eV) occ=1.000 -0.5525939E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385512E-01 ( 2.554eV) occ=1.000 0.6720640E-01 ( 1.829eV) occ=1.000 0.5118506E-01 ( 1.393eV) occ=1.000 0.1795521E-01 ( 0.489eV) occ=1.000 -0.6770478E-01 ( -1.842eV) occ=1.000 -0.1171151E+00 ( -3.187eV) occ=1.000 -0.5268495E+00 ( -14.336eV) occ=1.000 -0.5510880E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673816E-01 ( 1.544eV) occ=1.000 0.4504908E-01 ( 1.226eV) occ=1.000 0.4256469E-01 ( 1.158eV) occ=1.000 0.2412856E-02 ( 0.066eV) occ=1.000 -0.8836281E-01 ( -2.404eV) occ=1.000 -0.9086071E-01 ( -2.472eV) occ=1.000 -0.5316105E+00 ( -14.466eV) occ=1.000 -0.5334547E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439028130E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 -0.00004) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 -0.00032 ) 2 O ( 0.00010 -0.00032 -0.00045 ) 3 O ( -0.00014 0.00030 0.00092 ) 4 H ( 0.00007 0.00005 0.00041 ) 5 H ( 0.00002 0.00002 -0.00024 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.127236E-02 |F|/nion = 0.254472E-03 max|Fatom|= 0.982386E-03 ( 0.051eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 0.00003 0.00002 ) ( 0.00003 0.00002 -0.00003 ) ( 0.00004 -0.00003 0.00007 ) =================================================== |S| = 0.10500E-03 pressure = 0.302E-04 au = 0.887E-02 Mbar = 0.887E+00 GPa = 0.875E+04 atm dE/da = -0.00002 dE/db = 0.00002 dE/dc = 0.00007 dE/dalpha = 0.00017 dE/dbeta = -0.00022 dE/dgamma = -0.00018 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258207E+01 main loop : 0.350587E+01 epilogue : 0.388685E+00 total : 0.647662E+01 cputime/step: 0.134841E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.102931E+00 0.395887E-02 dot products : 0.649289E+00 0.249726E-01 geodesic : 0.730879E-01 0.281107E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137267E+00 0.527950E-02 local pseudopotentials : 0.150919E-02 0.580458E-04 non-local pseudopotentials : 0.694861E-01 0.267254E-02 hartree potentials : 0.202441E-02 0.778620E-04 ion-ion interaction : 0.190952E-01 0.734430E-03 structure factors : 0.260542E-02 0.100208E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.984868E-01 0.378796E-02 queue fft : 0.439739E+00 0.169130E-01 queue fft (serial) : 0.104631E+00 0.402428E-02 queue fft (message passing): 0.326671E+00 0.125643E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:29 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 66 -34.39028130 -6.0D-07 0.00780 0.00229 0.00008 0.00019 775.7 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.124754E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.085 8.481 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.574 beta= 89.453 gamma= 120.059 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274149 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:32 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439028130E+02 -0.38003E-07 0.29606E-05 20 -0.3439028133E+02 -0.28825E-07 0.41126E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:33 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028133E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065661117E+01 ( -0.25821E+00/electron) hartree energy : 0.1088429144E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633015118E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374601009E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430901537E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159606363E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959506706E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176858288E+02 ( 0.27211E+01/electron) K.S. V_xc energy : -0.1093869644E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121264622E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675508E-01 ( 1.544eV) occ=1.000 0.4507064E-01 ( 1.226eV) occ=1.000 0.4257624E-01 ( 1.159eV) occ=1.000 0.2425943E-02 ( 0.066eV) occ=1.000 -0.8840669E-01 ( -2.406eV) occ=1.000 -0.9077740E-01 ( -2.470eV) occ=1.000 -0.5315842E+00 ( -14.465eV) occ=1.000 -0.5334265E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613948E-01 ( 2.616eV) occ=1.000 0.6537261E-01 ( 1.779eV) occ=1.000 0.4537271E-01 ( 1.235eV) occ=1.000 0.2231765E-01 ( 0.607eV) occ=1.000 -0.6394242E-01 ( -1.740eV) occ=1.000 -0.1203569E+00 ( -3.275eV) occ=1.000 -0.5263822E+00 ( -14.324eV) occ=1.000 -0.5513940E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9482482E-01 ( 2.580eV) occ=1.000 0.6703504E-01 ( 1.824eV) occ=1.000 0.5142787E-01 ( 1.399eV) occ=1.000 0.1502015E-01 ( 0.409eV) occ=1.000 -0.6508218E-01 ( -1.771eV) occ=1.000 -0.1171865E+00 ( -3.189eV) occ=1.000 -0.5267708E+00 ( -14.334eV) occ=1.000 -0.5513100E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391301E-01 ( 2.556eV) occ=1.000 0.6719902E-01 ( 1.829eV) occ=1.000 0.5118279E-01 ( 1.393eV) occ=1.000 0.1781426E-01 ( 0.485eV) occ=1.000 -0.6745402E-01 ( -1.836eV) occ=1.000 -0.1171664E+00 ( -3.188eV) occ=1.000 -0.5268196E+00 ( -14.336eV) occ=1.000 -0.5510685E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058238E+00 ( 2.880eV) occ=1.000 0.1047051E+00 ( 2.849eV) occ=1.000 0.8323161E-01 ( 2.265eV) occ=1.000 0.8272242E-01 ( 2.251eV) occ=1.000 -0.3911542E-01 ( -1.064eV) occ=1.000 -0.1413344E+00 ( -3.846eV) occ=1.000 -0.5295828E+00 ( -14.411eV) occ=1.000 -0.5725810E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615813E-01 ( 2.617eV) occ=1.000 0.6538536E-01 ( 1.779eV) occ=1.000 0.4548096E-01 ( 1.238eV) occ=1.000 0.2219439E-01 ( 0.604eV) occ=1.000 -0.6395561E-01 ( -1.740eV) occ=1.000 -0.1203376E+00 ( -3.275eV) occ=1.000 -0.5263289E+00 ( -14.322eV) occ=1.000 -0.5514440E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9652879E-01 ( 2.627eV) occ=1.000 0.6562759E-01 ( 1.786eV) occ=1.000 0.4688911E-01 ( 1.276eV) occ=1.000 0.2041464E-01 ( 0.556eV) occ=1.000 -0.6282366E-01 ( -1.710eV) occ=1.000 -0.1209281E+00 ( -3.291eV) occ=1.000 -0.5251950E+00 ( -14.291eV) occ=1.000 -0.5525707E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9387258E-01 ( 2.554eV) occ=1.000 0.6721643E-01 ( 1.829eV) occ=1.000 0.5119663E-01 ( 1.393eV) occ=1.000 0.1796864E-01 ( 0.489eV) occ=1.000 -0.6765287E-01 ( -1.841eV) occ=1.000 -0.1171150E+00 ( -3.187eV) occ=1.000 -0.5268221E+00 ( -14.336eV) occ=1.000 -0.5510608E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675663E-01 ( 1.544eV) occ=1.000 0.4504568E-01 ( 1.226eV) occ=1.000 0.4260232E-01 ( 1.159eV) occ=1.000 0.2424234E-02 ( 0.066eV) occ=1.000 -0.8834442E-01 ( -2.404eV) occ=1.000 -0.9083678E-01 ( -2.472eV) occ=1.000 -0.5315819E+00 ( -14.465eV) occ=1.000 -0.5334281E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439028133E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258842E+01 main loop : 0.785942E+00 epilogue : 0.392904E+00 total : 0.376727E+01 cputime/step: 0.302285E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.945703E-01 0.363732E-02 dot products : 0.278737E+00 0.107207E-01 geodesic : 0.699098E-01 0.268884E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.132977E+00 0.511451E-02 local pseudopotentials : 0.124931E-03 0.480505E-05 non-local pseudopotentials : 0.440965E-01 0.169602E-02 hartree potentials : 0.202298E-02 0.778070E-04 ion-ion interaction : 0.358605E-02 0.137925E-03 structure factors : 0.193572E-02 0.744506E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.914609E-01 0.351773E-02 queue fft : 0.441125E+00 0.169663E-01 queue fft (serial) : 0.104034E+00 0.400129E-02 queue fft (message passing): 0.328397E+00 0.126307E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:33 2012 <<< Line search: step= 1.00 grad=-7.9D-07 hess= 7.6D-07 energy= -34.390281 mode=accept new step= 1.00 predicted energy= -34.390281 -------- Step 67 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02359476 3.03357229 4.48743395 2 O 8.0000 0.88496124 1.54557728 1.03858037 3 O 8.0000 1.80392584 -0.05411760 3.44677411 4 H 1.0000 0.88861424 1.52680983 1.98301510 5 H 1.0000 1.79140931 -0.04011798 2.50191457 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.045 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.574 beta= 89.453 gamma= 120.059 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:33 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.085 8.481 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.574 beta= 89.453 gamma= 120.059 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274149 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:34 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439028134E+02 -0.11638E-07 0.15174E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028134E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065662489E+01 ( -0.25821E+00/electron) hartree energy : 0.1088428999E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633015161E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374601009E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430901448E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159606291E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959506718E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176857998E+02 ( 0.27211E+01/electron) K.S. V_xc energy : -0.1093869639E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121265546E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675498E-01 ( 1.544eV) occ=1.000 0.4507052E-01 ( 1.226eV) occ=1.000 0.4257614E-01 ( 1.159eV) occ=1.000 0.2425857E-02 ( 0.066eV) occ=1.000 -0.8840679E-01 ( -2.406eV) occ=1.000 -0.9077749E-01 ( -2.470eV) occ=1.000 -0.5315842E+00 ( -14.465eV) occ=1.000 -0.5334265E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613934E-01 ( 2.616eV) occ=1.000 0.6537249E-01 ( 1.779eV) occ=1.000 0.4537263E-01 ( 1.235eV) occ=1.000 0.2231754E-01 ( 0.607eV) occ=1.000 -0.6394251E-01 ( -1.740eV) occ=1.000 -0.1203570E+00 ( -3.275eV) occ=1.000 -0.5263822E+00 ( -14.324eV) occ=1.000 -0.5513940E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9482471E-01 ( 2.580eV) occ=1.000 0.6703493E-01 ( 1.824eV) occ=1.000 0.5142775E-01 ( 1.399eV) occ=1.000 0.1502006E-01 ( 0.409eV) occ=1.000 -0.6508228E-01 ( -1.771eV) occ=1.000 -0.1171866E+00 ( -3.189eV) occ=1.000 -0.5267709E+00 ( -14.334eV) occ=1.000 -0.5513100E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391288E-01 ( 2.556eV) occ=1.000 0.6719889E-01 ( 1.829eV) occ=1.000 0.5118267E-01 ( 1.393eV) occ=1.000 0.1781419E-01 ( 0.485eV) occ=1.000 -0.6745413E-01 ( -1.836eV) occ=1.000 -0.1171665E+00 ( -3.188eV) occ=1.000 -0.5268197E+00 ( -14.336eV) occ=1.000 -0.5510686E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058237E+00 ( 2.880eV) occ=1.000 0.1047050E+00 ( 2.849eV) occ=1.000 0.8323147E-01 ( 2.265eV) occ=1.000 0.8272230E-01 ( 2.251eV) occ=1.000 -0.3911552E-01 ( -1.064eV) occ=1.000 -0.1413345E+00 ( -3.846eV) occ=1.000 -0.5295828E+00 ( -14.411eV) occ=1.000 -0.5725810E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615799E-01 ( 2.617eV) occ=1.000 0.6538524E-01 ( 1.779eV) occ=1.000 0.4548086E-01 ( 1.238eV) occ=1.000 0.2219430E-01 ( 0.604eV) occ=1.000 -0.6395570E-01 ( -1.740eV) occ=1.000 -0.1203377E+00 ( -3.275eV) occ=1.000 -0.5263289E+00 ( -14.322eV) occ=1.000 -0.5514440E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9652867E-01 ( 2.627eV) occ=1.000 0.6562748E-01 ( 1.786eV) occ=1.000 0.4688900E-01 ( 1.276eV) occ=1.000 0.2041452E-01 ( 0.556eV) occ=1.000 -0.6282375E-01 ( -1.710eV) occ=1.000 -0.1209282E+00 ( -3.291eV) occ=1.000 -0.5251951E+00 ( -14.291eV) occ=1.000 -0.5525707E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9387245E-01 ( 2.554eV) occ=1.000 0.6721630E-01 ( 1.829eV) occ=1.000 0.5119652E-01 ( 1.393eV) occ=1.000 0.1796855E-01 ( 0.489eV) occ=1.000 -0.6765295E-01 ( -1.841eV) occ=1.000 -0.1171151E+00 ( -3.187eV) occ=1.000 -0.5268221E+00 ( -14.336eV) occ=1.000 -0.5510608E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675653E-01 ( 1.544eV) occ=1.000 0.4504556E-01 ( 1.226eV) occ=1.000 0.4260222E-01 ( 1.159eV) occ=1.000 0.2424148E-02 ( 0.066eV) occ=1.000 -0.8834452E-01 ( -2.404eV) occ=1.000 -0.9083686E-01 ( -2.472eV) occ=1.000 -0.5315819E+00 ( -14.465eV) occ=1.000 -0.5334281E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439028134E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00021) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00002 -0.00005 ) 2 O ( 0.00016 -0.00027 -0.00053 ) 3 O ( -0.00015 0.00029 0.00055 ) 4 H ( 0.00005 0.00000 0.00073 ) 5 H ( 0.00000 0.00002 0.00011 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.116221E-02 |F|/nion = 0.232442E-03 max|Fatom|= 0.734229E-03 ( 0.038eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00004 -0.00002 0.00001 ) ( 0.00000 -0.00002 -0.00003 ) ( 0.00001 -0.00003 0.00006 ) =================================================== |S| = 0.93910E-04 pressure = 0.175E-05 au = 0.515E-03 Mbar = 0.515E-01 GPa = 0.508E+03 atm dE/da = -0.00004 dE/db = -0.00002 dE/dc = 0.00006 dE/dalpha = 0.00020 dE/dbeta = -0.00005 dE/dgamma = 0.00013 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.897072E+00 main loop : 0.284741E+01 epilogue : 0.385179E+00 total : 0.412967E+01 cputime/step: 0.569483E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.277197E-01 0.554394E-02 dot products : 0.389327E+00 0.778654E-01 geodesic : 0.645733E-02 0.129147E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.305173E-01 0.610347E-02 local pseudopotentials : 0.151420E-02 0.302839E-03 non-local pseudopotentials : 0.350373E-01 0.700746E-02 hartree potentials : 0.420093E-03 0.840185E-04 ion-ion interaction : 0.172882E-01 0.345764E-02 structure factors : 0.136516E-02 0.273032E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.274148E-01 0.548296E-02 queue fft : 0.845045E-01 0.169009E-01 queue fft (serial) : 0.199808E-01 0.399616E-02 queue fft (message passing): 0.629050E-01 0.125810E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:37 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 67 -34.39028134 -4.5D-08 0.00622 0.00210 0.00006 0.00014 783.6 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.142002E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.118316E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.082 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.552 beta= 89.470 gamma= 120.071 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64271691 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:40 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027738E+02 -0.39765E-06 0.20633E-04 20 -0.3439027830E+02 -0.84627E-07 0.37053E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:41 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027830E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065300754E+01 ( -0.25816E+00/electron) hartree energy : 0.1088373383E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633140422E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374696213E+02 ( -0.47494E+01/ion) K.S. kinetic energy : 0.2430954270E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159563883E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959682372E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2176746766E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093885883E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121663378E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5678063E-01 ( 1.545eV) occ=1.000 0.4504888E-01 ( 1.226eV) occ=1.000 0.4265090E-01 ( 1.161eV) occ=1.000 0.2454621E-02 ( 0.067eV) occ=1.000 -0.8836949E-01 ( -2.405eV) occ=1.000 -0.9078080E-01 ( -2.470eV) occ=1.000 -0.5315788E+00 ( -14.465eV) occ=1.000 -0.5334006E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9615844E-01 ( 2.617eV) occ=1.000 0.6539667E-01 ( 1.780eV) occ=1.000 0.4543269E-01 ( 1.236eV) occ=1.000 0.2233128E-01 ( 0.608eV) occ=1.000 -0.6396001E-01 ( -1.740eV) occ=1.000 -0.1203195E+00 ( -3.274eV) occ=1.000 -0.5263535E+00 ( -14.323eV) occ=1.000 -0.5513890E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9488688E-01 ( 2.582eV) occ=1.000 0.6711583E-01 ( 1.826eV) occ=1.000 0.5144506E-01 ( 1.400eV) occ=1.000 0.1505538E-01 ( 0.410eV) occ=1.000 -0.6511666E-01 ( -1.772eV) occ=1.000 -0.1171607E+00 ( -3.188eV) occ=1.000 -0.5267495E+00 ( -14.334eV) occ=1.000 -0.5513135E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392527E-01 ( 2.556eV) occ=1.000 0.6722091E-01 ( 1.829eV) occ=1.000 0.5121251E-01 ( 1.394eV) occ=1.000 0.1785403E-01 ( 0.486eV) occ=1.000 -0.6744351E-01 ( -1.835eV) occ=1.000 -0.1171465E+00 ( -3.188eV) occ=1.000 -0.5268067E+00 ( -14.335eV) occ=1.000 -0.5510498E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058874E+00 ( 2.881eV) occ=1.000 0.1047144E+00 ( 2.849eV) occ=1.000 0.8325763E-01 ( 2.266eV) occ=1.000 0.8278505E-01 ( 2.253eV) occ=1.000 -0.3910055E-01 ( -1.064eV) occ=1.000 -0.1413265E+00 ( -3.846eV) occ=1.000 -0.5295667E+00 ( -14.410eV) occ=1.000 -0.5725772E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616750E-01 ( 2.617eV) occ=1.000 0.6540584E-01 ( 1.780eV) occ=1.000 0.4551017E-01 ( 1.238eV) occ=1.000 0.2224815E-01 ( 0.605eV) occ=1.000 -0.6395346E-01 ( -1.740eV) occ=1.000 -0.1203195E+00 ( -3.274eV) occ=1.000 -0.5263087E+00 ( -14.322eV) occ=1.000 -0.5514315E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9660170E-01 ( 2.629eV) occ=1.000 0.6569989E-01 ( 1.788eV) occ=1.000 0.4686600E-01 ( 1.275eV) occ=1.000 0.2043394E-01 ( 0.556eV) occ=1.000 -0.6275345E-01 ( -1.708eV) occ=1.000 -0.1209466E+00 ( -3.291eV) occ=1.000 -0.5251913E+00 ( -14.291eV) occ=1.000 -0.5525590E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389827E-01 ( 2.555eV) occ=1.000 0.6723619E-01 ( 1.830eV) occ=1.000 0.5121736E-01 ( 1.394eV) occ=1.000 0.1796577E-01 ( 0.489eV) occ=1.000 -0.6757351E-01 ( -1.839eV) occ=1.000 -0.1171234E+00 ( -3.187eV) occ=1.000 -0.5268057E+00 ( -14.335eV) occ=1.000 -0.5510453E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677892E-01 ( 1.545eV) occ=1.000 0.4502974E-01 ( 1.225eV) occ=1.000 0.4266746E-01 ( 1.161eV) occ=1.000 0.2452727E-02 ( 0.067eV) occ=1.000 -0.8833656E-01 ( -2.404eV) occ=1.000 -0.9081093E-01 ( -2.471eV) occ=1.000 -0.5315793E+00 ( -14.465eV) occ=1.000 -0.5333996E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439027830E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259922E+01 main loop : 0.105644E+01 epilogue : 0.382834E+00 total : 0.403849E+01 cputime/step: 0.301840E-01 ( 35 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.126561E+00 0.361603E-02 dot products : 0.310283E+00 0.886524E-02 geodesic : 0.972774E-01 0.277935E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.179163E+00 0.511894E-02 local pseudopotentials : 0.121832E-03 0.348091E-05 non-local pseudopotentials : 0.585930E-01 0.167409E-02 hartree potentials : 0.267076E-02 0.763076E-04 ion-ion interaction : 0.359583E-02 0.102738E-03 structure factors : 0.242996E-02 0.694274E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.121137E+00 0.346107E-02 queue fft : 0.594362E+00 0.169818E-01 queue fft (serial) : 0.140073E+00 0.400209E-02 queue fft (message passing): 0.441993E+00 0.126284E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:41 2012 <<< Line search: step= 1.00 grad=-1.1D-06 hess= 4.1D-06 energy= -34.390278 mode=bracket new step= 0.13 predicted energy= -34.390281 -------- Step 68 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02352601 3.03378878 4.48740889 2 O 8.0000 0.88491663 1.54558405 1.03870372 3 O 8.0000 1.80387595 -0.05396484 3.44686563 4 H 1.0000 0.88855932 1.52691797 1.98309797 5 H 1.0000 1.79136977 -0.04008761 2.50198328 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.045 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.571 beta= 89.455 gamma= 120.061 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:41 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.085 8.481 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.571 beta= 89.455 gamma= 120.061 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64273832 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027954E+02 -0.23963E-06 0.15690E-04 20 -0.3439027994E+02 -0.91528E-07 0.13862E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027994E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065614834E+01 ( -0.25820E+00/electron) hartree energy : 0.1088421807E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633029616E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374613257E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430907634E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159601020E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959534370E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176843614E+02 ( 0.27211E+01/electron) K.S. V_xc energy : -0.1093871515E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121319274E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675797E-01 ( 1.544eV) occ=1.000 0.4506725E-01 ( 1.226eV) occ=1.000 0.4258589E-01 ( 1.159eV) occ=1.000 0.2429761E-02 ( 0.066eV) occ=1.000 -0.8840183E-01 ( -2.406eV) occ=1.000 -0.9077816E-01 ( -2.470eV) occ=1.000 -0.5315832E+00 ( -14.465eV) occ=1.000 -0.5334238E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9614216E-01 ( 2.616eV) occ=1.000 0.6537606E-01 ( 1.779eV) occ=1.000 0.4538020E-01 ( 1.235eV) occ=1.000 0.2231907E-01 ( 0.607eV) occ=1.000 -0.6394496E-01 ( -1.740eV) occ=1.000 -0.1203521E+00 ( -3.275eV) occ=1.000 -0.5263786E+00 ( -14.324eV) occ=1.000 -0.5513936E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9483219E-01 ( 2.581eV) occ=1.000 0.6704503E-01 ( 1.824eV) occ=1.000 0.5143064E-01 ( 1.400eV) occ=1.000 0.1502509E-01 ( 0.409eV) occ=1.000 -0.6508639E-01 ( -1.771eV) occ=1.000 -0.1171834E+00 ( -3.189eV) occ=1.000 -0.5267682E+00 ( -14.334eV) occ=1.000 -0.5513107E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391478E-01 ( 2.556eV) occ=1.000 0.6720218E-01 ( 1.829eV) occ=1.000 0.5118634E-01 ( 1.393eV) occ=1.000 0.1781926E-01 ( 0.485eV) occ=1.000 -0.6745315E-01 ( -1.836eV) occ=1.000 -0.1171637E+00 ( -3.188eV) occ=1.000 -0.5268181E+00 ( -14.336eV) occ=1.000 -0.5510664E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058313E+00 ( 2.880eV) occ=1.000 0.1047068E+00 ( 2.849eV) occ=1.000 0.8323567E-01 ( 2.265eV) occ=1.000 0.8273000E-01 ( 2.251eV) occ=1.000 -0.3911372E-01 ( -1.064eV) occ=1.000 -0.1413334E+00 ( -3.846eV) occ=1.000 -0.5295808E+00 ( -14.411eV) occ=1.000 -0.5725808E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615952E-01 ( 2.617eV) occ=1.000 0.6538831E-01 ( 1.779eV) occ=1.000 0.4548414E-01 ( 1.238eV) occ=1.000 0.2220141E-01 ( 0.604eV) occ=1.000 -0.6395540E-01 ( -1.740eV) occ=1.000 -0.1203354E+00 ( -3.275eV) occ=1.000 -0.5263264E+00 ( -14.322eV) occ=1.000 -0.5514426E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9653822E-01 ( 2.627eV) occ=1.000 0.6563655E-01 ( 1.786eV) occ=1.000 0.4688699E-01 ( 1.276eV) occ=1.000 0.2041857E-01 ( 0.556eV) occ=1.000 -0.6281192E-01 ( -1.709eV) occ=1.000 -0.1209303E+00 ( -3.291eV) occ=1.000 -0.5251945E+00 ( -14.291eV) occ=1.000 -0.5525695E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9387612E-01 ( 2.555eV) occ=1.000 0.6721933E-01 ( 1.829eV) occ=1.000 0.5119893E-01 ( 1.393eV) occ=1.000 0.1796794E-01 ( 0.489eV) occ=1.000 -0.6764277E-01 ( -1.841eV) occ=1.000 -0.1171161E+00 ( -3.187eV) occ=1.000 -0.5268201E+00 ( -14.336eV) occ=1.000 -0.5510590E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675948E-01 ( 1.545eV) occ=1.000 0.4504336E-01 ( 1.226eV) occ=1.000 0.4261088E-01 ( 1.160eV) occ=1.000 0.2428033E-02 ( 0.066eV) occ=1.000 -0.8834347E-01 ( -2.404eV) occ=1.000 -0.9083359E-01 ( -2.472eV) occ=1.000 -0.5315813E+00 ( -14.465eV) occ=1.000 -0.5334251E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439027994E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 0.00000 -0.00004) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 -0.00001 -0.00016 ) 2 O ( 0.00012 -0.00032 -0.00045 ) 3 O ( -0.00014 0.00034 0.00065 ) 4 H ( 0.00007 0.00002 0.00064 ) 5 H ( 0.00002 0.00002 0.00002 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.114355E-02 |F|/nion = 0.228709E-03 max|Fatom|= 0.741981E-03 ( 0.038eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00004 -0.00002 0.00001 ) ( 0.00001 -0.00001 -0.00003 ) ( 0.00002 -0.00003 0.00006 ) =================================================== |S| = 0.90381E-04 pressure = 0.156E-05 au = 0.458E-03 Mbar = 0.458E-01 GPa = 0.452E+03 atm dE/da = -0.00004 dE/db = -0.00001 dE/dc = 0.00006 dE/dalpha = 0.00019 dE/dbeta = -0.00010 dE/dgamma = 0.00009 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260658E+01 main loop : 0.359431E+01 epilogue : 0.388238E+00 total : 0.658913E+01 cputime/step: 0.119810E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.117133E+00 0.390445E-02 dot products : 0.683654E+00 0.227885E-01 geodesic : 0.827222E-01 0.275741E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.157620E+00 0.525400E-02 local pseudopotentials : 0.230813E-02 0.769377E-04 non-local pseudopotentials : 0.750694E-01 0.250231E-02 hartree potentials : 0.236893E-02 0.789642E-04 ion-ion interaction : 0.190940E-01 0.636466E-03 structure factors : 0.359676E-02 0.119892E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.110848E+00 0.369494E-02 queue fft : 0.507659E+00 0.169220E-01 queue fft (serial) : 0.120570E+00 0.401899E-02 queue fft (message passing): 0.377255E+00 0.125752E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:48 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 68 -34.39027994 1.4D-06 0.00545 0.00204 0.00002 0.00005 794.3 ok ok Forcing step in negative mode 1 eval=-5.4D+01 grad= 3.0D-03 step=-9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:48 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.083 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.563 beta= 89.465 gamma= 120.069 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64271351 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:50 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438989440E+02 -0.32182E-04 0.27668E-02 20 -0.3438998239E+02 -0.11509E-05 0.31902E-05 30 -0.3438998513E+02 -0.88232E-07 0.13399E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:52 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438998513E+02 ( -0.68780E+01/ion) total orbital energy: -0.2061166218E+01 ( -0.25765E+00/electron) hartree energy : 0.1087944160E+02 ( 0.13599E+01/electron) exc-corr energy : -0.8631309276E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2375448980E+02 ( -0.47509E+01/ion) K.S. kinetic energy : 0.2430008746E+02 ( 0.30375E+01/electron) K.S. V_l energy : -0.1159109838E+02 ( -0.14489E+01/electron) K.S. V_nl energy : -0.1954043613E+01 ( -0.24426E+00/electron) K.S. V_Hart energy : 0.2175888320E+02 ( 0.27199E+01/electron) K.S. V_xc energy : -0.1093642176E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120440641E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5692715E-01 ( 1.549eV) occ=1.000 0.4614308E-01 ( 1.256eV) occ=1.000 0.4176346E-01 ( 1.136eV) occ=1.000 0.2295273E-02 ( 0.062eV) occ=1.000 -0.8788464E-01 ( -2.391eV) occ=1.000 -0.9056050E-01 ( -2.464eV) occ=1.000 -0.5304901E+00 ( -14.435eV) occ=1.000 -0.5332368E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9639808E-01 ( 2.623eV) occ=1.000 0.6513475E-01 ( 1.772eV) occ=1.000 0.4597562E-01 ( 1.251eV) occ=1.000 0.2188174E-01 ( 0.595eV) occ=1.000 -0.6364508E-01 ( -1.732eV) occ=1.000 -0.1198401E+00 ( -3.261eV) occ=1.000 -0.5257810E+00 ( -14.307eV) occ=1.000 -0.5507593E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9499676E-01 ( 2.585eV) occ=1.000 0.6679691E-01 ( 1.818eV) occ=1.000 0.5165348E-01 ( 1.406eV) occ=1.000 0.1527477E-01 ( 0.416eV) occ=1.000 -0.6490521E-01 ( -1.766eV) occ=1.000 -0.1167107E+00 ( -3.176eV) occ=1.000 -0.5262033E+00 ( -14.319eV) occ=1.000 -0.5506618E+00 ( -14.984eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9406890E-01 ( 2.560eV) occ=1.000 0.6691061E-01 ( 1.821eV) occ=1.000 0.5140468E-01 ( 1.399eV) occ=1.000 0.1801596E-01 ( 0.490eV) occ=1.000 -0.6711578E-01 ( -1.826eV) occ=1.000 -0.1167908E+00 ( -3.178eV) occ=1.000 -0.5262351E+00 ( -14.320eV) occ=1.000 -0.5504184E+00 ( -14.978eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060373E+00 ( 2.885eV) occ=1.000 0.1050228E+00 ( 2.858eV) occ=1.000 0.8284792E-01 ( 2.254eV) occ=1.000 0.8239201E-01 ( 2.242eV) occ=1.000 -0.3831221E-01 ( -1.043eV) occ=1.000 -0.1410109E+00 ( -3.837eV) occ=1.000 -0.5290648E+00 ( -14.397eV) occ=1.000 -0.5719559E+00 ( -15.564eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9628111E-01 ( 2.620eV) occ=1.000 0.6511090E-01 ( 1.772eV) occ=1.000 0.4589352E-01 ( 1.249eV) occ=1.000 0.2211504E-01 ( 0.602eV) occ=1.000 -0.6345965E-01 ( -1.727eV) occ=1.000 -0.1200341E+00 ( -3.266eV) occ=1.000 -0.5257292E+00 ( -14.306eV) occ=1.000 -0.5508065E+00 ( -14.988eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9669244E-01 ( 2.631eV) occ=1.000 0.6540021E-01 ( 1.780eV) occ=1.000 0.4716192E-01 ( 1.283eV) occ=1.000 0.2037350E-01 ( 0.554eV) occ=1.000 -0.6213219E-01 ( -1.691eV) occ=1.000 -0.1207436E+00 ( -3.286eV) occ=1.000 -0.5246012E+00 ( -14.275eV) occ=1.000 -0.5519429E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9416512E-01 ( 2.562eV) occ=1.000 0.6694619E-01 ( 1.822eV) occ=1.000 0.5132285E-01 ( 1.397eV) occ=1.000 0.1786183E-01 ( 0.486eV) occ=1.000 -0.6676481E-01 ( -1.817eV) occ=1.000 -0.1170354E+00 ( -3.185eV) occ=1.000 -0.5261829E+00 ( -14.318eV) occ=1.000 -0.5504556E+00 ( -14.979eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5692409E-01 ( 1.549eV) occ=1.000 0.4616633E-01 ( 1.256eV) occ=1.000 0.4173932E-01 ( 1.136eV) occ=1.000 0.2292876E-02 ( 0.062eV) occ=1.000 -0.8812721E-01 ( -2.398eV) occ=1.000 -0.9031174E-01 ( -2.458eV) occ=1.000 -0.5305147E+00 ( -14.436eV) occ=1.000 -0.5332124E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3438998513E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.264414E+01 main loop : 0.193136E+01 epilogue : 0.389832E+00 total : 0.496533E+01 cputime/step: 0.306564E-01 ( 63 evalulations, 28 linesearches) Time spent doing total step FFTs : 0.226302E+00 0.359209E-02 dot products : 0.475133E+00 0.754180E-02 geodesic : 0.211740E+00 0.336096E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.322836E+00 0.512438E-02 local pseudopotentials : 0.123978E-03 0.196790E-05 non-local pseudopotentials : 0.103775E+00 0.164722E-02 hartree potentials : 0.485277E-02 0.770281E-04 ion-ion interaction : 0.541401E-02 0.859367E-04 structure factors : 0.413894E-02 0.656975E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.215757E+00 0.342472E-02 queue fft : 0.106747E+01 0.169440E-01 queue fft (serial) : 0.252081E+00 0.400128E-02 queue fft (message passing): 0.794594E+00 0.126126E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:18:53 2012 <<< Line search: step= 0.50 grad=-2.8D-05 hess= 1.2D-03 energy= -34.389985 mode=bracket new step= 0.01 predicted energy= -34.390280 -------- Step 69 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02352711 3.03381127 4.48714185 2 O 8.0000 0.88487917 1.54553473 1.03881779 3 O 8.0000 1.80387481 -0.05392409 3.44715733 4 H 1.0000 0.88856751 1.52697557 1.98303284 5 H 1.0000 1.79138238 -0.04010297 2.50194909 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.045 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.571 beta= 89.456 gamma= 120.061 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:18:53 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.084 8.481 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.571 beta= 89.456 gamma= 120.061 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64273777 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:18:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439019154E+02 -0.31286E-04 0.26444E-02 20 -0.3439027739E+02 -0.10757E-05 0.30473E-05 30 -0.3439027993E+02 -0.80204E-07 0.11760E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:18:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027993E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065555243E+01 ( -0.25819E+00/electron) hartree energy : 0.1088404241E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8632977929E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374635044E+02 ( -0.47493E+01/ion) K.S. kinetic energy : 0.2430880608E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159587221E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959384472E+01 ( -0.24492E+00/electron) K.S. V_Hart energy : 0.2176808483E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093864610E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121329424E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675735E-01 ( 1.544eV) occ=1.000 0.4505954E-01 ( 1.226eV) occ=1.000 0.4259320E-01 ( 1.159eV) occ=1.000 0.2425561E-02 ( 0.066eV) occ=1.000 -0.8839370E-01 ( -2.405eV) occ=1.000 -0.9077558E-01 ( -2.470eV) occ=1.000 -0.5315622E+00 ( -14.465eV) occ=1.000 -0.5334183E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9614097E-01 ( 2.616eV) occ=1.000 0.6537076E-01 ( 1.779eV) occ=1.000 0.4538787E-01 ( 1.235eV) occ=1.000 0.2230939E-01 ( 0.607eV) occ=1.000 -0.6394095E-01 ( -1.740eV) occ=1.000 -0.1203434E+00 ( -3.275eV) occ=1.000 -0.5263667E+00 ( -14.323eV) occ=1.000 -0.5513801E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9482917E-01 ( 2.580eV) occ=1.000 0.6704018E-01 ( 1.824eV) occ=1.000 0.5142982E-01 ( 1.399eV) occ=1.000 0.1503042E-01 ( 0.409eV) occ=1.000 -0.6508533E-01 ( -1.771eV) occ=1.000 -0.1171755E+00 ( -3.189eV) occ=1.000 -0.5267571E+00 ( -14.334eV) occ=1.000 -0.5512968E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391109E-01 ( 2.555eV) occ=1.000 0.6719615E-01 ( 1.829eV) occ=1.000 0.5118559E-01 ( 1.393eV) occ=1.000 0.1782357E-01 ( 0.485eV) occ=1.000 -0.6744804E-01 ( -1.835eV) occ=1.000 -0.1171583E+00 ( -3.188eV) occ=1.000 -0.5268066E+00 ( -14.335eV) occ=1.000 -0.5510526E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058280E+00 ( 2.880eV) occ=1.000 0.1047055E+00 ( 2.849eV) occ=1.000 0.8322853E-01 ( 2.265eV) occ=1.000 0.8272413E-01 ( 2.251eV) occ=1.000 -0.3909840E-01 ( -1.064eV) occ=1.000 -0.1413290E+00 ( -3.846eV) occ=1.000 -0.5295706E+00 ( -14.410eV) occ=1.000 -0.5725676E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615557E-01 ( 2.617eV) occ=1.000 0.6538209E-01 ( 1.779eV) occ=1.000 0.4548730E-01 ( 1.238eV) occ=1.000 0.2219990E-01 ( 0.604eV) occ=1.000 -0.6394707E-01 ( -1.740eV) occ=1.000 -0.1203314E+00 ( -3.274eV) occ=1.000 -0.5263145E+00 ( -14.322eV) occ=1.000 -0.5514291E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9653532E-01 ( 2.627eV) occ=1.000 0.6563158E-01 ( 1.786eV) occ=1.000 0.4688690E-01 ( 1.276eV) occ=1.000 0.2041757E-01 ( 0.556eV) occ=1.000 -0.6279928E-01 ( -1.709eV) occ=1.000 -0.1209291E+00 ( -3.291eV) occ=1.000 -0.5251828E+00 ( -14.291eV) occ=1.000 -0.5525561E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9387519E-01 ( 2.554eV) occ=1.000 0.6721382E-01 ( 1.829eV) occ=1.000 0.5119651E-01 ( 1.393eV) occ=1.000 0.1796511E-01 ( 0.489eV) occ=1.000 -0.6762567E-01 ( -1.840eV) occ=1.000 -0.1171171E+00 ( -3.187eV) occ=1.000 -0.5268073E+00 ( -14.335eV) occ=1.000 -0.5510462E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675877E-01 ( 1.544eV) occ=1.000 0.4503642E-01 ( 1.226eV) occ=1.000 0.4261735E-01 ( 1.160eV) occ=1.000 0.2423824E-02 ( 0.066eV) occ=1.000 -0.8834151E-01 ( -2.404eV) occ=1.000 -0.9082476E-01 ( -2.471eV) occ=1.000 -0.5315612E+00 ( -14.465eV) occ=1.000 -0.5334187E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439027993E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00001 -0.00023) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 -0.00001 0.00011 ) 2 O ( 0.00010 -0.00034 -0.00054 ) 3 O ( -0.00014 0.00035 0.00030 ) 4 H ( 0.00009 0.00001 0.00094 ) 5 H ( 0.00005 0.00003 0.00043 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.131656E-02 |F|/nion = 0.263311E-03 max|Fatom|= 0.939539E-03 ( 0.048eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00004 -0.00002 0.00001 ) ( 0.00000 -0.00002 -0.00003 ) ( 0.00001 -0.00004 0.00008 ) =================================================== |S| = 0.10694E-03 pressure = 0.513E-05 au = 0.151E-02 Mbar = 0.151E+00 GPa = 0.149E+04 atm dE/da = -0.00004 dE/db = -0.00002 dE/dc = 0.00008 dE/dalpha = 0.00023 dE/dbeta = -0.00006 dE/dgamma = 0.00011 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260048E+01 main loop : 0.463047E+01 epilogue : 0.389172E+00 total : 0.762012E+01 cputime/step: 0.734995E-01 ( 63 evalulations, 28 linesearches) Time spent doing total step FFTs : 0.235060E+00 0.373111E-02 dot products : 0.848407E+00 0.134668E-01 geodesic : 0.212564E+00 0.337403E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.325366E+00 0.516454E-02 local pseudopotentials : 0.147724E-02 0.234483E-04 non-local pseudopotentials : 0.128269E+00 0.203602E-02 hartree potentials : 0.488496E-02 0.775390E-04 ion-ion interaction : 0.208659E-01 0.331205E-03 structure factors : 0.475190E-02 0.754269E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.221538E+00 0.351647E-02 queue fft : 0.106652E+01 0.169289E-01 queue fft (serial) : 0.252126E+00 0.400201E-02 queue fft (message passing): 0.793615E+00 0.125971E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:00 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 69 -34.39027993 5.8D-09 0.00793 0.00237 0.00002 0.00007 806.9 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:00 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.142351E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.079 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.536 beta= 89.487 gamma= 120.086 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64267689 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:03 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027609E+02 -0.96693E-06 0.54750E-04 20 -0.3439027864E+02 -0.29319E-07 0.11533E-06 30 -0.3439027866E+02 -0.20875E-07 0.21790E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:04 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027866E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064398777E+01 ( -0.25805E+00/electron) hartree energy : 0.1088224675E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633126858E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374934749E+02 ( -0.47499E+01/ion) K.S. kinetic energy : 0.2430941839E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159434865E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1959565670E+01 ( -0.24495E+00/electron) K.S. V_Hart energy : 0.2176449350E+02 ( 0.27206E+01/electron) K.S. V_xc energy : -0.1093884122E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122306591E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.186> orbital energies: 0.5682289E-01 ( 1.546eV) occ=1.000 0.4506925E-01 ( 1.226eV) occ=1.000 0.4272193E-01 ( 1.163eV) occ=1.000 0.2499220E-02 ( 0.068eV) occ=1.000 -0.8831422E-01 ( -2.403eV) occ=1.000 -0.9073333E-01 ( -2.469eV) occ=1.000 -0.5315051E+00 ( -14.463eV) occ=1.000 -0.5333236E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9619840E-01 ( 2.618eV) occ=1.000 0.6543448E-01 ( 1.781eV) occ=1.000 0.4550037E-01 ( 1.238eV) occ=1.000 0.2237557E-01 ( 0.609eV) occ=1.000 -0.6391947E-01 ( -1.739eV) occ=1.000 -0.1202598E+00 ( -3.272eV) occ=1.000 -0.5262663E+00 ( -14.321eV) occ=1.000 -0.5513264E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9497501E-01 ( 2.584eV) occ=1.000 0.6722644E-01 ( 1.829eV) occ=1.000 0.5148513E-01 ( 1.401eV) occ=1.000 0.1511228E-01 ( 0.411eV) occ=1.000 -0.6511277E-01 ( -1.772eV) occ=1.000 -0.1171065E+00 ( -3.187eV) occ=1.000 -0.5266717E+00 ( -14.332eV) occ=1.000 -0.5512625E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396516E-01 ( 2.557eV) occ=1.000 0.6725772E-01 ( 1.830eV) occ=1.000 0.5126122E-01 ( 1.395eV) occ=1.000 0.1789579E-01 ( 0.487eV) occ=1.000 -0.6736582E-01 ( -1.833eV) occ=1.000 -0.1171032E+00 ( -3.187eV) occ=1.000 -0.5267309E+00 ( -14.333eV) occ=1.000 -0.5509776E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059753E+00 ( 2.884eV) occ=1.000 0.1047524E+00 ( 2.850eV) occ=1.000 0.8329948E-01 ( 2.267eV) occ=1.000 0.8287355E-01 ( 2.255eV) occ=1.000 -0.3903722E-01 ( -1.062eV) occ=1.000 -0.1412848E+00 ( -3.845eV) occ=1.000 -0.5294930E+00 ( -14.408eV) occ=1.000 -0.5725251E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620292E-01 ( 2.618eV) occ=1.000 0.6544351E-01 ( 1.781eV) occ=1.000 0.4557932E-01 ( 1.240eV) occ=1.000 0.2230167E-01 ( 0.607eV) occ=1.000 -0.6392245E-01 ( -1.739eV) occ=1.000 -0.1202575E+00 ( -3.272eV) occ=1.000 -0.5262236E+00 ( -14.319eV) occ=1.000 -0.5513671E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9670007E-01 ( 2.631eV) occ=1.000 0.6580190E-01 ( 1.791eV) occ=1.000 0.4687455E-01 ( 1.276eV) occ=1.000 0.2047392E-01 ( 0.557eV) occ=1.000 -0.6266464E-01 ( -1.705eV) occ=1.000 -0.1209292E+00 ( -3.291eV) occ=1.000 -0.5251289E+00 ( -14.290eV) occ=1.000 -0.5524949E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9394140E-01 ( 2.556eV) occ=1.000 0.6726948E-01 ( 1.831eV) occ=1.000 0.5126682E-01 ( 1.395eV) occ=1.000 0.1799543E-01 ( 0.490eV) occ=1.000 -0.6748798E-01 ( -1.836eV) occ=1.000 -0.1170825E+00 ( -3.186eV) occ=1.000 -0.5267276E+00 ( -14.333eV) occ=1.000 -0.5509753E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5682053E-01 ( 1.546eV) occ=1.000 0.4504319E-01 ( 1.226eV) occ=1.000 0.4274534E-01 ( 1.163eV) occ=1.000 0.2497485E-02 ( 0.068eV) occ=1.000 -0.8827855E-01 ( -2.402eV) occ=1.000 -0.9076583E-01 ( -2.470eV) occ=1.000 -0.5315077E+00 ( -14.463eV) occ=1.000 -0.5333206E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439027866E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259304E+01 main loop : 0.144356E+01 epilogue : 0.384948E+00 total : 0.442155E+01 cputime/step: 0.300742E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.173843E+00 0.362173E-02 dot products : 0.353446E+00 0.736346E-02 geodesic : 0.134557E+00 0.280326E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.245188E+00 0.510808E-02 local pseudopotentials : 0.122070E-03 0.254313E-05 non-local pseudopotentials : 0.797467E-01 0.166139E-02 hartree potentials : 0.364161E-02 0.758668E-04 ion-ion interaction : 0.540209E-02 0.112544E-03 structure factors : 0.321817E-02 0.670451E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.164475E+00 0.342657E-02 queue fft : 0.811086E+00 0.168976E-01 queue fft (serial) : 0.192737E+00 0.401536E-02 queue fft (message passing): 0.602584E+00 0.125538E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:05 2012 <<< Line search: step= 0.90 grad=-2.3D-06 hess= 4.1D-06 energy= -34.390279 mode=bracket new step= 0.28 predicted energy= -34.390280 -------- Step 70 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02316195 3.03466476 4.48703341 2 O 8.0000 0.88474347 1.54555140 1.03932594 3 O 8.0000 1.80352802 -0.05337513 3.44748127 4 H 1.0000 0.88826123 1.52728070 1.98339109 5 H 1.0000 1.79112604 -0.04003910 2.50213347 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.044 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.560 beta= 89.465 gamma= 120.069 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.138935E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.083 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.560 beta= 89.465 gamma= 120.069 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64271903 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:07 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027880E+02 -0.45965E-06 0.26232E-04 20 -0.3439027979E+02 -0.89471E-07 0.41131E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027979E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065173057E+01 ( -0.25815E+00/electron) hartree energy : 0.1088351971E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633029809E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374727117E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2430900743E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159541135E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1959441234E+01 ( -0.24493E+00/electron) K.S. V_Hart energy : 0.2176703941E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093871395E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121611867E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677834E-01 ( 1.545eV) occ=1.000 0.4506027E-01 ( 1.226eV) occ=1.000 0.4263793E-01 ( 1.160eV) occ=1.000 0.2450317E-02 ( 0.067eV) occ=1.000 -0.8836798E-01 ( -2.405eV) occ=1.000 -0.9076062E-01 ( -2.470eV) occ=1.000 -0.5315444E+00 ( -14.464eV) occ=1.000 -0.5333878E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9616089E-01 ( 2.617eV) occ=1.000 0.6539338E-01 ( 1.779eV) occ=1.000 0.4542341E-01 ( 1.236eV) occ=1.000 0.2233195E-01 ( 0.608eV) occ=1.000 -0.6393264E-01 ( -1.740eV) occ=1.000 -0.1203162E+00 ( -3.274eV) occ=1.000 -0.5263348E+00 ( -14.322eV) occ=1.000 -0.5513629E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9487498E-01 ( 2.582eV) occ=1.000 0.6709942E-01 ( 1.826eV) occ=1.000 0.5144925E-01 ( 1.400eV) occ=1.000 0.1505802E-01 ( 0.410eV) occ=1.000 -0.6509152E-01 ( -1.771eV) occ=1.000 -0.1171528E+00 ( -3.188eV) occ=1.000 -0.5267298E+00 ( -14.333eV) occ=1.000 -0.5512856E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392977E-01 ( 2.556eV) occ=1.000 0.6721814E-01 ( 1.829eV) occ=1.000 0.5121050E-01 ( 1.394eV) occ=1.000 0.1784745E-01 ( 0.486eV) occ=1.000 -0.6742135E-01 ( -1.835eV) occ=1.000 -0.1171396E+00 ( -3.188eV) occ=1.000 -0.5267823E+00 ( -14.335eV) occ=1.000 -0.5510288E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058742E+00 ( 2.881eV) occ=1.000 0.1047224E+00 ( 2.850eV) occ=1.000 0.8325417E-01 ( 2.265eV) occ=1.000 0.8277216E-01 ( 2.252eV) occ=1.000 -0.3907803E-01 ( -1.063eV) occ=1.000 -0.1413138E+00 ( -3.845eV) occ=1.000 -0.5295456E+00 ( -14.410eV) occ=1.000 -0.5725539E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617227E-01 ( 2.617eV) occ=1.000 0.6540393E-01 ( 1.780eV) occ=1.000 0.4551676E-01 ( 1.239eV) occ=1.000 0.2223337E-01 ( 0.605eV) occ=1.000 -0.6393782E-01 ( -1.740eV) occ=1.000 -0.1203071E+00 ( -3.274eV) occ=1.000 -0.5262856E+00 ( -14.321eV) occ=1.000 -0.5514093E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9658702E-01 ( 2.628eV) occ=1.000 0.6568584E-01 ( 1.787eV) occ=1.000 0.4688554E-01 ( 1.276eV) occ=1.000 0.2043774E-01 ( 0.556eV) occ=1.000 -0.6275648E-01 ( -1.708eV) occ=1.000 -0.1209272E+00 ( -3.291eV) occ=1.000 -0.5251652E+00 ( -14.291eV) occ=1.000 -0.5525366E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389819E-01 ( 2.555eV) occ=1.000 0.6723496E-01 ( 1.830eV) occ=1.000 0.5121955E-01 ( 1.394eV) occ=1.000 0.1797632E-01 ( 0.489eV) occ=1.000 -0.6758194E-01 ( -1.839eV) occ=1.000 -0.1171041E+00 ( -3.187eV) occ=1.000 -0.5267818E+00 ( -14.335eV) occ=1.000 -0.5510236E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677947E-01 ( 1.545eV) occ=1.000 0.4503687E-01 ( 1.226eV) occ=1.000 0.4266237E-01 ( 1.161eV) occ=1.000 0.2448599E-02 ( 0.067eV) occ=1.000 -0.8832056E-01 ( -2.403eV) occ=1.000 -0.9080488E-01 ( -2.471eV) occ=1.000 -0.5315445E+00 ( -14.464eV) occ=1.000 -0.5333872E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439027979E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 0.00000 -0.00022) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 -0.00001 0.00022 ) 2 O ( 0.00013 -0.00031 -0.00071 ) 3 O ( -0.00016 0.00033 0.00028 ) 4 H ( 0.00008 -0.00001 0.00105 ) 5 H ( 0.00002 0.00003 0.00054 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.151283E-02 |F|/nion = 0.302565E-03 max|Fatom|= 0.105437E-02 ( 0.054eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00007 -0.00005 0.00000 ) ( -0.00002 -0.00003 -0.00002 ) ( 0.00000 -0.00002 0.00008 ) =================================================== |S| = 0.12048E-03 pressure = -.677E-05 au = -.199E-02 Mbar = -.199E+00 GPa = -.197E+04 atm dE/da = -0.00005 dE/db = -0.00003 dE/dc = 0.00008 dE/dalpha = 0.00013 dE/dbeta = 0.00000 dE/dgamma = 0.00028 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259370E+01 main loop : 0.374219E+01 epilogue : 0.391119E+00 total : 0.672701E+01 cputime/step: 0.110064E+00 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.130817E+00 0.384755E-02 dot products : 0.686149E+00 0.201808E-01 geodesic : 0.957298E-01 0.281558E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.178383E+00 0.524655E-02 local pseudopotentials : 0.229311E-02 0.674444E-04 non-local pseudopotentials : 0.812919E-01 0.239094E-02 hartree potentials : 0.268149E-02 0.788674E-04 ion-ion interaction : 0.190933E-01 0.561567E-03 structure factors : 0.304291E-02 0.894973E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.124355E+00 0.365749E-02 queue fft : 0.576838E+00 0.169658E-01 queue fft (serial) : 0.136094E+00 0.400278E-02 queue fft (message passing): 0.429631E+00 0.126362E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:12 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 70 -34.39027979 1.4D-07 0.00892 0.00275 0.00008 0.00019 818.1 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:12 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.140926E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.041 -0.078 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.526 beta= 89.498 gamma= 120.089 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64267629 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:14 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027454E+02 -0.12763E-05 0.77881E-04 20 -0.3439027786E+02 -0.43760E-07 0.17269E-06 30 -0.3439027789E+02 -0.31884E-07 0.40188E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027789E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064287020E+01 ( -0.25804E+00/electron) hartree energy : 0.1088199078E+02 ( 0.13602E+01/electron) exc-corr energy : -0.8633162529E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374972743E+02 ( -0.47499E+01/ion) K.S. kinetic energy : 0.2430961575E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159414931E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1959687628E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2176398157E+02 ( 0.27205E+01/electron) K.S. V_xc energy : -0.1093888987E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122496247E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.186> orbital energies: 0.5683113E-01 ( 1.546eV) occ=1.000 0.4506871E-01 ( 1.226eV) occ=1.000 0.4274125E-01 ( 1.163eV) occ=1.000 0.2512207E-02 ( 0.068eV) occ=1.000 -0.8831219E-01 ( -2.403eV) occ=1.000 -0.9072770E-01 ( -2.469eV) occ=1.000 -0.5315127E+00 ( -14.463eV) occ=1.000 -0.5333141E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9620862E-01 ( 2.618eV) occ=1.000 0.6544665E-01 ( 1.781eV) occ=1.000 0.4551949E-01 ( 1.239eV) occ=1.000 0.2238378E-01 ( 0.609eV) occ=1.000 -0.6393129E-01 ( -1.740eV) occ=1.000 -0.1202471E+00 ( -3.272eV) occ=1.000 -0.5262587E+00 ( -14.320eV) occ=1.000 -0.5513305E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9499519E-01 ( 2.585eV) occ=1.000 0.6725598E-01 ( 1.830eV) occ=1.000 0.5149354E-01 ( 1.401eV) occ=1.000 0.1513328E-01 ( 0.412eV) occ=1.000 -0.6514655E-01 ( -1.773eV) occ=1.000 -0.1170884E+00 ( -3.186eV) occ=1.000 -0.5266651E+00 ( -14.331eV) occ=1.000 -0.5512698E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9397437E-01 ( 2.557eV) occ=1.000 0.6726831E-01 ( 1.830eV) occ=1.000 0.5127218E-01 ( 1.395eV) occ=1.000 0.1789773E-01 ( 0.487eV) occ=1.000 -0.6734970E-01 ( -1.833eV) occ=1.000 -0.1171032E+00 ( -3.187eV) occ=1.000 -0.5267291E+00 ( -14.333eV) occ=1.000 -0.5509769E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059963E+00 ( 2.884eV) occ=1.000 0.1047603E+00 ( 2.851eV) occ=1.000 0.8331337E-01 ( 2.267eV) occ=1.000 0.8289871E-01 ( 2.256eV) occ=1.000 -0.3904290E-01 ( -1.062eV) occ=1.000 -0.1412805E+00 ( -3.844eV) occ=1.000 -0.5294870E+00 ( -14.408eV) occ=1.000 -0.5725300E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620889E-01 ( 2.618eV) occ=1.000 0.6545498E-01 ( 1.781eV) occ=1.000 0.4559992E-01 ( 1.241eV) occ=1.000 0.2231664E-01 ( 0.607eV) occ=1.000 -0.6393761E-01 ( -1.740eV) occ=1.000 -0.1202456E+00 ( -3.272eV) occ=1.000 -0.5262157E+00 ( -14.319eV) occ=1.000 -0.5513715E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9672528E-01 ( 2.632eV) occ=1.000 0.6582733E-01 ( 1.791eV) occ=1.000 0.4685397E-01 ( 1.275eV) occ=1.000 0.2049223E-01 ( 0.558eV) occ=1.000 -0.6263789E-01 ( -1.704eV) occ=1.000 -0.1209402E+00 ( -3.291eV) occ=1.000 -0.5251314E+00 ( -14.290eV) occ=1.000 -0.5524943E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9395428E-01 ( 2.557eV) occ=1.000 0.6728093E-01 ( 1.831eV) occ=1.000 0.5127733E-01 ( 1.395eV) occ=1.000 0.1799026E-01 ( 0.490eV) occ=1.000 -0.6746525E-01 ( -1.836eV) occ=1.000 -0.1170855E+00 ( -3.186eV) occ=1.000 -0.5267236E+00 ( -14.333eV) occ=1.000 -0.5509763E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5682830E-01 ( 1.546eV) occ=1.000 0.4503841E-01 ( 1.226eV) occ=1.000 0.4276884E-01 ( 1.164eV) occ=1.000 0.2510584E-02 ( 0.068eV) occ=1.000 -0.8827726E-01 ( -2.402eV) occ=1.000 -0.9075919E-01 ( -2.470eV) occ=1.000 -0.5315169E+00 ( -14.463eV) occ=1.000 -0.5333095E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439027789E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258704E+01 main loop : 0.145569E+01 epilogue : 0.388818E+00 total : 0.443155E+01 cputime/step: 0.303269E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.173412E+00 0.361276E-02 dot products : 0.375854E+00 0.783029E-02 geodesic : 0.140111E+00 0.291899E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.245666E+00 0.511805E-02 local pseudopotentials : 0.122070E-03 0.254313E-05 non-local pseudopotentials : 0.804813E-01 0.167669E-02 hartree potentials : 0.366735E-02 0.764032E-04 ion-ion interaction : 0.540590E-02 0.112623E-03 structure factors : 0.325250E-02 0.677604E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.164797E+00 0.343327E-02 queue fft : 0.815202E+00 0.169834E-01 queue fft (serial) : 0.192320E+00 0.400667E-02 queue fft (message passing): 0.606923E+00 0.126442E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:16 2012 <<< Line search: step= 0.50 grad=-5.1D-06 hess= 1.8D-05 energy= -34.390278 mode=bracket new step= 0.14 predicted energy= -34.390280 -------- Step 71 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02278627 -0.04319643 4.48698248 2 O 8.0000 0.88466745 1.54559614 1.03990062 3 O 8.0000 1.80321403 -0.05281738 3.44784166 4 H 1.0000 0.88794641 1.52756524 1.98384326 5 H 1.0000 1.79088503 -0.03998513 2.50240641 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.043 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.550 beta= 89.475 gamma= 120.075 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:16 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.138683E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.081 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.550 beta= 89.475 gamma= 120.075 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64270677 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:19 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027630E+02 -0.68766E-06 0.39618E-04 20 -0.3439027789E+02 -0.88440E-07 0.72261E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027789E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064927486E+01 ( -0.25812E+00/electron) hartree energy : 0.1088307180E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633066196E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374797421E+02 ( -0.47496E+01/ion) K.S. kinetic energy : 0.2430916932E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159504153E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1959504703E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176614359E+02 ( 0.27208E+01/electron) K.S. V_xc energy : -0.1093876179E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121866568E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5679481E-01 ( 1.545eV) occ=1.000 0.4505890E-01 ( 1.226eV) occ=1.000 0.4267275E-01 ( 1.161eV) occ=1.000 0.2467945E-02 ( 0.067eV) occ=1.000 -0.8835303E-01 ( -2.404eV) occ=1.000 -0.9075109E-01 ( -2.469eV) occ=1.000 -0.5315363E+00 ( -14.464eV) occ=1.000 -0.5333672E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9617348E-01 ( 2.617eV) occ=1.000 0.6540860E-01 ( 1.780eV) occ=1.000 0.4545002E-01 ( 1.237eV) occ=1.000 0.2234654E-01 ( 0.608eV) occ=1.000 -0.6393283E-01 ( -1.740eV) occ=1.000 -0.1202969E+00 ( -3.273eV) occ=1.000 -0.5263138E+00 ( -14.322eV) occ=1.000 -0.5513543E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9490811E-01 ( 2.583eV) occ=1.000 0.6714413E-01 ( 1.827eV) occ=1.000 0.5146105E-01 ( 1.400eV) occ=1.000 0.1507954E-01 ( 0.410eV) occ=1.000 -0.6510778E-01 ( -1.772eV) occ=1.000 -0.1171349E+00 ( -3.187eV) occ=1.000 -0.5267121E+00 ( -14.333eV) occ=1.000 -0.5512818E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394137E-01 ( 2.556eV) occ=1.000 0.6723257E-01 ( 1.830eV) occ=1.000 0.5122732E-01 ( 1.394eV) occ=1.000 0.1786151E-01 ( 0.486eV) occ=1.000 -0.6740141E-01 ( -1.834eV) occ=1.000 -0.1171296E+00 ( -3.187eV) occ=1.000 -0.5267679E+00 ( -14.334eV) occ=1.000 -0.5510146E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059077E+00 ( 2.882eV) occ=1.000 0.1047320E+00 ( 2.850eV) occ=1.000 0.8327142E-01 ( 2.266eV) occ=1.000 0.8280835E-01 ( 2.253eV) occ=1.000 -0.3906870E-01 ( -1.063eV) occ=1.000 -0.1413048E+00 ( -3.845eV) occ=1.000 -0.5295296E+00 ( -14.409eV) occ=1.000 -0.5725477E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9618165E-01 ( 2.617eV) occ=1.000 0.6541854E-01 ( 1.780eV) occ=1.000 0.4553949E-01 ( 1.239eV) occ=1.000 0.2225718E-01 ( 0.606eV) occ=1.000 -0.6393838E-01 ( -1.740eV) occ=1.000 -0.1202900E+00 ( -3.273eV) occ=1.000 -0.5262664E+00 ( -14.321eV) occ=1.000 -0.5513992E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9662538E-01 ( 2.629eV) occ=1.000 0.6572617E-01 ( 1.789eV) occ=1.000 0.4687562E-01 ( 1.276eV) occ=1.000 0.2045341E-01 ( 0.557eV) occ=1.000 -0.6272317E-01 ( -1.707eV) occ=1.000 -0.1209314E+00 ( -3.291eV) occ=1.000 -0.5251563E+00 ( -14.290eV) occ=1.000 -0.5525252E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391356E-01 ( 2.556eV) occ=1.000 0.6724899E-01 ( 1.830eV) occ=1.000 0.5123511E-01 ( 1.394eV) occ=1.000 0.1798022E-01 ( 0.489eV) occ=1.000 -0.6754918E-01 ( -1.838eV) occ=1.000 -0.1170987E+00 ( -3.186eV) occ=1.000 -0.5267659E+00 ( -14.334eV) occ=1.000 -0.5510108E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5679264E-01 ( 1.545eV) occ=1.000 0.4503199E-01 ( 1.225eV) occ=1.000 0.4269706E-01 ( 1.162eV) occ=1.000 0.2466215E-02 ( 0.067eV) occ=1.000 -0.8830893E-01 ( -2.403eV) occ=1.000 -0.9079212E-01 ( -2.471eV) occ=1.000 -0.5315376E+00 ( -14.464eV) occ=1.000 -0.5333654E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439027789E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00025) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 -0.00001 0.00037 ) 2 O ( 0.00014 -0.00031 -0.00086 ) 3 O ( -0.00017 0.00032 0.00020 ) 4 H ( 0.00008 -0.00003 0.00117 ) 5 H ( 0.00001 0.00004 0.00061 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.170498E-02 |F|/nion = 0.340996E-03 max|Fatom|= 0.116926E-02 ( 0.060eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00008 -0.00007 -0.00001 ) ( -0.00003 -0.00004 0.00000 ) ( -0.00002 -0.00001 0.00007 ) =================================================== |S| = 0.14246E-03 pressure = -.167E-04 au = -.491E-02 Mbar = -.491E+00 GPa = -.485E+04 atm dE/da = -0.00005 dE/db = -0.00004 dE/dc = 0.00007 dE/dalpha = 0.00006 dE/dbeta = 0.00009 dE/dgamma = 0.00041 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257805E+01 main loop : 0.457613E+01 epilogue : 0.383592E+00 total : 0.753777E+01 cputime/step: 0.123679E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.142421E+00 0.384920E-02 dot products : 0.696630E+00 0.188278E-01 geodesic : 0.103805E+00 0.280554E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.193263E+00 0.522333E-02 local pseudopotentials : 0.220633E-02 0.596304E-04 non-local pseudopotentials : 0.896335E-01 0.242253E-02 hartree potentials : 0.289845E-02 0.783366E-04 ion-ion interaction : 0.190759E-01 0.515564E-03 structure factors : 0.326583E-02 0.882657E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.134823E+00 0.364386E-02 queue fft : 0.628031E+00 0.169738E-01 queue fft (serial) : 0.148694E+00 0.401875E-02 queue fft (message passing): 0.466999E+00 0.126216E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:24 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 71 -34.39027789 1.9D-06 0.00989 0.00311 0.00008 0.00017 830.1 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:24 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.041 -0.077 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.523 beta= 89.498 gamma= 120.088 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64268380 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027587E+02 -0.87998E-06 0.51780E-04 20 -0.3439027808E+02 -0.28974E-07 0.11830E-06 30 -0.3439027810E+02 -0.20927E-07 0.26536E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027810E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064366560E+01 ( -0.25805E+00/electron) hartree energy : 0.1088205251E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633171979E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374959089E+02 ( -0.47499E+01/ion) K.S. kinetic energy : 0.2430969757E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159421118E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1959765351E+01 ( -0.24497E+00/electron) K.S. V_Hart energy : 0.2176410502E+02 ( 0.27205E+01/electron) K.S. V_xc energy : -0.1093890384E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122504853E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5682808E-01 ( 1.546eV) occ=1.000 0.4506177E-01 ( 1.226eV) occ=1.000 0.4274340E-01 ( 1.163eV) occ=1.000 0.2512579E-02 ( 0.068eV) occ=1.000 -0.8832208E-01 ( -2.403eV) occ=1.000 -0.9072965E-01 ( -2.469eV) occ=1.000 -0.5315268E+00 ( -14.464eV) occ=1.000 -0.5333209E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9620467E-01 ( 2.618eV) occ=1.000 0.6544773E-01 ( 1.781eV) occ=1.000 0.4551817E-01 ( 1.239eV) occ=1.000 0.2238621E-01 ( 0.609eV) occ=1.000 -0.6394206E-01 ( -1.740eV) occ=1.000 -0.1202529E+00 ( -3.272eV) occ=1.000 -0.5262645E+00 ( -14.320eV) occ=1.000 -0.5513444E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9499028E-01 ( 2.585eV) occ=1.000 0.6725377E-01 ( 1.830eV) occ=1.000 0.5149130E-01 ( 1.401eV) occ=1.000 0.1513447E-01 ( 0.412eV) occ=1.000 -0.6516155E-01 ( -1.773eV) occ=1.000 -0.1170891E+00 ( -3.186eV) occ=1.000 -0.5266724E+00 ( -14.332eV) occ=1.000 -0.5512807E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9397452E-01 ( 2.557eV) occ=1.000 0.6727101E-01 ( 1.831eV) occ=1.000 0.5126913E-01 ( 1.395eV) occ=1.000 0.1789112E-01 ( 0.487eV) occ=1.000 -0.6735373E-01 ( -1.833eV) occ=1.000 -0.1171113E+00 ( -3.187eV) occ=1.000 -0.5267368E+00 ( -14.333eV) occ=1.000 -0.5509888E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059917E+00 ( 2.884eV) occ=1.000 0.1047582E+00 ( 2.851eV) occ=1.000 0.8331568E-01 ( 2.267eV) occ=1.000 0.8289870E-01 ( 2.256eV) occ=1.000 -0.3905715E-01 ( -1.063eV) occ=1.000 -0.1412838E+00 ( -3.845eV) occ=1.000 -0.5294937E+00 ( -14.408eV) occ=1.000 -0.5725404E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620951E-01 ( 2.618eV) occ=1.000 0.6545691E-01 ( 1.781eV) occ=1.000 0.4559594E-01 ( 1.241eV) occ=1.000 0.2231302E-01 ( 0.607eV) occ=1.000 -0.6394905E-01 ( -1.740eV) occ=1.000 -0.1202476E+00 ( -3.272eV) occ=1.000 -0.5262256E+00 ( -14.319eV) occ=1.000 -0.5513817E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9672127E-01 ( 2.632eV) occ=1.000 0.6582440E-01 ( 1.791eV) occ=1.000 0.4684349E-01 ( 1.275eV) occ=1.000 0.2049644E-01 ( 0.558eV) occ=1.000 -0.6264301E-01 ( -1.705eV) occ=1.000 -0.1209452E+00 ( -3.291eV) occ=1.000 -0.5251411E+00 ( -14.290eV) occ=1.000 -0.5525032E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9395201E-01 ( 2.557eV) occ=1.000 0.6728095E-01 ( 1.831eV) occ=1.000 0.5127657E-01 ( 1.395eV) occ=1.000 0.1798335E-01 ( 0.489eV) occ=1.000 -0.6747117E-01 ( -1.836eV) occ=1.000 -0.1170886E+00 ( -3.186eV) occ=1.000 -0.5267338E+00 ( -14.333eV) occ=1.000 -0.5509865E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5682568E-01 ( 1.546eV) occ=1.000 0.4503296E-01 ( 1.225eV) occ=1.000 0.4276961E-01 ( 1.164eV) occ=1.000 0.2510867E-02 ( 0.068eV) occ=1.000 -0.8828390E-01 ( -2.402eV) occ=1.000 -0.9076467E-01 ( -2.470eV) occ=1.000 -0.5315292E+00 ( -14.464eV) occ=1.000 -0.5333181E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439027810E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.274037E+01 main loop : 0.144609E+01 epilogue : 0.385302E+00 total : 0.457176E+01 cputime/step: 0.301268E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.172380E+00 0.359125E-02 dot products : 0.367562E+00 0.765755E-02 geodesic : 0.134717E+00 0.280660E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.245508E+00 0.511474E-02 local pseudopotentials : 0.123024E-03 0.256300E-05 non-local pseudopotentials : 0.806494E-01 0.168020E-02 hartree potentials : 0.364757E-02 0.759910E-04 ion-ion interaction : 0.539112E-02 0.112315E-03 structure factors : 0.326680E-02 0.680584E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.165094E+00 0.343945E-02 queue fft : 0.812503E+00 0.169272E-01 queue fft (serial) : 0.192716E+00 0.401492E-02 queue fft (message passing): 0.604032E+00 0.125840E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:28 2012 <<< Line search: step= 0.25 grad=-9.0D-06 hess= 3.2D-05 energy= -34.390278 mode=downhill new step= 0.14 predicted energy= -34.390279 -------- Step 72 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02232832 -0.04200373 4.48699577 2 O 8.0000 0.88462972 1.54571670 1.04082351 3 O 8.0000 1.80286274 -0.05187082 3.44836837 4 H 1.0000 0.88751609 1.52801697 1.98463472 5 H 1.0000 1.79059679 -0.03984511 2.50289576 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.042 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.535 beta= 89.488 gamma= 120.082 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:28 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.079 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.535 beta= 89.488 gamma= 120.082 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64269409 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027851E+02 -0.18418E-06 0.10430E-04 20 -0.3439027875E+02 -0.95944E-07 0.78104E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:32 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027875E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064595182E+01 ( -0.25807E+00/electron) hartree energy : 0.1088253618E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633128639E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374886465E+02 ( -0.47498E+01/ion) K.S. kinetic energy : 0.2430947881E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159459453E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1959650741E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2176507235E+02 ( 0.27206E+01/electron) K.S. V_xc energy : -0.1093884589E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122203741E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.186> orbital energies: 0.5681472E-01 ( 1.546eV) occ=1.000 0.4505913E-01 ( 1.226eV) occ=1.000 0.4271683E-01 ( 1.162eV) occ=1.000 0.2494348E-02 ( 0.068eV) occ=1.000 -0.8833521E-01 ( -2.404eV) occ=1.000 -0.9073666E-01 ( -2.469eV) occ=1.000 -0.5315333E+00 ( -14.464eV) occ=1.000 -0.5333386E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9619262E-01 ( 2.618eV) occ=1.000 0.6543271E-01 ( 1.781eV) occ=1.000 0.4548897E-01 ( 1.238eV) occ=1.000 0.2237039E-01 ( 0.609eV) occ=1.000 -0.6393627E-01 ( -1.740eV) occ=1.000 -0.1202711E+00 ( -3.273eV) occ=1.000 -0.5262862E+00 ( -14.321eV) occ=1.000 -0.5513484E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9495504E-01 ( 2.584eV) occ=1.000 0.6720698E-01 ( 1.829eV) occ=1.000 0.5147960E-01 ( 1.401eV) occ=1.000 0.1511171E-01 ( 0.411eV) occ=1.000 -0.6513571E-01 ( -1.772eV) occ=1.000 -0.1171080E+00 ( -3.187eV) occ=1.000 -0.5266898E+00 ( -14.332eV) occ=1.000 -0.5512808E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396144E-01 ( 2.557eV) occ=1.000 0.6725639E-01 ( 1.830eV) occ=1.000 0.5125215E-01 ( 1.395eV) occ=1.000 0.1787947E-01 ( 0.487eV) occ=1.000 -0.6737352E-01 ( -1.833eV) occ=1.000 -0.1171179E+00 ( -3.187eV) occ=1.000 -0.5267504E+00 ( -14.334eV) occ=1.000 -0.5510000E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059556E+00 ( 2.883eV) occ=1.000 0.1047483E+00 ( 2.850eV) occ=1.000 0.8329879E-01 ( 2.267eV) occ=1.000 0.8286078E-01 ( 2.255eV) occ=1.000 -0.3906072E-01 ( -1.063eV) occ=1.000 -0.1412917E+00 ( -3.845eV) occ=1.000 -0.5295092E+00 ( -14.409eV) occ=1.000 -0.5725434E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9619889E-01 ( 2.618eV) occ=1.000 0.6544221E-01 ( 1.781eV) occ=1.000 0.4557191E-01 ( 1.240eV) occ=1.000 0.2229013E-01 ( 0.607eV) occ=1.000 -0.6394266E-01 ( -1.740eV) occ=1.000 -0.1202651E+00 ( -3.273eV) occ=1.000 -0.5262435E+00 ( -14.320eV) occ=1.000 -0.5513891E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9667996E-01 ( 2.631eV) occ=1.000 0.6578265E-01 ( 1.790eV) occ=1.000 0.4685935E-01 ( 1.275eV) occ=1.000 0.2047951E-01 ( 0.557eV) occ=1.000 -0.6267741E-01 ( -1.706eV) occ=1.000 -0.1209374E+00 ( -3.291eV) occ=1.000 -0.5251475E+00 ( -14.290eV) occ=1.000 -0.5525127E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9393589E-01 ( 2.556eV) occ=1.000 0.6726795E-01 ( 1.830eV) occ=1.000 0.5125962E-01 ( 1.395eV) occ=1.000 0.1798351E-01 ( 0.489eV) occ=1.000 -0.6750457E-01 ( -1.837eV) occ=1.000 -0.1170924E+00 ( -3.186eV) occ=1.000 -0.5267479E+00 ( -14.334eV) occ=1.000 -0.5509970E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5681240E-01 ( 1.546eV) occ=1.000 0.4503107E-01 ( 1.225eV) occ=1.000 0.4274230E-01 ( 1.163eV) occ=1.000 0.2492632E-02 ( 0.068eV) occ=1.000 -0.8829420E-01 ( -2.403eV) occ=1.000 -0.9077454E-01 ( -2.470eV) occ=1.000 -0.5315353E+00 ( -14.464eV) occ=1.000 -0.5333362E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439027875E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00021) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00000 0.00051 ) 2 O ( 0.00014 -0.00031 -0.00110 ) 3 O ( -0.00019 0.00031 0.00022 ) 4 H ( 0.00008 -0.00006 0.00125 ) 5 H ( -0.00001 0.00006 0.00060 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.192502E-02 |F|/nion = 0.385005E-03 max|Fatom|= 0.125356E-02 ( 0.064eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4305 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4305 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4305 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00010 -0.00009 -0.00002 ) ( -0.00005 -0.00004 0.00001 ) ( -0.00003 0.00000 0.00006 ) =================================================== |S| = 0.16294E-03 pressure = -.263E-04 au = -.774E-02 Mbar = -.774E+00 GPa = -.764E+04 atm dE/da = -0.00006 dE/db = -0.00004 dE/dc = 0.00006 dE/dalpha = -0.00001 dE/dbeta = 0.00016 dE/dgamma = 0.00052 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259060E+01 main loop : 0.358368E+01 epilogue : 0.392806E+00 total : 0.656709E+01 cputime/step: 0.123575E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.112722E+00 0.388695E-02 dot products : 0.663281E+00 0.228718E-01 geodesic : 0.776427E-01 0.267733E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.152633E+00 0.526321E-02 local pseudopotentials : 0.148225E-02 0.511120E-04 non-local pseudopotentials : 0.738084E-01 0.254512E-02 hartree potentials : 0.223160E-02 0.769516E-04 ion-ion interaction : 0.191152E-01 0.659145E-03 structure factors : 0.277922E-02 0.958352E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.108137E+00 0.372886E-02 queue fft : 0.490981E+00 0.169304E-01 queue fft (serial) : 0.116578E+00 0.401992E-02 queue fft (message passing): 0.364884E+00 0.125822E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:35 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 72 -34.39027875 -8.6D-07 0.01060 0.00352 0.00012 0.00026 841.3 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:35 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.074 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.499 beta= 89.514 gamma= 120.085 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64271856 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:37 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027253E+02 -0.19221E-05 0.11339E-03 20 -0.3439027763E+02 -0.69658E-07 0.29563E-06 30 -0.3439027768E+02 -0.50989E-07 0.59133E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:39 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027768E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064598109E+01 ( -0.25807E+00/electron) hartree energy : 0.1088219108E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633198076E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374923484E+02 ( -0.47498E+01/ion) K.S. kinetic energy : 0.2430995942E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159435745E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1960029980E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2176438216E+02 ( 0.27205E+01/electron) K.S. V_xc energy : -0.1093894442E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122564477E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5682107E-01 ( 1.546eV) occ=1.000 0.4504971E-01 ( 1.226eV) occ=1.000 0.4274660E-01 ( 1.163eV) occ=1.000 0.2513996E-02 ( 0.068eV) occ=1.000 -0.8834565E-01 ( -2.404eV) occ=1.000 -0.9074181E-01 ( -2.469eV) occ=1.000 -0.5315612E+00 ( -14.465eV) occ=1.000 -0.5333529E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9619601E-01 ( 2.618eV) occ=1.000 0.6544899E-01 ( 1.781eV) occ=1.000 0.4554010E-01 ( 1.239eV) occ=1.000 0.2238141E-01 ( 0.609eV) occ=1.000 -0.6399434E-01 ( -1.741eV) occ=1.000 -0.1202579E+00 ( -3.272eV) occ=1.000 -0.5262752E+00 ( -14.321eV) occ=1.000 -0.5513950E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9498215E-01 ( 2.585eV) occ=1.000 0.6725155E-01 ( 1.830eV) occ=1.000 0.5148586E-01 ( 1.401eV) occ=1.000 0.1515918E-01 ( 0.413eV) occ=1.000 -0.6524973E-01 ( -1.776eV) occ=1.000 -0.1170728E+00 ( -3.186eV) occ=1.000 -0.5266887E+00 ( -14.332eV) occ=1.000 -0.5513211E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9397561E-01 ( 2.557eV) occ=1.000 0.6727508E-01 ( 1.831eV) occ=1.000 0.5126516E-01 ( 1.395eV) occ=1.000 0.1787228E-01 ( 0.486eV) occ=1.000 -0.6736043E-01 ( -1.833eV) occ=1.000 -0.1171374E+00 ( -3.187eV) occ=1.000 -0.5267634E+00 ( -14.334eV) occ=1.000 -0.5510252E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059879E+00 ( 2.884eV) occ=1.000 0.1047519E+00 ( 2.850eV) occ=1.000 0.8331808E-01 ( 2.267eV) occ=1.000 0.8290016E-01 ( 2.256eV) occ=1.000 -0.3910252E-01 ( -1.064eV) occ=1.000 -0.1412918E+00 ( -3.845eV) occ=1.000 -0.5295113E+00 ( -14.409eV) occ=1.000 -0.5725751E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620782E-01 ( 2.618eV) occ=1.000 0.6545974E-01 ( 1.781eV) occ=1.000 0.4560153E-01 ( 1.241eV) occ=1.000 0.2231005E-01 ( 0.607eV) occ=1.000 -0.6400099E-01 ( -1.742eV) occ=1.000 -0.1202486E+00 ( -3.272eV) occ=1.000 -0.5262513E+00 ( -14.320eV) occ=1.000 -0.5514189E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9672189E-01 ( 2.632eV) occ=1.000 0.6581520E-01 ( 1.791eV) occ=1.000 0.4678283E-01 ( 1.273eV) occ=1.000 0.2051621E-01 ( 0.558eV) occ=1.000 -0.6262604E-01 ( -1.704eV) occ=1.000 -0.1209745E+00 ( -3.292eV) occ=1.000 -0.5251779E+00 ( -14.291eV) occ=1.000 -0.5525262E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9395341E-01 ( 2.557eV) occ=1.000 0.6727613E-01 ( 1.831eV) occ=1.000 0.5127702E-01 ( 1.395eV) occ=1.000 0.1794097E-01 ( 0.488eV) occ=1.000 -0.6745336E-01 ( -1.836eV) occ=1.000 -0.1171121E+00 ( -3.187eV) occ=1.000 -0.5267642E+00 ( -14.334eV) occ=1.000 -0.5510205E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5681783E-01 ( 1.546eV) occ=1.000 0.4502384E-01 ( 1.225eV) occ=1.000 0.4276842E-01 ( 1.164eV) occ=1.000 0.2512064E-02 ( 0.068eV) occ=1.000 -0.8831182E-01 ( -2.403eV) occ=1.000 -0.9077569E-01 ( -2.470eV) occ=1.000 -0.5315605E+00 ( -14.465eV) occ=1.000 -0.5333534E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439027768E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.265807E+01 main loop : 0.147277E+01 epilogue : 0.387728E+00 total : 0.451857E+01 cputime/step: 0.300566E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.177935E+00 0.363132E-02 dot products : 0.368229E+00 0.751488E-02 geodesic : 0.136115E+00 0.277786E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.250412E+00 0.511045E-02 local pseudopotentials : 0.123978E-03 0.253016E-05 non-local pseudopotentials : 0.815673E-01 0.166464E-02 hartree potentials : 0.372624E-02 0.760458E-04 ion-ion interaction : 0.545812E-02 0.111390E-03 structure factors : 0.331306E-02 0.676134E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168225E+00 0.343316E-02 queue fft : 0.828628E+00 0.169108E-01 queue fft (serial) : 0.196588E+00 0.401200E-02 queue fft (message passing): 0.615695E+00 0.125652E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:39 2012 <<< Line search: step= 0.70 grad=-5.1D-06 hess= 9.4D-06 energy= -34.390278 mode=bracket new step= 0.27 predicted energy= -34.390279 -------- Step 73 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02209844 -0.04090084 4.48710188 2 O 8.0000 0.88473973 1.54593226 1.04176810 3 O 8.0000 1.80281501 -0.05076977 3.44891952 4 H 1.0000 0.88723319 1.52850367 1.98550635 5 H 1.0000 1.79053043 -0.03955450 2.50350275 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.041 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.521 beta= 89.498 gamma= 120.083 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:39 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.124728E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.041 -0.077 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.521 beta= 89.498 gamma= 120.083 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64270345 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:42 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027621E+02 -0.78328E-06 0.43026E-04 20 -0.3439027808E+02 -0.73792E-07 0.92572E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:43 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027808E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064623693E+01 ( -0.25808E+00/electron) hartree energy : 0.1088237497E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633151691E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374900556E+02 ( -0.47498E+01/ion) K.S. kinetic energy : 0.2430964461E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159449402E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1959789739E+01 ( -0.24497E+00/electron) K.S. V_Hart energy : 0.2176474995E+02 ( 0.27206E+01/electron) K.S. V_xc energy : -0.1093887784E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122357686E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5681501E-01 ( 1.546eV) occ=1.000 0.4504579E-01 ( 1.226eV) occ=1.000 0.4273417E-01 ( 1.163eV) occ=1.000 0.2500876E-02 ( 0.068eV) occ=1.000 -0.8834293E-01 ( -2.404eV) occ=1.000 -0.9073861E-01 ( -2.469eV) occ=1.000 -0.5315515E+00 ( -14.464eV) occ=1.000 -0.5333394E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9619093E-01 ( 2.618eV) occ=1.000 0.6543779E-01 ( 1.781eV) occ=1.000 0.4550633E-01 ( 1.238eV) occ=1.000 0.2237321E-01 ( 0.609eV) occ=1.000 -0.6396034E-01 ( -1.740eV) occ=1.000 -0.1202677E+00 ( -3.273eV) occ=1.000 -0.5262839E+00 ( -14.321eV) occ=1.000 -0.5513671E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9496241E-01 ( 2.584eV) occ=1.000 0.6722304E-01 ( 1.829eV) occ=1.000 0.5147941E-01 ( 1.401eV) occ=1.000 0.1512889E-01 ( 0.412eV) occ=1.000 -0.6518126E-01 ( -1.774eV) occ=1.000 -0.1170963E+00 ( -3.186eV) occ=1.000 -0.5266913E+00 ( -14.332eV) occ=1.000 -0.5512971E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396372E-01 ( 2.557eV) occ=1.000 0.6726253E-01 ( 1.830eV) occ=1.000 0.5125482E-01 ( 1.395eV) occ=1.000 0.1787546E-01 ( 0.486eV) occ=1.000 -0.6737032E-01 ( -1.833eV) occ=1.000 -0.1171271E+00 ( -3.187eV) occ=1.000 -0.5267573E+00 ( -14.334eV) occ=1.000 -0.5510104E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059646E+00 ( 2.883eV) occ=1.000 0.1047462E+00 ( 2.850eV) occ=1.000 0.8330533E-01 ( 2.267eV) occ=1.000 0.8287496E-01 ( 2.255eV) occ=1.000 -0.3907896E-01 ( -1.063eV) occ=1.000 -0.1412933E+00 ( -3.845eV) occ=1.000 -0.5295118E+00 ( -14.409eV) occ=1.000 -0.5725564E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9619926E-01 ( 2.618eV) occ=1.000 0.6544780E-01 ( 1.781eV) occ=1.000 0.4558074E-01 ( 1.240eV) occ=1.000 0.2229688E-01 ( 0.607eV) occ=1.000 -0.6396708E-01 ( -1.741eV) occ=1.000 -0.1202603E+00 ( -3.272eV) occ=1.000 -0.5262484E+00 ( -14.320eV) occ=1.000 -0.5514013E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9669309E-01 ( 2.631eV) occ=1.000 0.6579400E-01 ( 1.790eV) occ=1.000 0.4682760E-01 ( 1.274eV) occ=1.000 0.2049251E-01 ( 0.558eV) occ=1.000 -0.6265976E-01 ( -1.705eV) occ=1.000 -0.1209532E+00 ( -3.291eV) occ=1.000 -0.5251611E+00 ( -14.290eV) occ=1.000 -0.5525187E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9393952E-01 ( 2.556eV) occ=1.000 0.6727005E-01 ( 1.831eV) occ=1.000 0.5126370E-01 ( 1.395eV) occ=1.000 0.1796630E-01 ( 0.489eV) occ=1.000 -0.6748713E-01 ( -1.836eV) occ=1.000 -0.1171014E+00 ( -3.187eV) occ=1.000 -0.5267561E+00 ( -14.334eV) occ=1.000 -0.5510067E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5681294E-01 ( 1.546eV) occ=1.000 0.4501870E-01 ( 1.225eV) occ=1.000 0.4275874E-01 ( 1.164eV) occ=1.000 0.2499090E-02 ( 0.068eV) occ=1.000 -0.8830333E-01 ( -2.403eV) occ=1.000 -0.9077528E-01 ( -2.470eV) occ=1.000 -0.5315524E+00 ( -14.464eV) occ=1.000 -0.5333380E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439027808E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00023) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00001 0.00067 ) 2 O ( 0.00013 -0.00032 -0.00128 ) 3 O ( -0.00020 0.00030 0.00016 ) 4 H ( 0.00009 -0.00008 0.00127 ) 5 H ( -0.00002 0.00009 0.00051 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.206755E-02 |F|/nion = 0.413509E-03 max|Fatom|= 0.132450E-02 ( 0.068eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00009 -0.00009 -0.00002 ) ( -0.00006 -0.00004 0.00003 ) ( -0.00004 0.00003 0.00005 ) =================================================== |S| = 0.16622E-03 pressure = -.241E-04 au = -.710E-02 Mbar = -.710E+00 GPa = -.700E+04 atm dE/da = -0.00005 dE/db = -0.00004 dE/dc = 0.00005 dE/dalpha = -0.00017 dE/dbeta = 0.00024 dE/dgamma = 0.00053 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257980E+01 main loop : 0.386153E+01 epilogue : 0.385591E+00 total : 0.682692E+01 cputime/step: 0.990136E-01 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.151239E+00 0.387792E-02 dot products : 0.698505E+00 0.179104E-01 geodesic : 0.110155E+00 0.282448E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.203121E+00 0.520823E-02 local pseudopotentials : 0.151014E-02 0.387216E-04 non-local pseudopotentials : 0.894773E-01 0.229429E-02 hartree potentials : 0.305152E-02 0.782441E-04 ion-ion interaction : 0.190842E-01 0.489339E-03 structure factors : 0.330446E-02 0.847297E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.140898E+00 0.361276E-02 queue fft : 0.659344E+00 0.169063E-01 queue fft (serial) : 0.157268E+00 0.403252E-02 queue fft (message passing): 0.489159E+00 0.125425E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:46 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 73 -34.39027808 6.7D-07 0.01082 0.00379 0.00011 0.00024 852.7 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:46 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.076 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.512 beta= 89.500 gamma= 120.075 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274540 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:49 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027805E+02 -0.41705E-06 0.22951E-04 20 -0.3439027891E+02 -0.78024E-07 0.44100E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:50 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027891E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065016061E+01 ( -0.25813E+00/electron) hartree energy : 0.1088278295E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633130981E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374820721E+02 ( -0.47496E+01/ion) K.S. kinetic energy : 0.2430970702E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159485485E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1959978150E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2176556590E+02 ( 0.27207E+01/electron) K.S. V_xc energy : -0.1093885829E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122237047E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5679649E-01 ( 1.546eV) occ=1.000 0.4502399E-01 ( 1.225eV) occ=1.000 0.4272212E-01 ( 1.163eV) occ=1.000 0.2488147E-02 ( 0.068eV) occ=1.000 -0.8838097E-01 ( -2.405eV) occ=1.000 -0.9075185E-01 ( -2.470eV) occ=1.000 -0.5315886E+00 ( -14.465eV) occ=1.000 -0.5333765E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617524E-01 ( 2.617eV) occ=1.000 0.6542886E-01 ( 1.780eV) occ=1.000 0.4550010E-01 ( 1.238eV) occ=1.000 0.2235318E-01 ( 0.608eV) occ=1.000 -0.6400682E-01 ( -1.742eV) occ=1.000 -0.1202852E+00 ( -3.273eV) occ=1.000 -0.5263092E+00 ( -14.322eV) occ=1.000 -0.5514127E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9492193E-01 ( 2.583eV) occ=1.000 0.6718217E-01 ( 1.828eV) occ=1.000 0.5146628E-01 ( 1.400eV) occ=1.000 0.1513478E-01 ( 0.412eV) occ=1.000 -0.6524992E-01 ( -1.776eV) occ=1.000 -0.1170904E+00 ( -3.186eV) occ=1.000 -0.5267184E+00 ( -14.333eV) occ=1.000 -0.5513301E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9395471E-01 ( 2.557eV) occ=1.000 0.6725699E-01 ( 1.830eV) occ=1.000 0.5123563E-01 ( 1.394eV) occ=1.000 0.1784564E-01 ( 0.486eV) occ=1.000 -0.6739169E-01 ( -1.834eV) occ=1.000 -0.1171590E+00 ( -3.188eV) occ=1.000 -0.5267879E+00 ( -14.335eV) occ=1.000 -0.5510510E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059253E+00 ( 2.882eV) occ=1.000 0.1047362E+00 ( 2.850eV) occ=1.000 0.8329728E-01 ( 2.267eV) occ=1.000 0.8284716E-01 ( 2.254eV) occ=1.000 -0.3912798E-01 ( -1.065eV) occ=1.000 -0.1413067E+00 ( -3.845eV) occ=1.000 -0.5295361E+00 ( -14.410eV) occ=1.000 -0.5725888E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9619029E-01 ( 2.617eV) occ=1.000 0.6544040E-01 ( 1.781eV) occ=1.000 0.4556463E-01 ( 1.240eV) occ=1.000 0.2227313E-01 ( 0.606eV) occ=1.000 -0.6401297E-01 ( -1.742eV) occ=1.000 -0.1202738E+00 ( -3.273eV) occ=1.000 -0.5262838E+00 ( -14.321eV) occ=1.000 -0.5514379E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9665418E-01 ( 2.630eV) occ=1.000 0.6575205E-01 ( 1.789eV) occ=1.000 0.4678196E-01 ( 1.273eV) occ=1.000 0.2050608E-01 ( 0.558eV) occ=1.000 -0.6267323E-01 ( -1.705eV) occ=1.000 -0.1209777E+00 ( -3.292eV) occ=1.000 -0.5251932E+00 ( -14.291eV) occ=1.000 -0.5525474E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9392880E-01 ( 2.556eV) occ=1.000 0.6725812E-01 ( 1.830eV) occ=1.000 0.5124830E-01 ( 1.395eV) occ=1.000 0.1792453E-01 ( 0.488eV) occ=1.000 -0.6749689E-01 ( -1.837eV) occ=1.000 -0.1171292E+00 ( -3.187eV) occ=1.000 -0.5267902E+00 ( -14.335eV) occ=1.000 -0.5510449E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5679350E-01 ( 1.545eV) occ=1.000 0.4499940E-01 ( 1.225eV) occ=1.000 0.4274271E-01 ( 1.163eV) occ=1.000 0.2486188E-02 ( 0.068eV) occ=1.000 -0.8834297E-01 ( -2.404eV) occ=1.000 -0.9079007E-01 ( -2.471eV) occ=1.000 -0.5315867E+00 ( -14.465eV) occ=1.000 -0.5333781E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439027891E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257484E+01 main loop : 0.102795E+01 epilogue : 0.388860E+00 total : 0.399165E+01 cputime/step: 0.302338E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.122955E+00 0.361633E-02 dot products : 0.311091E+00 0.914973E-02 geodesic : 0.956519E-01 0.281329E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.174082E+00 0.512007E-02 local pseudopotentials : 0.122070E-03 0.359030E-05 non-local pseudopotentials : 0.565021E-01 0.166183E-02 hartree potentials : 0.261235E-02 0.768339E-04 ion-ion interaction : 0.360394E-02 0.105998E-03 structure factors : 0.239634E-02 0.704806E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118166E+00 0.347546E-02 queue fft : 0.577216E+00 0.169769E-01 queue fft (serial) : 0.136043E+00 0.400125E-02 queue fft (message passing): 0.429783E+00 0.126407E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:50 2012 <<< Line search: step= 0.50 grad=-3.9D-06 hess= 4.5D-06 energy= -34.390279 mode=downhill new step= 0.44 predicted energy= -34.390279 -------- Step 74 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02228744 -0.04030074 4.48738703 2 O 8.0000 0.88509501 1.54619293 1.04273555 3 O 8.0000 1.80325287 -0.04975169 3.44943820 4 H 1.0000 0.88719732 1.52885595 1.98653166 5 H 1.0000 1.79080341 -0.03928053 2.50424797 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.040 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.514 beta= 89.500 gamma= 120.076 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:50 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.076 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.514 beta= 89.500 gamma= 120.076 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64273999 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:53 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027918E+02 -0.53118E-08 0.38441E-06 20 -0.3439027919E+02 -0.39269E-08 0.31843E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:19:54 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027919E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064957437E+01 ( -0.25812E+00/electron) hartree energy : 0.1088273859E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633134256E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374831025E+02 ( -0.47497E+01/ion) K.S. kinetic energy : 0.2430970037E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159480948E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1959953436E+01 ( -0.24499E+00/electron) K.S. V_Hart energy : 0.2176547717E+02 ( 0.27207E+01/electron) K.S. V_xc energy : -0.1093886134E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122246282E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5679986E-01 ( 1.546eV) occ=1.000 0.4502805E-01 ( 1.225eV) occ=1.000 0.4272459E-01 ( 1.163eV) occ=1.000 0.2490907E-02 ( 0.068eV) occ=1.000 -0.8837570E-01 ( -2.405eV) occ=1.000 -0.9074928E-01 ( -2.469eV) occ=1.000 -0.5315855E+00 ( -14.465eV) occ=1.000 -0.5333716E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617840E-01 ( 2.617eV) occ=1.000 0.6543120E-01 ( 1.780eV) occ=1.000 0.4550184E-01 ( 1.238eV) occ=1.000 0.2235707E-01 ( 0.608eV) occ=1.000 -0.6400038E-01 ( -1.742eV) occ=1.000 -0.1202823E+00 ( -3.273eV) occ=1.000 -0.5263066E+00 ( -14.322eV) occ=1.000 -0.5514077E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9492856E-01 ( 2.583eV) occ=1.000 0.6718897E-01 ( 1.828eV) occ=1.000 0.5146894E-01 ( 1.401eV) occ=1.000 0.1513469E-01 ( 0.412eV) occ=1.000 -0.6524062E-01 ( -1.775eV) occ=1.000 -0.1170905E+00 ( -3.186eV) occ=1.000 -0.5267156E+00 ( -14.333eV) occ=1.000 -0.5513267E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9395695E-01 ( 2.557eV) occ=1.000 0.6725894E-01 ( 1.830eV) occ=1.000 0.5123934E-01 ( 1.394eV) occ=1.000 0.1785038E-01 ( 0.486eV) occ=1.000 -0.6738831E-01 ( -1.834eV) occ=1.000 -0.1171543E+00 ( -3.188eV) occ=1.000 -0.5267846E+00 ( -14.335eV) occ=1.000 -0.5510466E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059318E+00 ( 2.883eV) occ=1.000 0.1047385E+00 ( 2.850eV) occ=1.000 0.8329947E-01 ( 2.267eV) occ=1.000 0.8285234E-01 ( 2.255eV) occ=1.000 -0.3912136E-01 ( -1.065eV) occ=1.000 -0.1413043E+00 ( -3.845eV) occ=1.000 -0.5295335E+00 ( -14.409eV) occ=1.000 -0.5725856E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9619258E-01 ( 2.618eV) occ=1.000 0.6544255E-01 ( 1.781eV) occ=1.000 0.4556770E-01 ( 1.240eV) occ=1.000 0.2227746E-01 ( 0.606eV) occ=1.000 -0.6400668E-01 ( -1.742eV) occ=1.000 -0.1202714E+00 ( -3.273eV) occ=1.000 -0.5262799E+00 ( -14.321eV) occ=1.000 -0.5514341E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9666065E-01 ( 2.630eV) occ=1.000 0.6575895E-01 ( 1.789eV) occ=1.000 0.4678841E-01 ( 1.273eV) occ=1.000 0.2050547E-01 ( 0.558eV) occ=1.000 -0.6267109E-01 ( -1.705eV) occ=1.000 -0.1209739E+00 ( -3.292eV) occ=1.000 -0.5251897E+00 ( -14.291eV) occ=1.000 -0.5525446E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9393127E-01 ( 2.556eV) occ=1.000 0.6726088E-01 ( 1.830eV) occ=1.000 0.5125160E-01 ( 1.395eV) occ=1.000 0.1793076E-01 ( 0.488eV) occ=1.000 -0.6749507E-01 ( -1.837eV) occ=1.000 -0.1171250E+00 ( -3.187eV) occ=1.000 -0.5267865E+00 ( -14.335eV) occ=1.000 -0.5510409E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5679678E-01 ( 1.546eV) occ=1.000 0.4500300E-01 ( 1.225eV) occ=1.000 0.4274562E-01 ( 1.163eV) occ=1.000 0.2488969E-02 ( 0.068eV) occ=1.000 -0.8833771E-01 ( -2.404eV) occ=1.000 -0.9078742E-01 ( -2.470eV) occ=1.000 -0.5315840E+00 ( -14.465eV) occ=1.000 -0.5333729E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439027919E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 -0.00021) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00004 0.00077 ) 2 O ( 0.00009 -0.00031 -0.00149 ) 3 O ( -0.00021 0.00024 0.00024 ) 4 H ( 0.00011 -0.00008 0.00117 ) 5 H ( -0.00002 0.00012 0.00024 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.213460E-02 |F|/nion = 0.426920E-03 max|Fatom|= 0.152670E-02 ( 0.079eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00005 -0.00006 -0.00002 ) ( -0.00004 -0.00001 0.00004 ) ( -0.00004 0.00004 0.00004 ) =================================================== |S| = 0.12268E-03 pressure = -.537E-05 au = -.158E-02 Mbar = -.158E+00 GPa = -.156E+04 atm dE/da = -0.00002 dE/db = -0.00001 dE/dc = 0.00004 dE/dalpha = -0.00023 dE/dbeta = 0.00022 dE/dgamma = 0.00036 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258749E+01 main loop : 0.349693E+01 epilogue : 0.386498E+00 total : 0.647091E+01 cputime/step: 0.134497E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.102741E+00 0.395159E-02 dot products : 0.663247E+00 0.255095E-01 geodesic : 0.697300E-01 0.268192E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137314E+00 0.528131E-02 local pseudopotentials : 0.152612E-02 0.586968E-04 non-local pseudopotentials : 0.693498E-01 0.266730E-02 hartree potentials : 0.203276E-02 0.781830E-04 ion-ion interaction : 0.191000E-01 0.734613E-03 structure factors : 0.260851E-02 0.100327E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.984408E-01 0.378618E-02 queue fft : 0.440760E+00 0.169523E-01 queue fft (serial) : 0.104613E+00 0.402358E-02 queue fft (message passing): 0.327576E+00 0.125991E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:19:57 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 74 -34.39027919 -1.1D-06 0.01262 0.00391 0.00011 0.00024 863.2 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:19:57 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.139403E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.078 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.530 beta= 89.479 gamma= 120.051 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64282219 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:19:59 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027865E+02 -0.10195E-06 0.39632E-05 20 -0.3439027873E+02 -0.78462E-07 0.14270E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:00 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027873E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065983481E+01 ( -0.25825E+00/electron) hartree energy : 0.1088420291E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633010757E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374578811E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430932743E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159604458E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1960003984E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2176840583E+02 ( 0.27211E+01/electron) K.S. V_xc energy : -0.1093870654E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121523940E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5674238E-01 ( 1.544eV) occ=1.000 0.4497590E-01 ( 1.224eV) occ=1.000 0.4266342E-01 ( 1.161eV) occ=1.000 0.2436633E-02 ( 0.066eV) occ=1.000 -0.8846547E-01 ( -2.407eV) occ=1.000 -0.9077753E-01 ( -2.470eV) occ=1.000 -0.5316528E+00 ( -14.467eV) occ=1.000 -0.5334566E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613425E-01 ( 2.616eV) occ=1.000 0.6538994E-01 ( 1.779eV) occ=1.000 0.4543279E-01 ( 1.236eV) occ=1.000 0.2229019E-01 ( 0.607eV) occ=1.000 -0.6406054E-01 ( -1.743eV) occ=1.000 -0.1203411E+00 ( -3.275eV) occ=1.000 -0.5263872E+00 ( -14.324eV) occ=1.000 -0.5514779E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9479214E-01 ( 2.579eV) occ=1.000 0.6703282E-01 ( 1.824eV) occ=1.000 0.5142918E-01 ( 1.399eV) occ=1.000 0.1510315E-01 ( 0.411eV) occ=1.000 -0.6530142E-01 ( -1.777eV) occ=1.000 -0.1171106E+00 ( -3.187eV) occ=1.000 -0.5267903E+00 ( -14.335eV) occ=1.000 -0.5513709E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391839E-01 ( 2.556eV) occ=1.000 0.6722448E-01 ( 1.829eV) occ=1.000 0.5117442E-01 ( 1.393eV) occ=1.000 0.1778071E-01 ( 0.484eV) occ=1.000 -0.6745550E-01 ( -1.836eV) occ=1.000 -0.1172192E+00 ( -3.190eV) occ=1.000 -0.5268530E+00 ( -14.337eV) occ=1.000 -0.5511268E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057928E+00 ( 2.879eV) occ=1.000 0.1047098E+00 ( 2.849eV) occ=1.000 0.8325741E-01 ( 2.266eV) occ=1.000 0.8273563E-01 ( 2.251eV) occ=1.000 -0.3920246E-01 ( -1.067eV) occ=1.000 -0.1413400E+00 ( -3.846eV) occ=1.000 -0.5295976E+00 ( -14.411eV) occ=1.000 -0.5726373E+00 ( -15.582eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615968E-01 ( 2.617eV) occ=1.000 0.6540438E-01 ( 1.780eV) occ=1.000 0.4549620E-01 ( 1.238eV) occ=1.000 0.2219276E-01 ( 0.604eV) occ=1.000 -0.6406596E-01 ( -1.743eV) occ=1.000 -0.1203235E+00 ( -3.274eV) occ=1.000 -0.5263665E+00 ( -14.323eV) occ=1.000 -0.5514992E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9651245E-01 ( 2.626eV) occ=1.000 0.6561282E-01 ( 1.785eV) occ=1.000 0.4675104E-01 ( 1.272eV) occ=1.000 0.2050369E-01 ( 0.558eV) occ=1.000 -0.6275682E-01 ( -1.708eV) occ=1.000 -0.1210011E+00 ( -3.293eV) occ=1.000 -0.5252429E+00 ( -14.293eV) occ=1.000 -0.5526068E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388647E-01 ( 2.555eV) occ=1.000 0.6722361E-01 ( 1.829eV) occ=1.000 0.5119180E-01 ( 1.393eV) occ=1.000 0.1786759E-01 ( 0.486eV) occ=1.000 -0.6757271E-01 ( -1.839eV) occ=1.000 -0.1171770E+00 ( -3.189eV) occ=1.000 -0.5268600E+00 ( -14.337eV) occ=1.000 -0.5511169E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674358E-01 ( 1.544eV) occ=1.000 0.4495738E-01 ( 1.223eV) occ=1.000 0.4268389E-01 ( 1.161eV) occ=1.000 0.2436580E-02 ( 0.066eV) occ=1.000 -0.8841989E-01 ( -2.406eV) occ=1.000 -0.9082359E-01 ( -2.471eV) occ=1.000 -0.5316468E+00 ( -14.467eV) occ=1.000 -0.5334622E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439027873E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261786E+01 main loop : 0.814631E+00 epilogue : 0.389404E+00 total : 0.382190E+01 cputime/step: 0.301715E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.982846E-01 0.364017E-02 dot products : 0.279433E+00 0.103494E-01 geodesic : 0.713687E-01 0.264328E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138372E+00 0.512488E-02 local pseudopotentials : 0.877142E-03 0.324867E-04 non-local pseudopotentials : 0.456371E-01 0.169026E-02 hartree potentials : 0.207353E-02 0.767973E-04 ion-ion interaction : 0.362372E-02 0.134212E-03 structure factors : 0.199270E-02 0.738036E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.940265E-01 0.348246E-02 queue fft : 0.458159E+00 0.169689E-01 queue fft (serial) : 0.108073E+00 0.400269E-02 queue fft (message passing): 0.341201E+00 0.126371E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:00 2012 <<< Line search: step= 0.90 grad=-2.2D-06 hess= 3.1D-06 energy= -34.390279 mode=bracket new step= 0.37 predicted energy= -34.390280 -------- Step 75 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00032215 -0.00007669 0.00016117 2 O 8.0000 0.88539375 1.54624655 1.04287945 3 O 8.0000 1.80382370 -0.04976904 3.44951870 4 H 1.0000 0.88746806 1.52874765 1.98680448 5 H 1.0000 1.79122336 -0.03928770 2.50450791 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.520 beta= 89.491 gamma= 120.066 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:01 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.139698E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.077 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.520 beta= 89.491 gamma= 120.066 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64277346 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:03 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027954E+02 -0.18310E-07 0.14115E-05 20 -0.3439027955E+02 -0.12710E-07 0.17291E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:04 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027955E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065386735E+01 ( -0.25817E+00/electron) hartree energy : 0.1088332272E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633080806E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374728349E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2430953037E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159530141E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1959965092E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2176664544E+02 ( 0.27208E+01/electron) K.S. V_xc energy : -0.1093879420E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121953084E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5677717E-01 ( 1.545eV) occ=1.000 0.4500750E-01 ( 1.225eV) occ=1.000 0.4269971E-01 ( 1.162eV) occ=1.000 0.2468493E-02 ( 0.067eV) occ=1.000 -0.8841268E-01 ( -2.406eV) occ=1.000 -0.9076108E-01 ( -2.470eV) occ=1.000 -0.5316146E+00 ( -14.466eV) occ=1.000 -0.5334073E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9615973E-01 ( 2.617eV) occ=1.000 0.6541369E-01 ( 1.780eV) occ=1.000 0.4547347E-01 ( 1.237eV) occ=1.000 0.2232976E-01 ( 0.608eV) occ=1.000 -0.6402544E-01 ( -1.742eV) occ=1.000 -0.1203066E+00 ( -3.274eV) occ=1.000 -0.5263408E+00 ( -14.323eV) occ=1.000 -0.5514377E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9487283E-01 ( 2.582eV) occ=1.000 0.6712516E-01 ( 1.827eV) occ=1.000 0.5145188E-01 ( 1.400eV) occ=1.000 0.1512110E-01 ( 0.411eV) occ=1.000 -0.6526626E-01 ( -1.776eV) occ=1.000 -0.1170989E+00 ( -3.186eV) occ=1.000 -0.5267474E+00 ( -14.334eV) occ=1.000 -0.5513461E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394053E-01 ( 2.556eV) occ=1.000 0.6724421E-01 ( 1.830eV) occ=1.000 0.5121272E-01 ( 1.394eV) occ=1.000 0.1782171E-01 ( 0.485eV) occ=1.000 -0.6741586E-01 ( -1.834eV) occ=1.000 -0.1171813E+00 ( -3.189eV) occ=1.000 -0.5268138E+00 ( -14.335eV) occ=1.000 -0.5510807E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058751E+00 ( 2.881eV) occ=1.000 0.1047259E+00 ( 2.850eV) occ=1.000 0.8328133E-01 ( 2.266eV) occ=1.000 0.8280461E-01 ( 2.253eV) occ=1.000 -0.3915504E-01 ( -1.065eV) occ=1.000 -0.1413193E+00 ( -3.846eV) occ=1.000 -0.5295609E+00 ( -14.410eV) occ=1.000 -0.5726080E+00 ( -15.582eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617848E-01 ( 2.617eV) occ=1.000 0.6542630E-01 ( 1.780eV) occ=1.000 0.4553850E-01 ( 1.239eV) occ=1.000 0.2224273E-01 ( 0.605eV) occ=1.000 -0.6403145E-01 ( -1.742eV) occ=1.000 -0.1202929E+00 ( -3.273eV) occ=1.000 -0.5263165E+00 ( -14.322eV) occ=1.000 -0.5514620E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9660013E-01 ( 2.629eV) occ=1.000 0.6569921E-01 ( 1.788eV) occ=1.000 0.4677206E-01 ( 1.273eV) occ=1.000 0.2050417E-01 ( 0.558eV) occ=1.000 -0.6270641E-01 ( -1.706eV) occ=1.000 -0.1209855E+00 ( -3.292eV) occ=1.000 -0.5252127E+00 ( -14.292eV) occ=1.000 -0.5525713E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391166E-01 ( 2.555eV) occ=1.000 0.6724384E-01 ( 1.830eV) occ=1.000 0.5122703E-01 ( 1.394eV) occ=1.000 0.1790477E-01 ( 0.487eV) occ=1.000 -0.6752706E-01 ( -1.838eV) occ=1.000 -0.1171474E+00 ( -3.188eV) occ=1.000 -0.5268179E+00 ( -14.336eV) occ=1.000 -0.5510733E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677451E-01 ( 1.545eV) occ=1.000 0.4498395E-01 ( 1.224eV) occ=1.000 0.4271933E-01 ( 1.162eV) occ=1.000 0.2466480E-02 ( 0.067eV) occ=1.000 -0.8837154E-01 ( -2.405eV) occ=1.000 -0.9080266E-01 ( -2.471eV) occ=1.000 -0.5316113E+00 ( -14.466eV) occ=1.000 -0.5334104E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439027955E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00008) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00006 0.00003 0.00063 ) 2 O ( 0.00011 -0.00032 -0.00139 ) 3 O ( -0.00020 0.00026 0.00039 ) 4 H ( 0.00008 -0.00009 0.00095 ) 5 H ( -0.00004 0.00009 -0.00002 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.190689E-02 |F|/nion = 0.381378E-03 max|Fatom|= 0.143065E-02 ( 0.074eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00004 -0.00002 ) ( -0.00003 0.00001 0.00004 ) ( -0.00003 0.00004 0.00005 ) =================================================== |S| = 0.97627E-04 pressure = 0.106E-04 au = 0.312E-02 Mbar = 0.312E+00 GPa = 0.308E+04 atm dE/da = 0.00000 dE/db = 0.00001 dE/dc = 0.00005 dE/dalpha = -0.00022 dE/dbeta = 0.00019 dE/dgamma = 0.00023 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258734E+01 main loop : 0.367766E+01 epilogue : 0.396240E+00 total : 0.666123E+01 cputime/step: 0.136209E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.106541E+00 0.394598E-02 dot products : 0.660983E+00 0.244809E-01 geodesic : 0.733390E-01 0.271626E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142207E+00 0.526691E-02 local pseudopotentials : 0.151539E-02 0.561255E-04 non-local pseudopotentials : 0.708239E-01 0.262311E-02 hartree potentials : 0.211453E-02 0.783161E-04 ion-ion interaction : 0.190990E-01 0.707370E-03 structure factors : 0.264690E-02 0.980333E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.100836E+00 0.373467E-02 queue fft : 0.457115E+00 0.169302E-01 queue fft (serial) : 0.108610E+00 0.402258E-02 queue fft (message passing): 0.339555E+00 0.125761E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:07 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 75 -34.39027955 -3.6D-07 0.01177 0.00349 0.00006 0.00017 873.7 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:07 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.139376E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.083 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.561 beta= 89.450 gamma= 120.032 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64286818 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:10 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027950E+02 -0.10479E-06 0.51143E-05 20 -0.3439027958E+02 -0.76354E-07 0.57653E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:11 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027958E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066627216E+01 ( -0.25833E+00/electron) hartree energy : 0.1088529259E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632864255E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374401295E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430872832E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159690950E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959814940E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2177058519E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093851743E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120855295E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5670533E-01 ( 1.543eV) occ=1.000 0.4495297E-01 ( 1.223eV) occ=1.000 0.4260824E-01 ( 1.159eV) occ=1.000 0.2391696E-02 ( 0.065eV) occ=1.000 -0.8852156E-01 ( -2.409eV) occ=1.000 -0.9078542E-01 ( -2.470eV) occ=1.000 -0.5316895E+00 ( -14.468eV) occ=1.000 -0.5334955E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611078E-01 ( 2.615eV) occ=1.000 0.6535630E-01 ( 1.778eV) occ=1.000 0.4537066E-01 ( 1.235eV) occ=1.000 0.2223161E-01 ( 0.605eV) occ=1.000 -0.6407465E-01 ( -1.744eV) occ=1.000 -0.1203771E+00 ( -3.276eV) occ=1.000 -0.5264449E+00 ( -14.325eV) occ=1.000 -0.5514987E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468466E-01 ( 2.577eV) occ=1.000 0.6690266E-01 ( 1.821eV) occ=1.000 0.5140511E-01 ( 1.399eV) occ=1.000 0.1507007E-01 ( 0.410eV) occ=1.000 -0.6530066E-01 ( -1.777eV) occ=1.000 -0.1171248E+00 ( -3.187eV) occ=1.000 -0.5268399E+00 ( -14.336eV) occ=1.000 -0.5513756E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389075E-01 ( 2.555eV) occ=1.000 0.6719463E-01 ( 1.828eV) occ=1.000 0.5112726E-01 ( 1.391eV) occ=1.000 0.1773786E-01 ( 0.483eV) occ=1.000 -0.6750006E-01 ( -1.837eV) occ=1.000 -0.1172524E+00 ( -3.191eV) occ=1.000 -0.5268895E+00 ( -14.338eV) occ=1.000 -0.5511661E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056802E+00 ( 2.876eV) occ=1.000 0.1046994E+00 ( 2.849eV) occ=1.000 0.8322053E-01 ( 2.265eV) occ=1.000 0.8263748E-01 ( 2.249eV) occ=1.000 -0.3923180E-01 ( -1.068eV) occ=1.000 -0.1413594E+00 ( -3.847eV) occ=1.000 -0.5296361E+00 ( -14.412eV) occ=1.000 -0.5726541E+00 ( -15.583eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613830E-01 ( 2.616eV) occ=1.000 0.6537196E-01 ( 1.779eV) occ=1.000 0.4544060E-01 ( 1.237eV) occ=1.000 0.2212480E-01 ( 0.602eV) occ=1.000 -0.6407696E-01 ( -1.744eV) occ=1.000 -0.1203605E+00 ( -3.275eV) occ=1.000 -0.5264189E+00 ( -14.325eV) occ=1.000 -0.5515251E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9638900E-01 ( 2.623eV) occ=1.000 0.6549598E-01 ( 1.782eV) occ=1.000 0.4675941E-01 ( 1.272eV) occ=1.000 0.2049889E-01 ( 0.558eV) occ=1.000 -0.6282831E-01 ( -1.710eV) occ=1.000 -0.1210038E+00 ( -3.293eV) occ=1.000 -0.5252588E+00 ( -14.293eV) occ=1.000 -0.5526397E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385457E-01 ( 2.554eV) occ=1.000 0.6719507E-01 ( 1.828eV) occ=1.000 0.5114456E-01 ( 1.392eV) occ=1.000 0.1783940E-01 ( 0.485eV) occ=1.000 -0.6763238E-01 ( -1.840eV) occ=1.000 -0.1172081E+00 ( -3.189eV) occ=1.000 -0.5268969E+00 ( -14.338eV) occ=1.000 -0.5511551E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5670685E-01 ( 1.543eV) occ=1.000 0.4493593E-01 ( 1.223eV) occ=1.000 0.4262714E-01 ( 1.160eV) occ=1.000 0.2391634E-02 ( 0.065eV) occ=1.000 -0.8847366E-01 ( -2.408eV) occ=1.000 -0.9083395E-01 ( -2.472eV) occ=1.000 -0.5316826E+00 ( -14.468eV) occ=1.000 -0.5335021E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027958E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258765E+01 main loop : 0.810771E+00 epilogue : 0.398712E+00 total : 0.379713E+01 cputime/step: 0.300286E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.975579E-01 0.361326E-02 dot products : 0.267026E+00 0.988984E-02 geodesic : 0.713193E-01 0.264146E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138240E+00 0.511999E-02 local pseudopotentials : 0.123024E-03 0.455644E-05 non-local pseudopotentials : 0.457783E-01 0.169549E-02 hartree potentials : 0.205994E-02 0.762939E-04 ion-ion interaction : 0.362277E-02 0.134177E-03 structure factors : 0.201845E-02 0.747573E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.942773E-01 0.349175E-02 queue fft : 0.456818E+00 0.169192E-01 queue fft (serial) : 0.108572E+00 0.402119E-02 queue fft (message passing): 0.339247E+00 0.125647E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:11 2012 <<< Line search: step= 1.00 grad=-2.0D-06 hess= 2.0D-06 energy= -34.390280 mode=accept new step= 1.00 predicted energy= -34.390280 -------- Step 76 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00030207 -0.00006894 0.00057273 2 O 8.0000 0.88629745 1.54609793 1.04247886 3 O 8.0000 1.80579561 -0.05112247 3.44942281 4 H 1.0000 0.88863305 1.52772618 1.98683163 5 H 1.0000 1.79265393 -0.03986085 2.50477849 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.024 -0.044 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.561 beta= 89.450 gamma= 120.032 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:11 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.083 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.561 beta= 89.450 gamma= 120.032 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64286818 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:12 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027961E+02 -0.31878E-07 0.31809E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:12 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027961E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066632194E+01 ( -0.25833E+00/electron) hartree energy : 0.1088528729E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632863161E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374401295E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430872534E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159690728E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959814148E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2177057458E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093851598E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120857959E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5670501E-01 ( 1.543eV) occ=1.000 0.4495260E-01 ( 1.223eV) occ=1.000 0.4260792E-01 ( 1.159eV) occ=1.000 0.2391411E-02 ( 0.065eV) occ=1.000 -0.8852188E-01 ( -2.409eV) occ=1.000 -0.9078570E-01 ( -2.470eV) occ=1.000 -0.5316897E+00 ( -14.468eV) occ=1.000 -0.5334958E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611036E-01 ( 2.615eV) occ=1.000 0.6535590E-01 ( 1.778eV) occ=1.000 0.4537037E-01 ( 1.235eV) occ=1.000 0.2223130E-01 ( 0.605eV) occ=1.000 -0.6407496E-01 ( -1.744eV) occ=1.000 -0.1203773E+00 ( -3.276eV) occ=1.000 -0.5264452E+00 ( -14.325eV) occ=1.000 -0.5514990E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468434E-01 ( 2.577eV) occ=1.000 0.6690234E-01 ( 1.821eV) occ=1.000 0.5140472E-01 ( 1.399eV) occ=1.000 0.1506978E-01 ( 0.410eV) occ=1.000 -0.6530102E-01 ( -1.777eV) occ=1.000 -0.1171250E+00 ( -3.187eV) occ=1.000 -0.5268402E+00 ( -14.336eV) occ=1.000 -0.5513758E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389035E-01 ( 2.555eV) occ=1.000 0.6719424E-01 ( 1.828eV) occ=1.000 0.5112692E-01 ( 1.391eV) occ=1.000 0.1773757E-01 ( 0.483eV) occ=1.000 -0.6750033E-01 ( -1.837eV) occ=1.000 -0.1172527E+00 ( -3.191eV) occ=1.000 -0.5268898E+00 ( -14.338eV) occ=1.000 -0.5511663E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056798E+00 ( 2.876eV) occ=1.000 0.1046989E+00 ( 2.849eV) occ=1.000 0.8322008E-01 ( 2.265eV) occ=1.000 0.8263715E-01 ( 2.249eV) occ=1.000 -0.3923212E-01 ( -1.068eV) occ=1.000 -0.1413597E+00 ( -3.847eV) occ=1.000 -0.5296364E+00 ( -14.412eV) occ=1.000 -0.5726544E+00 ( -15.583eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613788E-01 ( 2.616eV) occ=1.000 0.6537157E-01 ( 1.779eV) occ=1.000 0.4544033E-01 ( 1.237eV) occ=1.000 0.2212447E-01 ( 0.602eV) occ=1.000 -0.6407726E-01 ( -1.744eV) occ=1.000 -0.1203608E+00 ( -3.275eV) occ=1.000 -0.5264192E+00 ( -14.325eV) occ=1.000 -0.5515253E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9638867E-01 ( 2.623eV) occ=1.000 0.6549567E-01 ( 1.782eV) occ=1.000 0.4675901E-01 ( 1.272eV) occ=1.000 0.2049855E-01 ( 0.558eV) occ=1.000 -0.6282858E-01 ( -1.710eV) occ=1.000 -0.1210041E+00 ( -3.293eV) occ=1.000 -0.5252591E+00 ( -14.293eV) occ=1.000 -0.5526399E+00 ( -15.038eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385416E-01 ( 2.554eV) occ=1.000 0.6719467E-01 ( 1.828eV) occ=1.000 0.5114422E-01 ( 1.392eV) occ=1.000 0.1783913E-01 ( 0.485eV) occ=1.000 -0.6763266E-01 ( -1.840eV) occ=1.000 -0.1172084E+00 ( -3.189eV) occ=1.000 -0.5268972E+00 ( -14.338eV) occ=1.000 -0.5511554E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5670652E-01 ( 1.543eV) occ=1.000 0.4493556E-01 ( 1.223eV) occ=1.000 0.4262683E-01 ( 1.160eV) occ=1.000 0.2391349E-02 ( 0.065eV) occ=1.000 -0.8847397E-01 ( -2.408eV) occ=1.000 -0.9083424E-01 ( -2.472eV) occ=1.000 -0.5316828E+00 ( -14.468eV) occ=1.000 -0.5335024E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439027961E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00001 0.00010) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00008 0.00006 0.00031 ) 2 O ( 0.00004 -0.00035 -0.00111 ) 3 O ( -0.00016 0.00025 0.00065 ) 4 H ( 0.00007 -0.00001 0.00040 ) 5 H ( 0.00001 0.00007 -0.00049 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.154647E-02 |F|/nion = 0.309294E-03 max|Fatom|= 0.116732E-02 ( 0.060eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00011 0.00012 0.00004 ) ( 0.00007 0.00008 -0.00005 ) ( 0.00006 -0.00004 0.00006 ) =================================================== |S| = 0.22039E-03 pressure = 0.826E-04 au = 0.243E-01 Mbar = 0.243E+01 GPa = 0.240E+05 atm dE/da = 0.00006 dE/db = 0.00008 dE/dc = 0.00006 dE/dalpha = 0.00022 dE/dbeta = -0.00034 dE/dgamma = -0.00067 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.903749E+00 main loop : 0.287991E+01 epilogue : 0.395435E+00 total : 0.417910E+01 cputime/step: 0.575983E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.276076E-01 0.552153E-02 dot products : 0.384824E+00 0.769649E-01 geodesic : 0.649095E-02 0.129819E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.304410E-01 0.608821E-02 local pseudopotentials : 0.229335E-02 0.458670E-03 non-local pseudopotentials : 0.342839E-01 0.685678E-02 hartree potentials : 0.431298E-03 0.862596E-04 ion-ion interaction : 0.172980E-01 0.345960E-02 structure factors : 0.210616E-02 0.421233E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.274124E-01 0.548248E-02 queue fft : 0.844304E-01 0.168861E-01 queue fft (serial) : 0.199780E-01 0.399559E-02 queue fft (message passing): 0.628013E-01 0.125603E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:15 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 76 -34.39027961 -6.2D-08 0.00941 0.00281 0.00026 0.00072 881.7 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:15 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.083 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.562 beta= 89.458 gamma= 120.065 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274655 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:18 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439028106E+02 -0.17725E-06 0.85445E-05 20 -0.3439028129E+02 -0.96409E-07 0.58415E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:19 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028129E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065288286E+01 ( -0.25816E+00/electron) hartree energy : 0.1088336810E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8633097829E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374733762E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2430949717E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159534010E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1959815247E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2176673621E+02 ( 0.27208E+01/electron) K.S. V_xc energy : -0.1093881055E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121878282E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5678177E-01 ( 1.545eV) occ=1.000 0.4500863E-01 ( 1.225eV) occ=1.000 0.4269863E-01 ( 1.162eV) occ=1.000 0.2466808E-02 ( 0.067eV) occ=1.000 -0.8842356E-01 ( -2.406eV) occ=1.000 -0.9073460E-01 ( -2.469eV) occ=1.000 -0.5315884E+00 ( -14.465eV) occ=1.000 -0.5334083E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9618690E-01 ( 2.617eV) occ=1.000 0.6541634E-01 ( 1.780eV) occ=1.000 0.4545082E-01 ( 1.237eV) occ=1.000 0.2230715E-01 ( 0.607eV) occ=1.000 -0.6398896E-01 ( -1.741eV) occ=1.000 -0.1202995E+00 ( -3.274eV) occ=1.000 -0.5263559E+00 ( -14.323eV) occ=1.000 -0.5514032E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9484967E-01 ( 2.581eV) occ=1.000 0.6710193E-01 ( 1.826eV) occ=1.000 0.5147025E-01 ( 1.401eV) occ=1.000 0.1512402E-01 ( 0.412eV) occ=1.000 -0.6523387E-01 ( -1.775eV) occ=1.000 -0.1170853E+00 ( -3.186eV) occ=1.000 -0.5267616E+00 ( -14.334eV) occ=1.000 -0.5513132E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9395715E-01 ( 2.557eV) occ=1.000 0.6725107E-01 ( 1.830eV) occ=1.000 0.5120854E-01 ( 1.393eV) occ=1.000 0.1782194E-01 ( 0.485eV) occ=1.000 -0.6740234E-01 ( -1.834eV) occ=1.000 -0.1171810E+00 ( -3.189eV) occ=1.000 -0.5267990E+00 ( -14.335eV) occ=1.000 -0.5510731E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058386E+00 ( 2.880eV) occ=1.000 0.1047725E+00 ( 2.851eV) occ=1.000 0.8328442E-01 ( 2.266eV) occ=1.000 0.8279309E-01 ( 2.253eV) occ=1.000 -0.3912707E-01 ( -1.065eV) occ=1.000 -0.1413189E+00 ( -3.846eV) occ=1.000 -0.5295599E+00 ( -14.410eV) occ=1.000 -0.5725929E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620127E-01 ( 2.618eV) occ=1.000 0.6543044E-01 ( 1.780eV) occ=1.000 0.4553096E-01 ( 1.239eV) occ=1.000 0.2221634E-01 ( 0.605eV) occ=1.000 -0.6399133E-01 ( -1.741eV) occ=1.000 -0.1202931E+00 ( -3.273eV) occ=1.000 -0.5263166E+00 ( -14.322eV) occ=1.000 -0.5514419E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9656021E-01 ( 2.628eV) occ=1.000 0.6568967E-01 ( 1.788eV) occ=1.000 0.4682660E-01 ( 1.274eV) occ=1.000 0.2054031E-01 ( 0.559eV) occ=1.000 -0.6273502E-01 ( -1.707eV) occ=1.000 -0.1209806E+00 ( -3.292eV) occ=1.000 -0.5251795E+00 ( -14.291eV) occ=1.000 -0.5525780E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9392696E-01 ( 2.556eV) occ=1.000 0.6725932E-01 ( 1.830eV) occ=1.000 0.5121894E-01 ( 1.394eV) occ=1.000 0.1792886E-01 ( 0.488eV) occ=1.000 -0.6753484E-01 ( -1.838eV) occ=1.000 -0.1171492E+00 ( -3.188eV) occ=1.000 -0.5267987E+00 ( -14.335eV) occ=1.000 -0.5510673E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5678161E-01 ( 1.545eV) occ=1.000 0.4498519E-01 ( 1.224eV) occ=1.000 0.4272154E-01 ( 1.163eV) occ=1.000 0.2465043E-02 ( 0.067eV) occ=1.000 -0.8838200E-01 ( -2.405eV) occ=1.000 -0.9077598E-01 ( -2.470eV) occ=1.000 -0.5315871E+00 ( -14.465eV) occ=1.000 -0.5334092E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439028129E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260768E+01 main loop : 0.844621E+00 epilogue : 0.385184E+00 total : 0.383749E+01 cputime/step: 0.301650E-01 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.102076E+00 0.364557E-02 dot products : 0.287068E+00 0.102524E-01 geodesic : 0.764413E-01 0.273005E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142906E+00 0.510378E-02 local pseudopotentials : 0.123024E-03 0.439371E-05 non-local pseudopotentials : 0.471666E-01 0.168452E-02 hartree potentials : 0.214577E-02 0.766345E-04 ion-ion interaction : 0.359511E-02 0.128397E-03 structure factors : 0.205993E-02 0.735689E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.973178E-01 0.347563E-02 queue fft : 0.475028E+00 0.169653E-01 queue fft (serial) : 0.114093E+00 0.407476E-02 queue fft (message passing): 0.351819E+00 0.125650E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:19 2012 <<< Line search: step= 1.00 grad=-1.3D-06 hess=-3.5D-07 energy= -34.390281 mode=negative new step= 2.00 predicted energy= -34.390284 -------- Step 77 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00023962 -0.00007755 0.00078975 2 O 8.0000 0.88507967 1.54481607 1.04121182 3 O 8.0000 1.80304741 -0.05348143 3.44871574 4 H 1.0000 0.88751686 1.52658786 1.98598426 5 H 1.0000 1.79040787 -0.04167930 2.50439275 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.544 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.023 -0.044 4.488 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.563 beta= 89.466 gamma= 120.097 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:19 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4306 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4306 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4306 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.393416E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.124923E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.083 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.563 beta= 89.466 gamma= 120.097 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64262459 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11357 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027672E+02 -0.22141E-06 0.84934E-05 20 -0.3439027712E+02 -0.94575E-07 0.11701E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:23 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439027712E+02 ( -0.68781E+01/ion) total orbital energy: -0.2063867533E+01 ( -0.25798E+00/electron) hartree energy : 0.1088152328E+02 ( 0.13602E+01/electron) exc-corr energy : -0.8633348905E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2375066457E+02 ( -0.47501E+01/ion) K.S. kinetic energy : 0.2431033047E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1159379066E+02 ( -0.14492E+01/electron) K.S. V_nl energy : -0.1959834519E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2176304656E+02 ( 0.27204E+01/electron) K.S. V_xc energy : -0.1093912717E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122858363E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.186> orbital energies: 0.5686629E-01 ( 1.547eV) occ=1.000 0.4507657E-01 ( 1.227eV) occ=1.000 0.4279285E-01 ( 1.164eV) occ=1.000 0.2547403E-02 ( 0.069eV) occ=1.000 -0.8831995E-01 ( -2.403eV) occ=1.000 -0.9067468E-01 ( -2.467eV) occ=1.000 -0.5314811E+00 ( -14.462eV) occ=1.000 -0.5333150E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9626941E-01 ( 2.620eV) occ=1.000 0.6548153E-01 ( 1.782eV) occ=1.000 0.4553447E-01 ( 1.239eV) occ=1.000 0.2238517E-01 ( 0.609eV) occ=1.000 -0.6389822E-01 ( -1.739eV) occ=1.000 -0.1202176E+00 ( -3.271eV) occ=1.000 -0.5262612E+00 ( -14.320eV) occ=1.000 -0.5513022E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.190> orbital energies: 0.9501826E-01 ( 2.586eV) occ=1.000 0.6730383E-01 ( 1.831eV) occ=1.000 0.5154195E-01 ( 1.403eV) occ=1.000 0.1518308E-01 ( 0.413eV) occ=1.000 -0.6516072E-01 ( -1.773eV) occ=1.000 -0.1170420E+00 ( -3.185eV) occ=1.000 -0.5266777E+00 ( -14.332eV) occ=1.000 -0.5512457E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9402994E-01 ( 2.559eV) occ=1.000 0.6731257E-01 ( 1.832eV) occ=1.000 0.5129354E-01 ( 1.396eV) occ=1.000 0.1790882E-01 ( 0.487eV) occ=1.000 -0.6730092E-01 ( -1.831eV) occ=1.000 -0.1171043E+00 ( -3.187eV) occ=1.000 -0.5267028E+00 ( -14.332eV) occ=1.000 -0.5509746E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060010E+00 ( 2.884eV) occ=1.000 0.1048532E+00 ( 2.853eV) occ=1.000 0.8335475E-01 ( 2.268eV) occ=1.000 0.8295108E-01 ( 2.257eV) occ=1.000 -0.3901691E-01 ( -1.062eV) occ=1.000 -0.1412739E+00 ( -3.844eV) occ=1.000 -0.5294781E+00 ( -14.408eV) occ=1.000 -0.5725266E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9627057E-01 ( 2.620eV) occ=1.000 0.6549398E-01 ( 1.782eV) occ=1.000 0.4562436E-01 ( 1.242eV) occ=1.000 0.2231084E-01 ( 0.607eV) occ=1.000 -0.6390030E-01 ( -1.739eV) occ=1.000 -0.1202218E+00 ( -3.271eV) occ=1.000 -0.5262084E+00 ( -14.319eV) occ=1.000 -0.5513533E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9673496E-01 ( 2.632eV) occ=1.000 0.6588601E-01 ( 1.793eV) occ=1.000 0.4690100E-01 ( 1.276eV) occ=1.000 0.2058674E-01 ( 0.560eV) occ=1.000 -0.6263729E-01 ( -1.704eV) occ=1.000 -0.1209522E+00 ( -3.291eV) occ=1.000 -0.5250946E+00 ( -14.289eV) occ=1.000 -0.5525109E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9400420E-01 ( 2.558eV) occ=1.000 0.6732580E-01 ( 1.832eV) occ=1.000 0.5129694E-01 ( 1.396eV) occ=1.000 0.1802059E-01 ( 0.490eV) occ=1.000 -0.6743280E-01 ( -1.835eV) occ=1.000 -0.1170875E+00 ( -3.186eV) occ=1.000 -0.5266949E+00 ( -14.332eV) occ=1.000 -0.5509739E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5686271E-01 ( 1.547eV) occ=1.000 0.4504404E-01 ( 1.226eV) occ=1.000 0.4281838E-01 ( 1.165eV) occ=1.000 0.2543839E-02 ( 0.069eV) occ=1.000 -0.8828318E-01 ( -2.402eV) occ=1.000 -0.9071297E-01 ( -2.468eV) occ=1.000 -0.5314856E+00 ( -14.463eV) occ=1.000 -0.5333107E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439027712E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 0.00018) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00005 0.00004 -0.00004 ) 2 O ( 0.00007 -0.00025 -0.00067 ) 3 O ( -0.00014 0.00019 0.00077 ) 4 H ( 0.00008 -0.00004 0.00002 ) 5 H ( -0.00004 0.00008 -0.00076 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.132816E-02 |F|/nion = 0.265632E-03 max|Fatom|= 0.804616E-03 ( 0.041eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4306 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4306 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4306 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00016 -0.00015 0.00001 ) ( -0.00009 -0.00009 -0.00004 ) ( 0.00001 -0.00006 0.00002 ) =================================================== |S| = 0.26232E-03 pressure = -.755E-04 au = -.222E-01 Mbar = -.222E+01 GPa = -.219E+05 atm dE/da = -0.00009 dE/db = -0.00009 dE/dc = 0.00002 dE/dalpha = 0.00034 dE/dbeta = -0.00007 dE/dgamma = 0.00089 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258821E+01 main loop : 0.362622E+01 epilogue : 0.398004E+00 total : 0.661243E+01 cputime/step: 0.120874E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.116865E+00 0.389551E-02 dot products : 0.676424E+00 0.225475E-01 geodesic : 0.826507E-01 0.275502E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.157983E+00 0.526611E-02 local pseudopotentials : 0.151992E-02 0.506639E-04 non-local pseudopotentials : 0.758526E-01 0.252842E-02 hartree potentials : 0.235033E-02 0.783443E-04 ion-ion interaction : 0.191500E-01 0.638334E-03 structure factors : 0.283572E-02 0.945242E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.110964E+00 0.369879E-02 queue fft : 0.508770E+00 0.169590E-01 queue fft (serial) : 0.120751E+00 0.402503E-02 queue fft (message passing): 0.378122E+00 0.126041E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:26 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 77 -34.39027712 2.5D-06 0.00650 0.00243 0.00029 0.00113 892.2 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:26 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.122279E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.140882E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.142197E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.196770E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.149257E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.140878E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.163432E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.165307E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.140705E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.043 -2.900 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.067 -0.127 8.482 > reciprocal: b1=< 1.246 0.000 -0.010 > b2=< 0.621 1.080 0.011 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.484 alpha= 90.860 beta= 89.177 gamma= 119.901 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64300981 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.189> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.192> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.182> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.178> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.181> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11383 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:28 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027761E+02 -0.31348E-04 0.17675E-02 20 -0.3439036126E+02 -0.11306E-05 0.39845E-05 30 -0.3439036397E+02 -0.93240E-07 0.16312E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036397E+02 ( -0.68781E+01/ion) total orbital energy: -0.2071508921E+01 ( -0.25894E+00/electron) hartree energy : 0.1089489711E+02 ( 0.13619E+01/electron) exc-corr energy : -0.8632003684E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2372931457E+02 ( -0.47459E+01/ion) K.S. kinetic energy : 0.2430472551E+02 ( 0.30381E+01/electron) K.S. V_l energy : -0.1160470780E+02 ( -0.14506E+01/electron) K.S. V_nl energy : -0.1957756204E+01 ( -0.24472E+00/electron) K.S. V_Hart energy : 0.2178979421E+02 ( 0.27237E+01/electron) K.S. V_xc energy : -0.1093736032E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1115021895E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.360 0.186> orbital energies: 0.5645183E-01 ( 1.536eV) occ=1.000 0.4522923E-01 ( 1.231eV) occ=1.000 0.4167495E-01 ( 1.134eV) occ=1.000 0.1974507E-02 ( 0.054eV) occ=1.000 -0.8887500E-01 ( -2.418eV) occ=1.000 -0.9089245E-01 ( -2.473eV) occ=1.000 -0.5318651E+00 ( -14.473eV) occ=1.000 -0.5337687E+00 ( -14.525eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.189> orbital energies: 0.9598714E-01 ( 2.612eV) occ=1.000 0.6498931E-01 ( 1.768eV) occ=1.000 0.4487449E-01 ( 1.221eV) occ=1.000 0.2166112E-01 ( 0.589eV) occ=1.000 -0.6404931E-01 ( -1.743eV) occ=1.000 -0.1206708E+00 ( -3.284eV) occ=1.000 -0.5268959E+00 ( -14.338eV) occ=1.000 -0.5515371E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.192> orbital energies: 0.9387089E-01 ( 2.554eV) occ=1.000 0.6575865E-01 ( 1.789eV) occ=1.000 0.5123825E-01 ( 1.394eV) occ=1.000 0.1474967E-01 ( 0.401eV) occ=1.000 -0.6511017E-01 ( -1.772eV) occ=1.000 -0.1173443E+00 ( -3.193eV) occ=1.000 -0.5272483E+00 ( -14.347eV) occ=1.000 -0.5512944E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.182> orbital energies: 0.9374503E-01 ( 2.551eV) occ=1.000 0.6684858E-01 ( 1.819eV) occ=1.000 0.5075024E-01 ( 1.381eV) occ=1.000 0.1740367E-01 ( 0.474eV) occ=1.000 -0.6785697E-01 ( -1.846eV) occ=1.000 -0.1174710E+00 ( -3.197eV) occ=1.000 -0.5271333E+00 ( -14.344eV) occ=1.000 -0.5513867E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1048666E+00 ( 2.854eV) occ=1.000 0.1047248E+00 ( 2.850eV) occ=1.000 0.8275710E-01 ( 2.252eV) occ=1.000 0.8174588E-01 ( 2.224eV) occ=1.000 -0.3932823E-01 ( -1.070eV) occ=1.000 -0.1415653E+00 ( -3.852eV) occ=1.000 -0.5299544E+00 ( -14.421eV) occ=1.000 -0.5726913E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.188> orbital energies: 0.9603826E-01 ( 2.613eV) occ=1.000 0.6501633E-01 ( 1.769eV) occ=1.000 0.4498986E-01 ( 1.224eV) occ=1.000 0.2146509E-01 ( 0.584eV) occ=1.000 -0.6398419E-01 ( -1.741eV) occ=1.000 -0.1206936E+00 ( -3.284eV) occ=1.000 -0.5268063E+00 ( -14.335eV) occ=1.000 -0.5516250E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.178> orbital energies: 0.9540507E-01 ( 2.596eV) occ=1.000 0.6448645E-01 ( 1.755eV) occ=1.000 0.4707322E-01 ( 1.281eV) occ=1.000 0.2032150E-01 ( 0.553eV) occ=1.000 -0.6346871E-01 ( -1.727eV) occ=1.000 -0.1210028E+00 ( -3.293eV) occ=1.000 -0.5253403E+00 ( -14.295eV) occ=1.000 -0.5528332E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.181> orbital energies: 0.9365270E-01 ( 2.548eV) occ=1.000 0.6686247E-01 ( 1.819eV) occ=1.000 0.5076046E-01 ( 1.381eV) occ=1.000 0.1766067E-01 ( 0.481eV) occ=1.000 -0.6812095E-01 ( -1.854eV) occ=1.000 -0.1174333E+00 ( -3.196eV) occ=1.000 -0.5271423E+00 ( -14.344eV) occ=1.000 -0.5513661E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.360 -0.185> orbital energies: 0.5646101E-01 ( 1.536eV) occ=1.000 0.4524410E-01 ( 1.231eV) occ=1.000 0.4165617E-01 ( 1.134eV) occ=1.000 0.1972820E-02 ( 0.054eV) occ=1.000 -0.8886177E-01 ( -2.418eV) occ=1.000 -0.9090795E-01 ( -2.474eV) occ=1.000 -0.5318394E+00 ( -14.472eV) occ=1.000 -0.5337938E+00 ( -14.525eV) occ=1.000 Total BAND energy : -0.3439036397E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258953E+01 main loop : 0.190879E+01 epilogue : 0.393363E+00 total : 0.489168E+01 cputime/step: 0.307869E-01 ( 62 evalulations, 28 linesearches) Time spent doing total step FFTs : 0.225543E+00 0.363779E-02 dot products : 0.470713E+00 0.759214E-02 geodesic : 0.217307E+00 0.350495E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.317656E+00 0.512348E-02 local pseudopotentials : 0.123024E-03 0.198426E-05 non-local pseudopotentials : 0.102696E+00 0.165639E-02 hartree potentials : 0.482082E-02 0.777552E-04 ion-ion interaction : 0.539970E-02 0.870920E-04 structure factors : 0.403380E-02 0.650612E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.212427E+00 0.342623E-02 queue fft : 0.104682E+01 0.168841E-01 queue fft (serial) : 0.249652E+00 0.402664E-02 queue fft (message passing): 0.776659E+00 0.125268E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:31 2012 <<< Line search: step= 0.50 grad=-2.2D-05 hess=-3.0D-04 energy= -34.390364 mode=negative new step= 1.00 predicted energy= -34.390602 -------- Step 78 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.67272841 1.55247352 0.00379093 2 O 8.0000 0.89269745 1.53996646 1.02054257 3 O 8.0000 1.82553371 -0.07997999 3.44108088 4 H 1.0000 0.90522399 1.51100101 1.97229597 5 H 1.0000 1.80745043 -0.04881828 2.50077880 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.673 -1.525 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.049 -0.091 4.490 > a= 3.078 b= 3.078 c= 4.491 alpha= 91.156 beta= 88.889 gamma= 119.705 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.244 0.000 -0.013 > b2=< 0.616 1.080 0.015 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:31 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4290 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4290 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4290 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.540049E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.860471E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.130073E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.985883E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.147457E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.727535E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.898261E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.115747E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.532416E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.052 -2.882 0.000 > a2=< 0.000 5.816 0.000 > a3=< 0.092 -0.171 8.484 > reciprocal: b1=< 1.244 0.000 -0.013 > b2=< 0.616 1.080 0.015 > b3=< 0.000 0.000 0.741 > lattice: a= 5.816 b= 5.816 c= 8.487 alpha= 91.156 beta= 88.889 gamma= 119.705 volume : 249.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64340660 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.620 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.205 0.360 0.190> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.360 0.195> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.181> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.190> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.360 0.176> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.205 0.360 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.620 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11407 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4195 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4221 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4228 waves 352 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4217 waves 351 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4221 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4193 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:33 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027132E+02 -0.30607E-04 0.17680E-02 20 -0.3439035300E+02 -0.11420E-05 0.39397E-05 30 -0.3439035579E+02 -0.98538E-07 0.18197E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:35 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439035579E+02 ( -0.68781E+01/ion) total orbital energy: -0.2078712900E+01 ( -0.25984E+00/electron) hartree energy : 0.1090826065E+02 ( 0.13635E+01/electron) exc-corr energy : -0.8630664987E+01 ( -0.10788E+01/electron) ion-ion energy : -0.2370831725E+02 ( -0.47417E+01/ion) K.S. kinetic energy : 0.2429916907E+02 ( 0.30374E+01/electron) K.S. V_l energy : -0.1161555424E+02 ( -0.14519E+01/electron) K.S. V_nl energy : -0.1955599814E+01 ( -0.24445E+00/electron) K.S. V_Hart energy : 0.2181652129E+02 ( 0.27271E+01/electron) K.S. V_xc energy : -0.1093560000E+02 ( -0.13669E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1107129529E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.620 0.360 0.186> orbital energies: 0.5614176E-01 ( 1.528eV) occ=1.000 0.4572655E-01 ( 1.244eV) occ=1.000 0.4026672E-01 ( 1.096eV) occ=1.000 0.1379223E-02 ( 0.038eV) occ=1.000 -0.8926327E-01 ( -2.429eV) occ=1.000 -0.9121394E-01 ( -2.482eV) occ=1.000 -0.5321168E+00 ( -14.480eV) occ=1.000 -0.5343113E+00 ( -14.539eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.205 0.360 0.190> orbital energies: 0.9581388E-01 ( 2.607eV) occ=1.000 0.6441246E-01 ( 1.753eV) occ=1.000 0.4431427E-01 ( 1.206eV) occ=1.000 0.2089088E-01 ( 0.568eV) occ=1.000 -0.6418687E-01 ( -1.747eV) occ=1.000 -0.1210951E+00 ( -3.295eV) occ=1.000 -0.5274956E+00 ( -14.354eV) occ=1.000 -0.5517661E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.360 0.195> orbital energies: 0.9284211E-01 ( 2.526eV) occ=1.000 0.6417790E-01 ( 1.746eV) occ=1.000 0.5105588E-01 ( 1.389eV) occ=1.000 0.1426079E-01 ( 0.388eV) occ=1.000 -0.6505253E-01 ( -1.770eV) occ=1.000 -0.1175982E+00 ( -3.200eV) occ=1.000 -0.5277893E+00 ( -14.362eV) occ=1.000 -0.5513334E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.181> orbital energies: 0.9360101E-01 ( 2.547eV) occ=1.000 0.6628915E-01 ( 1.804eV) occ=1.000 0.5029561E-01 ( 1.369eV) occ=1.000 0.1688637E-01 ( 0.460eV) occ=1.000 -0.6837665E-01 ( -1.861eV) occ=1.000 -0.1178192E+00 ( -3.206eV) occ=1.000 -0.5275271E+00 ( -14.355eV) occ=1.000 -0.5517930E+00 ( -15.015eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1048164E+00 ( 2.852eV) occ=1.000 0.1037737E+00 ( 2.824eV) occ=1.000 0.8202705E-01 ( 2.232eV) occ=1.000 0.8043151E-01 ( 2.189eV) occ=1.000 -0.3957949E-01 ( -1.077eV) occ=1.000 -0.1417995E+00 ( -3.859eV) occ=1.000 -0.5303978E+00 ( -14.433eV) occ=1.000 -0.5728509E+00 ( -15.588eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.190> orbital energies: 0.9592480E-01 ( 2.610eV) occ=1.000 0.6444841E-01 ( 1.754eV) occ=1.000 0.4447192E-01 ( 1.210eV) occ=1.000 0.2056130E-01 ( 0.560eV) occ=1.000 -0.6404472E-01 ( -1.743eV) occ=1.000 -0.1211318E+00 ( -3.296eV) occ=1.000 -0.5273688E+00 ( -14.351eV) occ=1.000 -0.5518903E+00 ( -15.018eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.360 0.176> orbital energies: 0.9422574E-01 ( 2.564eV) occ=1.000 0.6303963E-01 ( 1.715eV) occ=1.000 0.4736909E-01 ( 1.289eV) occ=1.000 0.1999129E-01 ( 0.544eV) occ=1.000 -0.6425468E-01 ( -1.748eV) occ=1.000 -0.1210318E+00 ( -3.293eV) occ=1.000 -0.5255547E+00 ( -14.301eV) occ=1.000 -0.5531476E+00 ( -15.052eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.205 0.360 -0.180> orbital energies: 0.9344588E-01 ( 2.543eV) occ=1.000 0.6631227E-01 ( 1.804eV) occ=1.000 0.5033087E-01 ( 1.370eV) occ=1.000 0.1727010E-01 ( 0.470eV) occ=1.000 -0.6877342E-01 ( -1.871eV) occ=1.000 -0.1177611E+00 ( -3.204eV) occ=1.000 -0.5275506E+00 ( -14.355eV) occ=1.000 -0.5517543E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.620 0.360 -0.185> orbital energies: 0.5617596E-01 ( 1.529eV) occ=1.000 0.4576596E-01 ( 1.245eV) occ=1.000 0.4022169E-01 ( 1.094eV) occ=1.000 0.1374747E-02 ( 0.037eV) occ=1.000 -0.8933191E-01 ( -2.431eV) occ=1.000 -0.9115279E-01 ( -2.480eV) occ=1.000 -0.5320526E+00 ( -14.478eV) occ=1.000 -0.5343737E+00 ( -14.541eV) occ=1.000 Total BAND energy : -0.3439035579E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00011 0.00158) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00020 -0.00002 -0.00564 ) 2 O ( -0.00007 0.00010 0.00649 ) 3 O ( 0.00038 -0.00011 0.00268 ) 4 H ( -0.00040 0.00090 -0.00666 ) 5 H ( 0.00033 -0.00036 -0.00468 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.121974E-01 |F|/nion = 0.243948E-02 max|Fatom|= 0.673712E-02 ( 0.346eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4290 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4290 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4290 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00058 0.00080 0.00046 ) ( 0.00059 0.00025 -0.00074 ) ( 0.00077 -0.00069 0.00030 ) =================================================== |S| = 0.18201E-02 pressure = 0.376E-03 au = 0.110E+00 Mbar = 0.110E+02 GPa = 0.109E+06 atm dE/da = 0.00021 dE/db = 0.00025 dE/dc = 0.00032 dE/dalpha = 0.00399 dE/dbeta = -0.00451 dE/dgamma = -0.00471 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258940E+01 main loop : 0.483522E+01 epilogue : 0.396252E+00 total : 0.782087E+01 cputime/step: 0.779874E-01 ( 62 evalulations, 28 linesearches) Time spent doing total step FFTs : 0.232228E+00 0.374562E-02 dot products : 0.846578E+00 0.136545E-01 geodesic : 0.212415E+00 0.342604E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.319862E+00 0.515906E-02 local pseudopotentials : 0.231099E-02 0.372741E-04 non-local pseudopotentials : 0.126831E+00 0.204566E-02 hartree potentials : 0.478792E-02 0.772245E-04 ion-ion interaction : 0.208952E-01 0.337020E-03 structure factors : 0.549719E-02 0.886643E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.220353E+00 0.355409E-02 queue fft : 0.105052E+01 0.169439E-01 queue fft (serial) : 0.249382E+00 0.402230E-02 queue fft (message passing): 0.780798E+00 0.125935E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:38 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 78 -34.39035579 -7.9D-05 0.05674 0.02262 0.00404 0.01034 905.0 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:38 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4324 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4324 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.800532E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107276E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.130194E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.100367E-04 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.151489E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.104456E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.118819E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.992980E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.763054E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.009 -2.962 0.000 > a2=< 0.000 5.819 0.000 > a3=< -0.028 0.057 8.474 > reciprocal: b1=< 1.254 0.000 0.004 > b2=< 0.638 1.080 -0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.474 alpha= 89.617 beta= 90.358 gamma= 120.593 volume : 247.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.64166796 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.631 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.213 0.360 0.184> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.205 0.360 0.182> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.187> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.184> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.205 -0.360 0.188> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.213 0.360 -0.187> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.631 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11329 waves 944 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4166 waves 347 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4164 waves 347 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4181 waves 348 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4159 waves 346 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4174 waves 347 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4180 waves 348 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4171 waves 347 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438843895E+02 -0.47660E-03 0.27281E-01 20 -0.3438969294E+02 -0.16642E-04 0.53249E-04 30 -0.3438973423E+02 -0.75770E-06 0.33178E-06 40 -0.3438973621E+02 -0.94718E-07 0.18266E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438973621E+02 ( -0.68779E+01/ion) total orbital energy: -0.2043084932E+01 ( -0.25539E+00/electron) hartree energy : 0.1085033447E+02 ( 0.13563E+01/electron) exc-corr energy : -0.8637169559E+01 ( -0.10796E+01/electron) ion-ion energy : -0.2380326797E+02 ( -0.47607E+01/ion) K.S. kinetic energy : 0.2432583045E+02 ( 0.30407E+01/electron) K.S. V_l energy : -0.1156798790E+02 ( -0.14460E+01/electron) K.S. V_nl energy : -0.1964593767E+01 ( -0.24557E+00/electron) K.S. V_Hart energy : 0.2170066894E+02 ( 0.27126E+01/electron) K.S. V_xc energy : -0.1094412073E+02 ( -0.13680E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1141187537E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.631 0.360 0.185> orbital energies: 0.5823697E-01 ( 1.585eV) occ=1.000 0.4724852E-01 ( 1.286eV) occ=1.000 0.4320387E-01 ( 1.176eV) occ=1.000 0.3904856E-02 ( 0.106eV) occ=1.000 -0.8650870E-01 ( -2.354eV) occ=1.000 -0.9038068E-01 ( -2.459eV) occ=1.000 -0.5301611E+00 ( -14.427eV) occ=1.000 -0.5323664E+00 ( -14.487eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.213 0.360 0.184> orbital energies: 0.9725553E-01 ( 2.646eV) occ=1.000 0.6652512E-01 ( 1.810eV) occ=1.000 0.4758349E-01 ( 1.295eV) occ=1.000 0.2424378E-01 ( 0.660eV) occ=1.000 -0.6335698E-01 ( -1.724eV) occ=1.000 -0.1190478E+00 ( -3.239eV) occ=1.000 -0.5244689E+00 ( -14.272eV) occ=1.000 -0.5507347E+00 ( -14.986eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.205 0.360 0.182> orbital energies: 0.9841161E-01 ( 2.678eV) occ=1.000 0.7099902E-01 ( 1.932eV) occ=1.000 0.5264476E-01 ( 1.433eV) occ=1.000 0.1621824E-01 ( 0.441eV) occ=1.000 -0.6506041E-01 ( -1.770eV) occ=1.000 -0.1164963E+00 ( -3.170eV) occ=1.000 -0.5251072E+00 ( -14.289eV) occ=1.000 -0.5511000E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.187> orbital energies: 0.9523186E-01 ( 2.591eV) occ=1.000 0.6821176E-01 ( 1.856eV) occ=1.000 0.5290738E-01 ( 1.440eV) occ=1.000 0.1912799E-01 ( 0.521eV) occ=1.000 -0.6583608E-01 ( -1.792eV) occ=1.000 -0.1159700E+00 ( -3.156eV) occ=1.000 -0.5255476E+00 ( -14.301eV) occ=1.000 -0.5498651E+00 ( -14.963eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1096330E+00 ( 2.983eV) occ=1.000 0.1054846E+00 ( 2.870eV) occ=1.000 0.8584142E-01 ( 2.336eV) occ=1.000 0.8435376E-01 ( 2.295eV) occ=1.000 -0.3804163E-01 ( -1.035eV) occ=1.000 -0.1404880E+00 ( -3.823eV) occ=1.000 -0.5282231E+00 ( -14.374eV) occ=1.000 -0.5720510E+00 ( -15.566eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.184> orbital energies: 0.9722852E-01 ( 2.646eV) occ=1.000 0.6651341E-01 ( 1.810eV) occ=1.000 0.4756796E-01 ( 1.294eV) occ=1.000 0.2431050E-01 ( 0.662eV) occ=1.000 -0.6345688E-01 ( -1.727eV) occ=1.000 -0.1190011E+00 ( -3.238eV) occ=1.000 -0.5245416E+00 ( -14.274eV) occ=1.000 -0.5506684E+00 ( -14.985eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.205 -0.360 0.188> orbital energies: 0.1005725E+00 ( 2.737eV) occ=1.000 0.6921360E-01 ( 1.883eV) occ=1.000 0.4698114E-01 ( 1.278eV) occ=1.000 0.2070448E-01 ( 0.563eV) occ=1.000 -0.6049757E-01 ( -1.646eV) occ=1.000 -0.1206331E+00 ( -3.283eV) occ=1.000 -0.5245872E+00 ( -14.275eV) occ=1.000 -0.5514812E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.213 0.360 -0.187> orbital energies: 0.9529239E-01 ( 2.593eV) occ=1.000 0.6819545E-01 ( 1.856eV) occ=1.000 0.5296837E-01 ( 1.441eV) occ=1.000 0.1888893E-01 ( 0.514eV) occ=1.000 -0.6567024E-01 ( -1.787eV) occ=1.000 -0.1159689E+00 ( -3.156eV) occ=1.000 -0.5255307E+00 ( -14.301eV) occ=1.000 -0.5498864E+00 ( -14.963eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.631 0.360 -0.186> orbital energies: 0.5824461E-01 ( 1.585eV) occ=1.000 0.4722474E-01 ( 1.285eV) occ=1.000 0.4321548E-01 ( 1.176eV) occ=1.000 0.3898706E-02 ( 0.106eV) occ=1.000 -0.8654925E-01 ( -2.355eV) occ=1.000 -0.9035817E-01 ( -2.459eV) occ=1.000 -0.5301307E+00 ( -14.426eV) occ=1.000 -0.5323974E+00 ( -14.487eV) occ=1.000 Total BAND energy : -0.3438973621E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262185E+01 main loop : 0.269875E+01 epilogue : 0.398209E+00 total : 0.571881E+01 cputime/step: 0.325150E-01 ( 83 evalulations, 37 linesearches) Time spent doing total step FFTs : 0.296522E+00 0.357255E-02 dot products : 0.838725E+00 0.101051E-01 geodesic : 0.431828E+00 0.520274E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.426948E+00 0.514396E-02 local pseudopotentials : 0.121117E-03 0.145924E-05 non-local pseudopotentials : 0.135081E+00 0.162749E-02 hartree potentials : 0.626111E-02 0.754351E-04 ion-ion interaction : 0.719810E-02 0.867240E-04 structure factors : 0.523614E-02 0.630861E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.283087E+00 0.341068E-02 queue fft : 0.140146E+01 0.168851E-01 queue fft (serial) : 0.331728E+00 0.399672E-02 queue fft (message passing): 0.104239E+01 0.125590E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:44 2012 <<< Line search: step= 0.90 grad=-5.7D-04 hess= 1.4D-03 energy= -34.389736 mode=bracket new step= 0.20 predicted energy= -34.390414 -------- Step 79 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 2.66805840 1.54327766 0.00268489 2 O 8.0000 0.88835278 1.54314132 1.02970817 3 O 8.0000 1.81266300 -0.06385965 3.44429964 4 H 1.0000 0.89577655 1.52036338 1.97848743 5 H 1.0000 1.79767693 -0.04280431 2.50249190 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.668 -1.535 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.034 -0.063 4.489 > a= 3.078 b= 3.078 c= 4.489 alpha= 90.807 beta= 89.222 gamma= 119.906 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.246 0.000 -0.009 > b2=< 0.621 1.080 0.011 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:44 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.375952E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.389848E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.289206E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.490893E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.414259E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.389841E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.479145E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.461665E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.416766E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.042 -2.900 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.064 -0.120 8.483 > reciprocal: b1=< 1.246 0.000 -0.009 > b2=< 0.621 1.080 0.011 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.484 alpha= 90.807 beta= 89.222 gamma= 119.906 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64298017 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.189> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.192> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.182> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.179> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11383 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4184 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:47 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438956197E+02 -0.29079E-03 0.16208E-01 20 -0.3439032438E+02 -0.10316E-04 0.34786E-04 30 -0.3439034988E+02 -0.46959E-06 0.20096E-06 40 -0.3439035104E+02 -0.75970E-07 0.95839E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:49 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439035104E+02 ( -0.68781E+01/ion) total orbital energy: -0.2071617297E+01 ( -0.25895E+00/electron) hartree energy : 0.1089519080E+02 ( 0.13619E+01/electron) exc-corr energy : -0.8632106951E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2372892323E+02 ( -0.47458E+01/ion) K.S. kinetic energy : 0.2430506615E+02 ( 0.30381E+01/electron) K.S. V_l energy : -0.1160498052E+02 ( -0.14506E+01/electron) K.S. V_nl energy : -0.1957757580E+01 ( -0.24472E+00/electron) K.S. V_Hart energy : 0.2179038159E+02 ( 0.27238E+01/electron) K.S. V_xc energy : -0.1093748724E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1114929589E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.360 0.186> orbital energies: 0.5645113E-01 ( 1.536eV) occ=1.000 0.4529138E-01 ( 1.232eV) occ=1.000 0.4161163E-01 ( 1.132eV) occ=1.000 0.1962848E-02 ( 0.053eV) occ=1.000 -0.8884753E-01 ( -2.418eV) occ=1.000 -0.9092243E-01 ( -2.474eV) occ=1.000 -0.5319091E+00 ( -14.474eV) occ=1.000 -0.5337513E+00 ( -14.524eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.189> orbital energies: 0.9595778E-01 ( 2.611eV) occ=1.000 0.6495651E-01 ( 1.768eV) occ=1.000 0.4490754E-01 ( 1.222eV) occ=1.000 0.2168601E-01 ( 0.590eV) occ=1.000 -0.6404781E-01 ( -1.743eV) occ=1.000 -0.1206992E+00 ( -3.284eV) occ=1.000 -0.5268890E+00 ( -14.337eV) occ=1.000 -0.5515675E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.192> orbital energies: 0.9392140E-01 ( 2.556eV) occ=1.000 0.6578465E-01 ( 1.790eV) occ=1.000 0.5120467E-01 ( 1.393eV) occ=1.000 0.1475056E-01 ( 0.401eV) occ=1.000 -0.6508572E-01 ( -1.771eV) occ=1.000 -0.1174126E+00 ( -3.195eV) occ=1.000 -0.5272478E+00 ( -14.347eV) occ=1.000 -0.5513207E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.182> orbital energies: 0.9373287E-01 ( 2.551eV) occ=1.000 0.6680846E-01 ( 1.818eV) occ=1.000 0.5076427E-01 ( 1.381eV) occ=1.000 0.1739375E-01 ( 0.473eV) occ=1.000 -0.6786394E-01 ( -1.847eV) occ=1.000 -0.1174579E+00 ( -3.196eV) occ=1.000 -0.5271627E+00 ( -14.345eV) occ=1.000 -0.5513870E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1049323E+00 ( 2.855eV) occ=1.000 0.1046903E+00 ( 2.849eV) occ=1.000 0.8270903E-01 ( 2.251eV) occ=1.000 0.8174261E-01 ( 2.224eV) occ=1.000 -0.3931958E-01 ( -1.070eV) occ=1.000 -0.1415814E+00 ( -3.853eV) occ=1.000 -0.5299800E+00 ( -14.422eV) occ=1.000 -0.5726981E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.188> orbital energies: 0.9602584E-01 ( 2.613eV) occ=1.000 0.6498700E-01 ( 1.768eV) occ=1.000 0.4501090E-01 ( 1.225eV) occ=1.000 0.2146593E-01 ( 0.584eV) occ=1.000 -0.6396558E-01 ( -1.741eV) occ=1.000 -0.1207203E+00 ( -3.285eV) occ=1.000 -0.5268082E+00 ( -14.335eV) occ=1.000 -0.5516479E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.179> orbital energies: 0.9548231E-01 ( 2.598eV) occ=1.000 0.6449316E-01 ( 1.755eV) occ=1.000 0.4704776E-01 ( 1.280eV) occ=1.000 0.2023493E-01 ( 0.551eV) occ=1.000 -0.6347254E-01 ( -1.727eV) occ=1.000 -0.1209777E+00 ( -3.292eV) occ=1.000 -0.5254075E+00 ( -14.297eV) occ=1.000 -0.5528043E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.182> orbital energies: 0.9363338E-01 ( 2.548eV) occ=1.000 0.6681632E-01 ( 1.818eV) occ=1.000 0.5077585E-01 ( 1.382eV) occ=1.000 0.1765762E-01 ( 0.480eV) occ=1.000 -0.6813182E-01 ( -1.854eV) occ=1.000 -0.1174126E+00 ( -3.195eV) occ=1.000 -0.5271804E+00 ( -14.345eV) occ=1.000 -0.5513592E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.360 -0.185> orbital energies: 0.5645823E-01 ( 1.536eV) occ=1.000 0.4531342E-01 ( 1.233eV) occ=1.000 0.4158141E-01 ( 1.131eV) occ=1.000 0.1959435E-02 ( 0.053eV) occ=1.000 -0.8884750E-01 ( -2.418eV) occ=1.000 -0.9093359E-01 ( -2.474eV) occ=1.000 -0.5318799E+00 ( -14.473eV) occ=1.000 -0.5337807E+00 ( -14.525eV) occ=1.000 Total BAND energy : -0.3439035104E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00004 0.00103) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00009 0.00000 -0.00330 ) 2 O ( 0.00004 -0.00016 0.00342 ) 3 O ( 0.00010 0.00015 0.00198 ) 4 H ( -0.00014 0.00040 -0.00387 ) 5 H ( 0.00016 -0.00015 -0.00333 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.726887E-02 |F|/nion = 0.145377E-02 max|Fatom|= 0.389188E-02 ( 0.200eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4298 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00020 0.00032 0.00021 ) ( 0.00025 0.00008 -0.00031 ) ( 0.00034 -0.00028 0.00012 ) =================================================== |S| = 0.75129E-03 pressure = 0.137E-03 au = 0.404E-01 Mbar = 0.404E+01 GPa = 0.399E+05 atm dE/da = 0.00005 dE/db = 0.00008 dE/dc = 0.00013 dE/dalpha = 0.00164 dE/dbeta = -0.00201 dE/dgamma = -0.00185 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261865E+01 main loop : 0.537146E+01 epilogue : 0.394149E+00 total : 0.838426E+01 cputime/step: 0.671433E-01 ( 80 evalulations, 36 linesearches) Time spent doing total step FFTs : 0.301835E+00 0.377294E-02 dot products : 0.115174E+01 0.143967E-01 geodesic : 0.394263E+00 0.492829E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.413194E+00 0.516492E-02 local pseudopotentials : 0.150800E-02 0.188500E-04 non-local pseudopotentials : 0.158478E+00 0.198097E-02 hartree potentials : 0.613499E-02 0.766873E-04 ion-ion interaction : 0.227144E-01 0.283930E-03 structure factors : 0.578901E-02 0.723626E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.279882E+00 0.349852E-02 queue fft : 0.135635E+01 0.169544E-01 queue fft (serial) : 0.321290E+00 0.401613E-02 queue fft (message passing): 0.100784E+01 0.125980E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:53 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 79 -34.39035104 4.7D-06 0.03287 0.01347 0.00221 0.00609 919.1 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:53 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.139685E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.155732E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.138936E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.268710E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.914 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.042 -0.084 8.481 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.482 alpha= 90.567 beta= 89.469 gamma= 120.055 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64265270 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11383 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4185 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4185 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:20:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036454E+02 -0.85152E-05 0.46821E-03 20 -0.3439038655E+02 -0.29414E-06 0.85009E-06 30 -0.3439038709E+02 -0.75183E-07 0.23369E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:20:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038709E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065955170E+01 ( -0.25824E+00/electron) hartree energy : 0.1088591407E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8633171268E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374421863E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430944735E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159744673E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959171509E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177182814E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093887205E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120413029E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674711E-01 ( 1.544eV) occ=1.000 0.4516786E-01 ( 1.229eV) occ=1.000 0.4243571E-01 ( 1.155eV) occ=1.000 0.2370416E-02 ( 0.065eV) occ=1.000 -0.8841850E-01 ( -2.406eV) occ=1.000 -0.9077506E-01 ( -2.470eV) occ=1.000 -0.5316285E+00 ( -14.466eV) occ=1.000 -0.5333666E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613674E-01 ( 2.616eV) occ=1.000 0.6531257E-01 ( 1.777eV) occ=1.000 0.4537357E-01 ( 1.235eV) occ=1.000 0.2222145E-01 ( 0.605eV) occ=1.000 -0.6388564E-01 ( -1.738eV) occ=1.000 -0.1203831E+00 ( -3.276eV) occ=1.000 -0.5264078E+00 ( -14.324eV) occ=1.000 -0.5513620E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9476168E-01 ( 2.579eV) occ=1.000 0.6690677E-01 ( 1.821eV) occ=1.000 0.5138018E-01 ( 1.398eV) occ=1.000 0.1506786E-01 ( 0.410eV) occ=1.000 -0.6503710E-01 ( -1.770eV) occ=1.000 -0.1172799E+00 ( -3.191eV) occ=1.000 -0.5268088E+00 ( -14.335eV) occ=1.000 -0.5512597E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391879E-01 ( 2.556eV) occ=1.000 0.6712938E-01 ( 1.827eV) occ=1.000 0.5116282E-01 ( 1.392eV) occ=1.000 0.1777187E-01 ( 0.484eV) occ=1.000 -0.6746511E-01 ( -1.836eV) occ=1.000 -0.1171398E+00 ( -3.188eV) occ=1.000 -0.5268489E+00 ( -14.336eV) occ=1.000 -0.5510390E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057878E+00 ( 2.879eV) occ=1.000 0.1047425E+00 ( 2.850eV) occ=1.000 0.8312041E-01 ( 2.262eV) occ=1.000 0.8262771E-01 ( 2.248eV) occ=1.000 -0.3904975E-01 ( -1.063eV) occ=1.000 -0.1413892E+00 ( -3.847eV) occ=1.000 -0.5296320E+00 ( -14.412eV) occ=1.000 -0.5725403E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616122E-01 ( 2.617eV) occ=1.000 0.6533024E-01 ( 1.778eV) occ=1.000 0.4546754E-01 ( 1.237eV) occ=1.000 0.2210006E-01 ( 0.601eV) occ=1.000 -0.6384223E-01 ( -1.737eV) occ=1.000 -0.1204082E+00 ( -3.276eV) occ=1.000 -0.5263322E+00 ( -14.322eV) occ=1.000 -0.5514357E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9646057E-01 ( 2.625eV) occ=1.000 0.6550349E-01 ( 1.782eV) occ=1.000 0.4695681E-01 ( 1.278eV) occ=1.000 0.2034815E-01 ( 0.554eV) occ=1.000 -0.6288712E-01 ( -1.711eV) occ=1.000 -0.1208957E+00 ( -3.290eV) occ=1.000 -0.5252525E+00 ( -14.293eV) occ=1.000 -0.5525044E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386555E-01 ( 2.554eV) occ=1.000 0.6714524E-01 ( 1.827eV) occ=1.000 0.5115806E-01 ( 1.392eV) occ=1.000 0.1795596E-01 ( 0.489eV) occ=1.000 -0.6764977E-01 ( -1.841eV) occ=1.000 -0.1171257E+00 ( -3.187eV) occ=1.000 -0.5268472E+00 ( -14.336eV) occ=1.000 -0.5510296E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674877E-01 ( 1.544eV) occ=1.000 0.4516361E-01 ( 1.229eV) occ=1.000 0.4244038E-01 ( 1.155eV) occ=1.000 0.2371670E-02 ( 0.065eV) occ=1.000 -0.8840690E-01 ( -2.406eV) occ=1.000 -0.9078961E-01 ( -2.471eV) occ=1.000 -0.5316283E+00 ( -14.466eV) occ=1.000 -0.5333670E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439038709E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260058E+01 main loop : 0.163948E+01 epilogue : 0.393063E+00 total : 0.463313E+01 cputime/step: 0.303608E-01 ( 54 evalulations, 24 linesearches) Time spent doing total step FFTs : 0.198925E+00 0.368380E-02 dot products : 0.390240E+00 0.722666E-02 geodesic : 0.158842E+00 0.294151E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.276659E+00 0.512331E-02 local pseudopotentials : 0.123024E-03 0.227822E-05 non-local pseudopotentials : 0.900657E-01 0.166788E-02 hartree potentials : 0.418329E-02 0.774684E-04 ion-ion interaction : 0.540113E-02 0.100021E-03 structure factors : 0.356173E-02 0.659579E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.185790E+00 0.344055E-02 queue fft : 0.913266E+00 0.169123E-01 queue fft (serial) : 0.216949E+00 0.401757E-02 queue fft (message passing): 0.678447E+00 0.125638E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:20:57 2012 <<< Line search: step= 0.50 grad=-8.1D-05 hess= 1.9D-05 energy= -34.390387 mode=restrict new step= 2.00 predicted energy= -34.390440 -------- Step 80 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 -0.01128904 0.01187288 4.48395694 2 O 8.0000 0.87339401 1.55153885 1.05016004 3 O 8.0000 1.77095814 -0.02161350 3.45031874 4 H 1.0000 0.86776822 1.54568711 1.99070117 5 H 1.0000 1.76627447 -0.02600343 2.50389218 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.653 -1.563 0.000 > a2=< 0.000 3.079 0.000 > a3=< -0.012 0.012 4.485 > a= 3.079 b= 3.079 c= 4.485 alpha= 89.845 beta= 90.210 gamma= 120.500 omega= 36.6 reciprocal lattice vectors in a.u. b1=< 1.253 0.000 0.003 > b2=< 0.636 1.080 -0.001 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:20:57 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4323 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4323 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4323 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.503410E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.663214E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.860287E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.649724E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.951909E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.664738E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.768799E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.681038E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.506290E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.014 -2.953 0.000 > a2=< 0.000 5.819 0.000 > a3=< -0.023 0.023 8.476 > reciprocal: b1=< 1.253 0.000 0.003 > b2=< 0.636 1.080 -0.001 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.476 alpha= 89.845 beta= 90.210 gamma= 120.500 volume : 247.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64172497 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.630 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.212 0.360 0.185> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.206 0.360 0.184> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.418 0.000 0.186> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.418 0.000 -0.184> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.206 -0.360 0.187> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.212 0.360 -0.186> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.630 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11327 waves 943 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4170 waves 347 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4180 waves 348 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4172 waves 347 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4184 waves 348 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4166 waves 347 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4183 waves 348 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4176 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4184 waves 348 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4172 waves 347 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:00 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438971534E+02 -0.77345E-04 0.42114E-02 20 -0.3438991544E+02 -0.27597E-05 0.77800E-05 30 -0.3438992233E+02 -0.12935E-06 0.66155E-07 40 -0.3438992243E+02 -0.98329E-07 0.15757E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438992243E+02 ( -0.68780E+01/ion) total orbital energy: -0.2047392632E+01 ( -0.25592E+00/electron) hartree energy : 0.1085740188E+02 ( 0.13572E+01/electron) exc-corr energy : -0.8636321249E+01 ( -0.10795E+01/electron) ion-ion energy : -0.2379178288E+02 ( -0.47584E+01/ion) K.S. kinetic energy : 0.2432166671E+02 ( 0.30402E+01/electron) K.S. V_l energy : -0.1157384534E+02 ( -0.14467E+01/electron) K.S. V_nl energy : -0.1962532458E+01 ( -0.24532E+00/electron) K.S. V_Hart energy : 0.2171480376E+02 ( 0.27144E+01/electron) K.S. V_xc energy : -0.1094297622E+02 ( -0.13679E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1136661518E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.630 0.360 0.186> orbital energies: 0.5787664E-01 ( 1.575eV) occ=1.000 0.4617411E-01 ( 1.256eV) occ=1.000 0.4367377E-01 ( 1.188eV) occ=1.000 0.3589559E-02 ( 0.098eV) occ=1.000 -0.8689905E-01 ( -2.365eV) occ=1.000 -0.9038685E-01 ( -2.460eV) occ=1.000 -0.5305776E+00 ( -14.438eV) occ=1.000 -0.5322762E+00 ( -14.484eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.212 0.360 0.185> orbital energies: 0.9695073E-01 ( 2.638eV) occ=1.000 0.6632262E-01 ( 1.805eV) occ=1.000 0.4702474E-01 ( 1.280eV) occ=1.000 0.2381917E-01 ( 0.648eV) occ=1.000 -0.6331089E-01 ( -1.723eV) occ=1.000 -0.1193164E+00 ( -3.247eV) occ=1.000 -0.5248750E+00 ( -14.283eV) occ=1.000 -0.5506899E+00 ( -14.985eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.206 0.360 0.184> orbital energies: 0.9763340E-01 ( 2.657eV) occ=1.000 0.7028128E-01 ( 1.912eV) occ=1.000 0.5225132E-01 ( 1.422eV) occ=1.000 0.1599373E-01 ( 0.435eV) occ=1.000 -0.6483415E-01 ( -1.764eV) occ=1.000 -0.1167702E+00 ( -3.178eV) occ=1.000 -0.5254227E+00 ( -14.298eV) occ=1.000 -0.5510153E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.418 0.000 0.186> orbital energies: 0.9480750E-01 ( 2.580eV) occ=1.000 0.6798680E-01 ( 1.850eV) occ=1.000 0.5252743E-01 ( 1.429eV) occ=1.000 0.1892437E-01 ( 0.515eV) occ=1.000 -0.6615852E-01 ( -1.800eV) occ=1.000 -0.1161050E+00 ( -3.159eV) occ=1.000 -0.5258114E+00 ( -14.308eV) occ=1.000 -0.5499499E+00 ( -14.965eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1088082E+00 ( 2.961eV) occ=1.000 0.1051332E+00 ( 2.861eV) occ=1.000 0.8528428E-01 ( 2.321eV) occ=1.000 0.8415123E-01 ( 2.290eV) occ=1.000 -0.3810161E-01 ( -1.037eV) occ=1.000 -0.1406850E+00 ( -3.828eV) occ=1.000 -0.5285028E+00 ( -14.381eV) occ=1.000 -0.5720284E+00 ( -15.566eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.418 0.000 -0.184> orbital energies: 0.9683306E-01 ( 2.635eV) occ=1.000 0.6630039E-01 ( 1.804eV) occ=1.000 0.4710815E-01 ( 1.282eV) occ=1.000 0.2396137E-01 ( 0.652eV) occ=1.000 -0.6338805E-01 ( -1.725eV) occ=1.000 -0.1193552E+00 ( -3.248eV) occ=1.000 -0.5248138E+00 ( -14.281eV) occ=1.000 -0.5507460E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.206 -0.360 0.187> orbital energies: 0.9970695E-01 ( 2.713eV) occ=1.000 0.6856333E-01 ( 1.866eV) occ=1.000 0.4697370E-01 ( 1.278eV) occ=1.000 0.2058222E-01 ( 0.560eV) occ=1.000 -0.6103913E-01 ( -1.661eV) occ=1.000 -0.1205955E+00 ( -3.282eV) occ=1.000 -0.5247113E+00 ( -14.278eV) occ=1.000 -0.5515573E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.212 0.360 -0.186> orbital energies: 0.9489181E-01 ( 2.582eV) occ=1.000 0.6804331E-01 ( 1.852eV) occ=1.000 0.5250316E-01 ( 1.429eV) occ=1.000 0.1884309E-01 ( 0.513eV) occ=1.000 -0.6609663E-01 ( -1.799eV) occ=1.000 -0.1161855E+00 ( -3.162eV) occ=1.000 -0.5257473E+00 ( -14.306eV) occ=1.000 -0.5499986E+00 ( -14.966eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.630 0.360 -0.185> orbital energies: 0.5786802E-01 ( 1.575eV) occ=1.000 0.4611055E-01 ( 1.255eV) occ=1.000 0.4373111E-01 ( 1.190eV) occ=1.000 0.3590259E-02 ( 0.098eV) occ=1.000 -0.8694170E-01 ( -2.366eV) occ=1.000 -0.9034351E-01 ( -2.458eV) occ=1.000 -0.5306264E+00 ( -14.439eV) occ=1.000 -0.5322285E+00 ( -14.483eV) occ=1.000 Total BAND energy : -0.3438992243E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 -0.00001 -0.00089) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00012 0.00006 0.00296 ) 2 O ( 0.00058 -0.00089 -0.00447 ) 3 O ( -0.00075 0.00079 -0.00035 ) 4 H ( 0.00043 -0.00064 0.00444 ) 5 H ( -0.00040 0.00073 0.00171 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.742269E-02 |F|/nion = 0.148454E-02 max|Fatom|= 0.459020E-02 ( 0.236eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4323 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4323 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4323 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00120 -0.00129 -0.00060 ) ( -0.00079 -0.00071 0.00087 ) ( -0.00101 0.00076 -0.00042 ) =================================================== |S| = 0.26627E-02 pressure = -.774E-03 au = -.228E+00 Mbar = -.228E+02 GPa = -.225E+06 atm dE/da = -0.00063 dE/db = -0.00071 dE/dc = -0.00041 dE/dalpha = -0.00439 dE/dbeta = 0.00588 dE/dgamma = 0.00748 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258389E+01 main loop : 0.494486E+01 epilogue : 0.391849E+00 total : 0.792060E+01 cputime/step: 0.706408E-01 ( 70 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.259167E+00 0.370238E-02 dot products : 0.977741E+00 0.139677E-01 geodesic : 0.291358E+00 0.416226E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.362674E+00 0.518106E-02 local pseudopotentials : 0.216889E-02 0.309842E-04 non-local pseudopotentials : 0.142504E+00 0.203578E-02 hartree potentials : 0.528049E-02 0.754356E-04 ion-ion interaction : 0.226917E-01 0.324168E-03 structure factors : 0.530549E-02 0.757927E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.246932E+00 0.352760E-02 queue fft : 0.118685E+01 0.169550E-01 queue fft (serial) : 0.279973E+00 0.399962E-02 queue fft (message passing): 0.883442E+00 0.126206E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:05 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 80 -34.38992243 4.3D-04 0.03789 0.01379 0.00616 0.01725 931.7 Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4312 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4312 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4312 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.931737E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.996856E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.604824E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.194319E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.862262E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.125446E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.117000E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.185171E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.106548E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.026 -2.931 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.008 -0.027 8.479 > reciprocal: b1=< 1.250 0.000 -0.001 > b2=< 0.630 1.080 0.003 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.479 alpha= 90.180 beta= 89.864 gamma= 120.251 volume : 247.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.64231100 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.187> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.185> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.184> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11355 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4189 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4185 waves 348 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4194 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439014526E+02 -0.16098E-04 0.82264E-03 20 -0.3439018623E+02 -0.53673E-06 0.16264E-05 30 -0.3439018738E+02 -0.73518E-07 0.79079E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439018738E+02 ( -0.68780E+01/ion) total orbital energy: -0.2058175729E+01 ( -0.25727E+00/electron) hartree energy : 0.1087324641E+02 ( 0.13592E+01/electron) exc-corr energy : -0.8634437259E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2376486061E+02 ( -0.47530E+01/ion) K.S. kinetic energy : 0.2431446175E+02 ( 0.30393E+01/electron) K.S. V_l energy : -0.1158708183E+02 ( -0.14484E+01/electron) K.S. V_nl energy : -0.1960780855E+01 ( -0.24510E+00/electron) K.S. V_Hart energy : 0.2174649282E+02 ( 0.27183E+01/electron) K.S. V_xc energy : -0.1094053262E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1127683812E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.360 0.186> orbital energies: 0.5719871E-01 ( 1.556eV) occ=1.000 0.4527983E-01 ( 1.232eV) occ=1.000 0.4328051E-01 ( 1.178eV) occ=1.000 0.2901023E-02 ( 0.079eV) occ=1.000 -0.8776987E-01 ( -2.388eV) occ=1.000 -0.9064024E-01 ( -2.466eV) occ=1.000 -0.5312420E+00 ( -14.456eV) occ=1.000 -0.5328762E+00 ( -14.500eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.186> orbital energies: 0.9640359E-01 ( 2.623eV) occ=1.000 0.6575574E-01 ( 1.789eV) occ=1.000 0.4609929E-01 ( 1.254eV) occ=1.000 0.2296137E-01 ( 0.625eV) occ=1.000 -0.6371331E-01 ( -1.734eV) occ=1.000 -0.1199431E+00 ( -3.264eV) occ=1.000 -0.5257282E+00 ( -14.306eV) occ=1.000 -0.5511265E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.187> orbital energies: 0.9604644E-01 ( 2.614eV) occ=1.000 0.6845346E-01 ( 1.863eV) occ=1.000 0.5167739E-01 ( 1.406eV) occ=1.000 0.1548016E-01 ( 0.421eV) occ=1.000 -0.6500882E-01 ( -1.769eV) occ=1.000 -0.1170952E+00 ( -3.186eV) occ=1.000 -0.5261799E+00 ( -14.318eV) occ=1.000 -0.5512165E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.185> orbital energies: 0.9423001E-01 ( 2.564eV) occ=1.000 0.6750742E-01 ( 1.837eV) occ=1.000 0.5174321E-01 ( 1.408eV) occ=1.000 0.1827587E-01 ( 0.497eV) occ=1.000 -0.6691940E-01 ( -1.821eV) occ=1.000 -0.1166910E+00 ( -3.175eV) occ=1.000 -0.5264388E+00 ( -14.325eV) occ=1.000 -0.5505744E+00 ( -14.982eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1071494E+00 ( 2.916eV) occ=1.000 0.1047571E+00 ( 2.851eV) occ=1.000 0.8381807E-01 ( 2.281eV) occ=1.000 0.8358844E-01 ( 2.275eV) occ=1.000 -0.3868967E-01 ( -1.053eV) occ=1.000 -0.1410864E+00 ( -3.839eV) occ=1.000 -0.5291460E+00 ( -14.399eV) occ=1.000 -0.5723443E+00 ( -15.574eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.186> orbital energies: 0.9634963E-01 ( 2.622eV) occ=1.000 0.6575713E-01 ( 1.789eV) occ=1.000 0.4618780E-01 ( 1.257eV) occ=1.000 0.2299144E-01 ( 0.626eV) occ=1.000 -0.6373418E-01 ( -1.734eV) occ=1.000 -0.1199660E+00 ( -3.264eV) occ=1.000 -0.5256638E+00 ( -14.304eV) occ=1.000 -0.5511868E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.184> orbital energies: 0.9793370E-01 ( 2.665eV) occ=1.000 0.6688068E-01 ( 1.820eV) occ=1.000 0.4680351E-01 ( 1.274eV) occ=1.000 0.2040313E-01 ( 0.555eV) occ=1.000 -0.6204827E-01 ( -1.688eV) occ=1.000 -0.1207723E+00 ( -3.286eV) occ=1.000 -0.5250859E+00 ( -14.288eV) occ=1.000 -0.5520770E+00 ( -15.023eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.184> orbital energies: 0.9424880E-01 ( 2.565eV) occ=1.000 0.6753877E-01 ( 1.838eV) occ=1.000 0.5172647E-01 ( 1.408eV) occ=1.000 0.1831058E-01 ( 0.498eV) occ=1.000 -0.6696249E-01 ( -1.822eV) occ=1.000 -0.1167316E+00 ( -3.176eV) occ=1.000 -0.5264040E+00 ( -14.324eV) occ=1.000 -0.5505965E+00 ( -14.983eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.360 -0.185> orbital energies: 0.5719162E-01 ( 1.556eV) occ=1.000 0.4521827E-01 ( 1.230eV) occ=1.000 0.4334201E-01 ( 1.179eV) occ=1.000 0.2903953E-02 ( 0.079eV) occ=1.000 -0.8777518E-01 ( -2.389eV) occ=1.000 -0.9063277E-01 ( -2.466eV) occ=1.000 -0.5312767E+00 ( -14.457eV) occ=1.000 -0.5328422E+00 ( -14.499eV) occ=1.000 Total BAND energy : -0.3439018738E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261884E+01 main loop : 0.179149E+01 epilogue : 0.389969E+00 total : 0.480030E+01 cputime/step: 0.303642E-01 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.211061E+00 0.357730E-02 dot products : 0.418458E+00 0.709251E-02 geodesic : 0.175287E+00 0.297097E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.303406E+00 0.514248E-02 local pseudopotentials : 0.128031E-03 0.217001E-05 non-local pseudopotentials : 0.946381E-01 0.160404E-02 hartree potentials : 0.448799E-02 0.760676E-04 ion-ion interaction : 0.539994E-02 0.915244E-04 structure factors : 0.377345E-02 0.639567E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.201659E+00 0.341795E-02 queue fft : 0.999725E+00 0.169445E-01 queue fft (serial) : 0.235998E+00 0.399997E-02 queue fft (message passing): 0.744196E+00 0.126135E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:10 2012 <<< Line search: step= 0.25 grad=-4.6D-04 hess=-2.4D-03 energy= -34.390187 mode=negative new step= 0.50 predicted energy= -34.390752 -------- Step 81 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02032647 3.03819278 4.48762101 2 O 8.0000 0.88451323 1.54703025 1.03675636 3 O 8.0000 1.80209406 -0.04871898 3.44701324 4 H 1.0000 0.88831481 1.52965717 1.98166797 5 H 1.0000 1.79033570 -0.03510291 2.50200614 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.539 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.020 -0.040 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.515 beta= 89.518 gamma= 120.002 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:10 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.152282E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.123982E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.493909E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.117845E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.145714E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.994805E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.656203E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.155560E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.152207E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.039 -2.909 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.076 8.481 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.515 beta= 89.518 gamma= 120.002 volume : 248.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64290868 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439032438E+02 -0.16072E-04 0.82185E-03 20 -0.3439036584E+02 -0.59724E-06 0.16915E-05 30 -0.3439036718E+02 -0.90107E-07 0.10344E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036718E+02 ( -0.68781E+01/ion) total orbital energy: -0.2068401813E+01 ( -0.25855E+00/electron) hartree energy : 0.1088884361E+02 ( 0.13611E+01/electron) exc-corr energy : -0.8632549946E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2373865798E+02 ( -0.47477E+01/ion) K.S. kinetic energy : 0.2430718333E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159989303E+02 ( -0.14500E+01/electron) K.S. V_nl energy : -0.1958896710E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177768721E+02 ( 0.27222E+01/electron) K.S. V_xc energy : -0.1093808617E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1118677000E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5659466E-01 ( 1.540eV) occ=1.000 0.4492080E-01 ( 1.222eV) occ=1.000 0.4241304E-01 ( 1.154eV) occ=1.000 0.2233791E-02 ( 0.061eV) occ=1.000 -0.8855614E-01 ( -2.410eV) occ=1.000 -0.9090529E-01 ( -2.474eV) occ=1.000 -0.5317805E+00 ( -14.471eV) occ=1.000 -0.5335318E+00 ( -14.518eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9594370E-01 ( 2.611eV) occ=1.000 0.6518446E-01 ( 1.774eV) occ=1.000 0.4524746E-01 ( 1.231eV) occ=1.000 0.2210991E-01 ( 0.602eV) occ=1.000 -0.6406438E-01 ( -1.743eV) occ=1.000 -0.1205180E+00 ( -3.279eV) occ=1.000 -0.5265366E+00 ( -14.328eV) occ=1.000 -0.5515367E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9450056E-01 ( 2.572eV) occ=1.000 0.6660547E-01 ( 1.812eV) occ=1.000 0.5121188E-01 ( 1.394eV) occ=1.000 0.1494836E-01 ( 0.407eV) occ=1.000 -0.6517696E-01 ( -1.774eV) occ=1.000 -0.1173790E+00 ( -3.194eV) occ=1.000 -0.5269023E+00 ( -14.338eV) occ=1.000 -0.5513935E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9373227E-01 ( 2.551eV) occ=1.000 0.6700222E-01 ( 1.823eV) occ=1.000 0.5102439E-01 ( 1.388eV) occ=1.000 0.1764467E-01 ( 0.480eV) occ=1.000 -0.6765408E-01 ( -1.841eV) occ=1.000 -0.1172426E+00 ( -3.190eV) occ=1.000 -0.5270205E+00 ( -14.341eV) occ=1.000 -0.5511775E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055477E+00 ( 2.872eV) occ=1.000 0.1044813E+00 ( 2.843eV) occ=1.000 0.8299018E-01 ( 2.258eV) occ=1.000 0.8237733E-01 ( 2.242eV) occ=1.000 -0.3923025E-01 ( -1.068eV) occ=1.000 -0.1414495E+00 ( -3.849eV) occ=1.000 -0.5297492E+00 ( -14.415eV) occ=1.000 -0.5726416E+00 ( -15.582eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9595367E-01 ( 2.611eV) occ=1.000 0.6520192E-01 ( 1.774eV) occ=1.000 0.4534040E-01 ( 1.234eV) occ=1.000 0.2201758E-01 ( 0.599eV) occ=1.000 -0.6403409E-01 ( -1.742eV) occ=1.000 -0.1205418E+00 ( -3.280eV) occ=1.000 -0.5264700E+00 ( -14.326eV) occ=1.000 -0.5516022E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9621283E-01 ( 2.618eV) occ=1.000 0.6519889E-01 ( 1.774eV) occ=1.000 0.4672475E-01 ( 1.271eV) occ=1.000 0.2019413E-01 ( 0.550eV) occ=1.000 -0.6302521E-01 ( -1.715eV) occ=1.000 -0.1209343E+00 ( -3.291eV) occ=1.000 -0.5254233E+00 ( -14.298eV) occ=1.000 -0.5525760E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9369376E-01 ( 2.550eV) occ=1.000 0.6701899E-01 ( 1.824eV) occ=1.000 0.5102061E-01 ( 1.388eV) occ=1.000 0.1778949E-01 ( 0.484eV) occ=1.000 -0.6780179E-01 ( -1.845eV) occ=1.000 -0.1172351E+00 ( -3.190eV) occ=1.000 -0.5270139E+00 ( -14.341eV) occ=1.000 -0.5511726E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5659281E-01 ( 1.540eV) occ=1.000 0.4490345E-01 ( 1.222eV) occ=1.000 0.4242885E-01 ( 1.155eV) occ=1.000 0.2234743E-02 ( 0.061eV) occ=1.000 -0.8854490E-01 ( -2.409eV) occ=1.000 -0.9091505E-01 ( -2.474eV) occ=1.000 -0.5317847E+00 ( -14.471eV) occ=1.000 -0.5335277E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439036718E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 0.00000 -0.00013) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00003 -0.00003 -0.00033 ) 2 O ( 0.00026 -0.00045 0.00017 ) 3 O ( -0.00022 0.00049 0.00030 ) 4 H ( 0.00006 0.00002 0.00034 ) 5 H ( 0.00004 0.00002 0.00018 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.970943E-03 |F|/nion = 0.194189E-03 max|Fatom|= 0.617071E-03 ( 0.032eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00013 0.00017 -0.00005 ) ( 0.00012 0.00005 0.00006 ) ( -0.00009 0.00004 0.00009 ) =================================================== |S| = 0.29181E-03 pressure = 0.891E-04 au = 0.262E-01 Mbar = 0.262E+01 GPa = 0.259E+05 atm dE/da = 0.00005 dE/db = 0.00005 dE/dc = 0.00009 dE/dalpha = -0.00026 dE/dbeta = 0.00051 dE/dgamma = -0.00098 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257942E+01 main loop : 0.486609E+01 epilogue : 0.384985E+00 total : 0.783049E+01 cputime/step: 0.824761E-01 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.226150E+00 0.383305E-02 dot products : 0.785308E+00 0.133103E-01 geodesic : 0.179008E+00 0.303403E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.305014E+00 0.516974E-02 local pseudopotentials : 0.229692E-02 0.389309E-04 non-local pseudopotentials : 0.122441E+00 0.207527E-02 hartree potentials : 0.461173E-02 0.781649E-04 ion-ion interaction : 0.208969E-01 0.354185E-03 structure factors : 0.529477E-02 0.897419E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.208528E+00 0.353437E-02 queue fft : 0.997241E+00 0.169024E-01 queue fft (serial) : 0.237619E+00 0.402744E-02 queue fft (message passing): 0.740517E+00 0.125511E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:18 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 81 -34.39036718 -4.4D-04 0.00287 0.00164 0.00441 0.01208 944.4 Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:18 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.918 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.041 -0.072 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.486 beta= 89.516 gamma= 120.102 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64265748 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439035701E+02 -0.25574E-05 0.13835E-03 20 -0.3439036357E+02 -0.80424E-07 0.30361E-06 30 -0.3439036363E+02 -0.56794E-07 0.59957E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:22 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036363E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064112835E+01 ( -0.25801E+00/electron) hartree energy : 0.1088231037E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633210284E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374967060E+02 ( -0.47499E+01/ion) K.S. kinetic energy : 0.2430974280E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159441719E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1959510729E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176462075E+02 ( 0.27206E+01/electron) K.S. V_xc energy : -0.1093894047E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122285684E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5683826E-01 ( 1.547eV) occ=1.000 0.4504061E-01 ( 1.226eV) occ=1.000 0.4278803E-01 ( 1.164eV) occ=1.000 0.2505376E-02 ( 0.068eV) occ=1.000 -0.8829500E-01 ( -2.403eV) occ=1.000 -0.9071078E-01 ( -2.468eV) occ=1.000 -0.5315142E+00 ( -14.463eV) occ=1.000 -0.5332455E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9616564E-01 ( 2.617eV) occ=1.000 0.6541111E-01 ( 1.780eV) occ=1.000 0.4555702E-01 ( 1.240eV) occ=1.000 0.2241628E-01 ( 0.610eV) occ=1.000 -0.6388568E-01 ( -1.738eV) occ=1.000 -0.1202593E+00 ( -3.272eV) occ=1.000 -0.5262069E+00 ( -14.319eV) occ=1.000 -0.5513105E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9501718E-01 ( 2.586eV) occ=1.000 0.6725956E-01 ( 1.830eV) occ=1.000 0.5146249E-01 ( 1.400eV) occ=1.000 0.1515820E-01 ( 0.412eV) occ=1.000 -0.6510096E-01 ( -1.772eV) occ=1.000 -0.1171611E+00 ( -3.188eV) occ=1.000 -0.5266438E+00 ( -14.331eV) occ=1.000 -0.5512380E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9398303E-01 ( 2.557eV) occ=1.000 0.6725549E-01 ( 1.830eV) occ=1.000 0.5127905E-01 ( 1.395eV) occ=1.000 0.1789891E-01 ( 0.487eV) occ=1.000 -0.6733895E-01 ( -1.832eV) occ=1.000 -0.1170709E+00 ( -3.186eV) occ=1.000 -0.5267025E+00 ( -14.332eV) occ=1.000 -0.5509382E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060263E+00 ( 2.885eV) occ=1.000 0.1047327E+00 ( 2.850eV) occ=1.000 0.8326041E-01 ( 2.266eV) occ=1.000 0.8290610E-01 ( 2.256eV) occ=1.000 -0.3898097E-01 ( -1.061eV) occ=1.000 -0.1412890E+00 ( -3.845eV) occ=1.000 -0.5294772E+00 ( -14.408eV) occ=1.000 -0.5724876E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9621617E-01 ( 2.618eV) occ=1.000 0.6543712E-01 ( 1.781eV) occ=1.000 0.4560346E-01 ( 1.241eV) occ=1.000 0.2228901E-01 ( 0.607eV) occ=1.000 -0.6384947E-01 ( -1.737eV) occ=1.000 -0.1202582E+00 ( -3.272eV) occ=1.000 -0.5261883E+00 ( -14.318eV) occ=1.000 -0.5513330E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9674832E-01 ( 2.633eV) occ=1.000 0.6583072E-01 ( 1.791eV) occ=1.000 0.4686887E-01 ( 1.275eV) occ=1.000 0.2043269E-01 ( 0.556eV) occ=1.000 -0.6267993E-01 ( -1.706eV) occ=1.000 -0.1209031E+00 ( -3.290eV) occ=1.000 -0.5251545E+00 ( -14.290eV) occ=1.000 -0.5524265E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9392888E-01 ( 2.556eV) occ=1.000 0.6724048E-01 ( 1.830eV) occ=1.000 0.5129204E-01 ( 1.396eV) occ=1.000 0.1801166E-01 ( 0.490eV) occ=1.000 -0.6745795E-01 ( -1.836eV) occ=1.000 -0.1170322E+00 ( -3.185eV) occ=1.000 -0.5267192E+00 ( -14.333eV) occ=1.000 -0.5509172E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5684080E-01 ( 1.547eV) occ=1.000 0.4504487E-01 ( 1.226eV) occ=1.000 0.4278322E-01 ( 1.164eV) occ=1.000 0.2505308E-02 ( 0.068eV) occ=1.000 -0.8826740E-01 ( -2.402eV) occ=1.000 -0.9073967E-01 ( -2.469eV) occ=1.000 -0.5315017E+00 ( -14.463eV) occ=1.000 -0.5332579E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439036363E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.279802E+01 main loop : 0.148049E+01 epilogue : 0.387854E+00 total : 0.466636E+01 cputime/step: 0.302141E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.178609E+00 0.364508E-02 dot products : 0.364453E+00 0.743782E-02 geodesic : 0.137239E+00 0.280080E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.250752E+00 0.511739E-02 local pseudopotentials : 0.124931E-03 0.254962E-05 non-local pseudopotentials : 0.819700E-01 0.167286E-02 hartree potentials : 0.378561E-02 0.772574E-04 ion-ion interaction : 0.541210E-02 0.110451E-03 structure factors : 0.332021E-02 0.677594E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168994E+00 0.344887E-02 queue fft : 0.831908E+00 0.169777E-01 queue fft (serial) : 0.196940E+00 0.401919E-02 queue fft (message passing): 0.618486E+00 0.126222E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:23 2012 <<< Line search: step= 0.70 grad=-8.3D-06 hess= 1.9D-05 energy= -34.390364 mode=bracket new step= 0.22 predicted energy= -34.390368 -------- Step 82 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02082727 3.03893988 4.48750394 2 O 8.0000 0.88449005 1.54672446 1.03760558 3 O 8.0000 1.80204023 -0.04892675 3.44735682 4 H 1.0000 0.88813430 1.52951806 1.98234606 5 H 1.0000 1.79015201 -0.03589700 2.50227217 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.040 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.506 beta= 89.518 gamma= 120.033 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:23 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.075 8.481 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.506 beta= 89.518 gamma= 120.033 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64283113 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:25 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036528E+02 -0.11993E-05 0.65778E-04 20 -0.3439036821E+02 -0.37191E-07 0.13492E-06 30 -0.3439036824E+02 -0.26262E-07 0.33184E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:27 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036824E+02 ( -0.68781E+01/ion) total orbital energy: -0.2067105858E+01 ( -0.25839E+00/electron) hartree energy : 0.1088678837E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632749034E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374206777E+02 ( -0.47484E+01/ion) K.S. kinetic energy : 0.2430794745E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159816434E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1959066228E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177357673E+02 ( 0.27217E+01/electron) K.S. V_xc energy : -0.1093834279E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119796982E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5666757E-01 ( 1.542eV) occ=1.000 0.4495042E-01 ( 1.223eV) occ=1.000 0.4253222E-01 ( 1.157eV) occ=1.000 0.2316331E-02 ( 0.063eV) occ=1.000 -0.8847789E-01 ( -2.408eV) occ=1.000 -0.9084553E-01 ( -2.472eV) occ=1.000 -0.5317015E+00 ( -14.468eV) occ=1.000 -0.5334430E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9600940E-01 ( 2.613eV) occ=1.000 0.6525300E-01 ( 1.776eV) occ=1.000 0.4534048E-01 ( 1.234eV) occ=1.000 0.2220324E-01 ( 0.604eV) occ=1.000 -0.6401058E-01 ( -1.742eV) occ=1.000 -0.1204393E+00 ( -3.277eV) occ=1.000 -0.5264365E+00 ( -14.325eV) occ=1.000 -0.5514681E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9465528E-01 ( 2.576eV) occ=1.000 0.6680433E-01 ( 1.818eV) occ=1.000 0.5128699E-01 ( 1.396eV) occ=1.000 0.1501162E-01 ( 0.408eV) occ=1.000 -0.6515501E-01 ( -1.773eV) occ=1.000 -0.1173129E+00 ( -3.192eV) occ=1.000 -0.5268241E+00 ( -14.336eV) occ=1.000 -0.5513467E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9380669E-01 ( 2.553eV) occ=1.000 0.6707899E-01 ( 1.825eV) occ=1.000 0.5110052E-01 ( 1.391eV) occ=1.000 0.1772187E-01 ( 0.482eV) occ=1.000 -0.6755788E-01 ( -1.838eV) occ=1.000 -0.1171910E+00 ( -3.189eV) occ=1.000 -0.5269240E+00 ( -14.338eV) occ=1.000 -0.5511048E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056921E+00 ( 2.876eV) occ=1.000 0.1045558E+00 ( 2.845eV) occ=1.000 0.8307255E-01 ( 2.261eV) occ=1.000 0.8253909E-01 ( 2.246eV) occ=1.000 -0.3915480E-01 ( -1.065eV) occ=1.000 -0.1414011E+00 ( -3.848eV) occ=1.000 -0.5296668E+00 ( -14.413eV) occ=1.000 -0.5725952E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9603174E-01 ( 2.613eV) occ=1.000 0.6527304E-01 ( 1.776eV) occ=1.000 0.4541927E-01 ( 1.236eV) occ=1.000 0.2210019E-01 ( 0.601eV) occ=1.000 -0.6397869E-01 ( -1.741eV) occ=1.000 -0.1204553E+00 ( -3.278eV) occ=1.000 -0.5263847E+00 ( -14.324eV) occ=1.000 -0.5515203E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637365E-01 ( 2.622eV) occ=1.000 0.6539224E-01 ( 1.779eV) occ=1.000 0.4676704E-01 ( 1.273eV) occ=1.000 0.2026620E-01 ( 0.551eV) occ=1.000 -0.6291976E-01 ( -1.712eV) occ=1.000 -0.1209260E+00 ( -3.291eV) occ=1.000 -0.5253419E+00 ( -14.295eV) occ=1.000 -0.5525311E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9376348E-01 ( 2.551eV) occ=1.000 0.6708599E-01 ( 1.826eV) occ=1.000 0.5110155E-01 ( 1.391eV) occ=1.000 0.1785717E-01 ( 0.486eV) occ=1.000 -0.6769716E-01 ( -1.842eV) occ=1.000 -0.1171737E+00 ( -3.188eV) occ=1.000 -0.5269246E+00 ( -14.338eV) occ=1.000 -0.5510949E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5666710E-01 ( 1.542eV) occ=1.000 0.4493971E-01 ( 1.223eV) occ=1.000 0.4254171E-01 ( 1.158eV) occ=1.000 0.2316978E-02 ( 0.063eV) occ=1.000 -0.8846127E-01 ( -2.407eV) occ=1.000 -0.9086154E-01 ( -2.472eV) occ=1.000 -0.5317008E+00 ( -14.468eV) occ=1.000 -0.5334437E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439036824E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 -0.00012) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 -0.00002 -0.00019 ) 2 O ( 0.00021 -0.00039 0.00001 ) 3 O ( -0.00018 0.00042 0.00023 ) 4 H ( 0.00006 0.00000 0.00045 ) 5 H ( 0.00004 0.00004 0.00022 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.864645E-03 |F|/nion = 0.172929E-03 max|Fatom|= 0.513850E-03 ( 0.026eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00004 -0.00004 ) ( 0.00004 0.00000 0.00007 ) ( -0.00006 0.00007 0.00007 ) =================================================== |S| = 0.15128E-03 pressure = 0.296E-04 au = 0.871E-02 Mbar = 0.871E+00 GPa = 0.860E+04 atm dE/da = 0.00000 dE/db = 0.00000 dE/dc = 0.00007 dE/dalpha = -0.00040 dE/dbeta = 0.00037 dE/dgamma = -0.00024 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257433E+01 main loop : 0.416633E+01 epilogue : 0.386655E+00 total : 0.712731E+01 cputime/step: 0.867984E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.183661E+00 0.382628E-02 dot products : 0.731547E+00 0.152406E-01 geodesic : 0.135407E+00 0.282098E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.248921E+00 0.518585E-02 local pseudopotentials : 0.151777E-02 0.316203E-04 non-local pseudopotentials : 0.105339E+00 0.219456E-02 hartree potentials : 0.377774E-02 0.787030E-04 ion-ion interaction : 0.209041E-01 0.435501E-03 structure factors : 0.390502E-02 0.813547E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.172344E+00 0.359050E-02 queue fft : 0.813194E+00 0.169415E-01 queue fft (serial) : 0.192809E+00 0.401685E-02 queue fft (message passing): 0.604411E+00 0.125919E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:30 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 82 -34.39036824 -1.1D-06 0.00379 0.00146 0.00015 0.00054 956.2 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:30 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.918 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.035 -0.069 8.479 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.480 alpha= 90.465 beta= 89.560 gamma= 120.101 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64276412 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:32 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033204E+02 -0.10320E-04 0.59368E-03 20 -0.3439035968E+02 -0.35766E-06 0.14600E-05 30 -0.3439036035E+02 -0.94997E-07 0.18443E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036035E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064083280E+01 ( -0.25801E+00/electron) hartree energy : 0.1088162195E+02 ( 0.13602E+01/electron) exc-corr energy : -0.8633209752E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2375040319E+02 ( -0.47501E+01/ion) K.S. kinetic energy : 0.2431009557E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1159388304E+02 ( -0.14492E+01/electron) K.S. V_nl energy : -0.1960034365E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2176324390E+02 ( 0.27204E+01/electron) K.S. V_xc energy : -0.1093895783E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122838583E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.186> orbital energies: 0.5685427E-01 ( 1.547eV) occ=1.000 0.4507195E-01 ( 1.226eV) occ=1.000 0.4279759E-01 ( 1.165eV) occ=1.000 0.2534236E-02 ( 0.069eV) occ=1.000 -0.8830982E-01 ( -2.403eV) occ=1.000 -0.9071770E-01 ( -2.469eV) occ=1.000 -0.5315306E+00 ( -14.464eV) occ=1.000 -0.5332876E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9620575E-01 ( 2.618eV) occ=1.000 0.6544440E-01 ( 1.781eV) occ=1.000 0.4558792E-01 ( 1.241eV) occ=1.000 0.2241344E-01 ( 0.610eV) occ=1.000 -0.6395185E-01 ( -1.740eV) occ=1.000 -0.1202240E+00 ( -3.271eV) occ=1.000 -0.5262127E+00 ( -14.319eV) occ=1.000 -0.5513541E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9504200E-01 ( 2.586eV) occ=1.000 0.6730234E-01 ( 1.831eV) occ=1.000 0.5148817E-01 ( 1.401eV) occ=1.000 0.1521099E-01 ( 0.414eV) occ=1.000 -0.6524393E-01 ( -1.775eV) occ=1.000 -0.1170988E+00 ( -3.186eV) occ=1.000 -0.5266340E+00 ( -14.331eV) occ=1.000 -0.5512954E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9399006E-01 ( 2.558eV) occ=1.000 0.6726923E-01 ( 1.831eV) occ=1.000 0.5131491E-01 ( 1.396eV) occ=1.000 0.1788154E-01 ( 0.487eV) occ=1.000 -0.6732108E-01 ( -1.832eV) occ=1.000 -0.1170711E+00 ( -3.186eV) occ=1.000 -0.5267248E+00 ( -14.333eV) occ=1.000 -0.5509690E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060506E+00 ( 2.886eV) occ=1.000 0.1047418E+00 ( 2.850eV) occ=1.000 0.8329802E-01 ( 2.267eV) occ=1.000 0.8295154E-01 ( 2.257eV) occ=1.000 -0.3904845E-01 ( -1.063eV) occ=1.000 -0.1412695E+00 ( -3.844eV) occ=1.000 -0.5294623E+00 ( -14.408eV) occ=1.000 -0.5725357E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620573E-01 ( 2.618eV) occ=1.000 0.6545977E-01 ( 1.781eV) occ=1.000 0.4566722E-01 ( 1.243eV) occ=1.000 0.2235323E-01 ( 0.608eV) occ=1.000 -0.6394820E-01 ( -1.740eV) occ=1.000 -0.1202368E+00 ( -3.272eV) occ=1.000 -0.5261694E+00 ( -14.318eV) occ=1.000 -0.5513984E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9678288E-01 ( 2.634eV) occ=1.000 0.6586091E-01 ( 1.792eV) occ=1.000 0.4678133E-01 ( 1.273eV) occ=1.000 0.2050124E-01 ( 0.558eV) occ=1.000 -0.6262366E-01 ( -1.704eV) occ=1.000 -0.1209409E+00 ( -3.291eV) occ=1.000 -0.5251756E+00 ( -14.291eV) occ=1.000 -0.5524571E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9397061E-01 ( 2.557eV) occ=1.000 0.6727725E-01 ( 1.831eV) occ=1.000 0.5131731E-01 ( 1.396eV) occ=1.000 0.1795959E-01 ( 0.489eV) occ=1.000 -0.6741181E-01 ( -1.834eV) occ=1.000 -0.1170656E+00 ( -3.186eV) occ=1.000 -0.5267148E+00 ( -14.333eV) occ=1.000 -0.5509691E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5685169E-01 ( 1.547eV) occ=1.000 0.4503741E-01 ( 1.226eV) occ=1.000 0.4283065E-01 ( 1.165eV) occ=1.000 0.2535345E-02 ( 0.069eV) occ=1.000 -0.8829039E-01 ( -2.403eV) occ=1.000 -0.9073527E-01 ( -2.469eV) occ=1.000 -0.5315379E+00 ( -14.464eV) occ=1.000 -0.5332804E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439036035E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258386E+01 main loop : 0.166217E+01 epilogue : 0.385952E+00 total : 0.463199E+01 cputime/step: 0.302214E-01 ( 55 evalulations, 24 linesearches) Time spent doing total step FFTs : 0.199146E+00 0.362083E-02 dot products : 0.395372E+00 0.718858E-02 geodesic : 0.162761E+00 0.295929E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.281142E+00 0.511168E-02 local pseudopotentials : 0.888109E-03 0.161474E-04 non-local pseudopotentials : 0.914948E-01 0.166354E-02 hartree potentials : 0.423193E-02 0.769442E-04 ion-ion interaction : 0.546408E-02 0.993469E-04 structure factors : 0.437378E-02 0.795233E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.188121E+00 0.342038E-02 queue fft : 0.928136E+00 0.168752E-01 queue fft (serial) : 0.220124E+00 0.400225E-02 queue fft (message passing): 0.689945E+00 0.125445E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:34 2012 <<< Line search: step= 1.00 grad=-7.6D-06 hess= 1.5D-05 energy= -34.390360 mode=bracket new step= 0.24 predicted energy= -34.390369 -------- Step 83 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02039935 -0.03892539 4.48736348 2 O 8.0000 0.88450413 1.54668280 1.03901884 3 O 8.0000 1.80164507 -0.04849299 3.44798617 4 H 1.0000 0.88757722 1.52962646 1.98350259 5 H 1.0000 1.78975615 -0.03637140 2.50281121 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.020 -0.039 4.488 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.496 beta= 89.528 gamma= 120.050 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:34 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.073 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.496 beta= 89.528 gamma= 120.050 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64281479 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:37 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439035241E+02 -0.58820E-05 0.33850E-03 20 -0.3439036800E+02 -0.18892E-06 0.80692E-06 30 -0.3439036823E+02 -0.94110E-07 0.41766E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:38 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036823E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066373248E+01 ( -0.25830E+00/electron) hartree energy : 0.1088551725E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632863480E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374410941E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430847286E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159712111E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959301505E+01 ( -0.24491E+00/electron) K.S. V_Hart energy : 0.2177103450E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093849515E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120548909E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5671137E-01 ( 1.543eV) occ=1.000 0.4495394E-01 ( 1.223eV) occ=1.000 0.4262182E-01 ( 1.160eV) occ=1.000 0.2370239E-02 ( 0.064eV) occ=1.000 -0.8844209E-01 ( -2.407eV) occ=1.000 -0.9081025E-01 ( -2.471eV) occ=1.000 -0.5316717E+00 ( -14.468eV) occ=1.000 -0.5333920E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9605422E-01 ( 2.614eV) occ=1.000 0.6530154E-01 ( 1.777eV) occ=1.000 0.4539894E-01 ( 1.235eV) occ=1.000 0.2225515E-01 ( 0.606eV) occ=1.000 -0.6399666E-01 ( -1.741eV) occ=1.000 -0.1203873E+00 ( -3.276eV) occ=1.000 -0.5263823E+00 ( -14.324eV) occ=1.000 -0.5514387E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9474498E-01 ( 2.578eV) occ=1.000 0.6692691E-01 ( 1.821eV) occ=1.000 0.5133354E-01 ( 1.397eV) occ=1.000 0.1506161E-01 ( 0.410eV) occ=1.000 -0.6517747E-01 ( -1.774eV) occ=1.000 -0.1172611E+00 ( -3.191eV) occ=1.000 -0.5267781E+00 ( -14.334eV) occ=1.000 -0.5513326E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9384783E-01 ( 2.554eV) occ=1.000 0.6712786E-01 ( 1.827eV) occ=1.000 0.5115089E-01 ( 1.392eV) occ=1.000 0.1776149E-01 ( 0.483eV) occ=1.000 -0.6750051E-01 ( -1.837eV) occ=1.000 -0.1171623E+00 ( -3.188eV) occ=1.000 -0.5268758E+00 ( -14.337eV) occ=1.000 -0.5510700E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057756E+00 ( 2.878eV) occ=1.000 0.1045969E+00 ( 2.846eV) occ=1.000 0.8313097E-01 ( 2.262eV) occ=1.000 0.8264277E-01 ( 2.249eV) occ=1.000 -0.3912952E-01 ( -1.065eV) occ=1.000 -0.1413695E+00 ( -3.847eV) occ=1.000 -0.5296170E+00 ( -14.412eV) occ=1.000 -0.5725794E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9607092E-01 ( 2.614eV) occ=1.000 0.6532067E-01 ( 1.777eV) occ=1.000 0.4547701E-01 ( 1.238eV) occ=1.000 0.2216366E-01 ( 0.603eV) occ=1.000 -0.6397189E-01 ( -1.741eV) occ=1.000 -0.1204025E+00 ( -3.276eV) occ=1.000 -0.5263325E+00 ( -14.322eV) occ=1.000 -0.5514889E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9647052E-01 ( 2.625eV) occ=1.000 0.6550866E-01 ( 1.783eV) occ=1.000 0.4676767E-01 ( 1.273eV) occ=1.000 0.2032519E-01 ( 0.553eV) occ=1.000 -0.6284798E-01 ( -1.710eV) occ=1.000 -0.1209302E+00 ( -3.291eV) occ=1.000 -0.5253016E+00 ( -14.294eV) occ=1.000 -0.5525115E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9381058E-01 ( 2.553eV) occ=1.000 0.6713490E-01 ( 1.827eV) occ=1.000 0.5115155E-01 ( 1.392eV) occ=1.000 0.1788358E-01 ( 0.487eV) occ=1.000 -0.6762811E-01 ( -1.840eV) occ=1.000 -0.1171478E+00 ( -3.188eV) occ=1.000 -0.5268739E+00 ( -14.337eV) occ=1.000 -0.5510626E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671030E-01 ( 1.543eV) occ=1.000 0.4493775E-01 ( 1.223eV) occ=1.000 0.4263674E-01 ( 1.160eV) occ=1.000 0.2371015E-02 ( 0.065eV) occ=1.000 -0.8842367E-01 ( -2.406eV) occ=1.000 -0.9082772E-01 ( -2.472eV) occ=1.000 -0.5316730E+00 ( -14.468eV) occ=1.000 -0.5333907E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036823E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00001 -0.00015) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00001 0.00010 ) 2 O ( 0.00020 -0.00039 -0.00033 ) 3 O ( -0.00020 0.00041 0.00013 ) 4 H ( 0.00006 -0.00003 0.00066 ) 5 H ( 0.00000 0.00005 0.00029 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.103819E-02 |F|/nion = 0.207637E-03 max|Fatom|= 0.667384E-03 ( 0.034eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00002 -0.00005 ) ( -0.00001 -0.00001 0.00008 ) ( -0.00008 0.00007 0.00005 ) =================================================== |S| = 0.15326E-03 pressure = 0.793E-05 au = 0.233E-02 Mbar = 0.233E+00 GPa = 0.230E+04 atm dE/da = -0.00001 dE/db = -0.00001 dE/dc = 0.00005 dE/dalpha = -0.00041 dE/dbeta = 0.00047 dE/dgamma = 0.00009 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258348E+01 main loop : 0.425221E+01 epilogue : 0.391080E+00 total : 0.722676E+01 cputime/step: 0.833766E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.192721E+00 0.377885E-02 dot products : 0.751815E+00 0.147415E-01 geodesic : 0.143235E+00 0.280852E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.264520E+00 0.518667E-02 local pseudopotentials : 0.150990E-02 0.296060E-04 non-local pseudopotentials : 0.110075E+00 0.215834E-02 hartree potentials : 0.397301E-02 0.779021E-04 ion-ion interaction : 0.208900E-01 0.409608E-03 structure factors : 0.404570E-02 0.793274E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.181624E+00 0.356126E-02 queue fft : 0.863560E+00 0.169326E-01 queue fft (serial) : 0.204842E+00 0.401650E-02 queue fft (message passing): 0.641772E+00 0.125838E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:42 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 83 -34.39036823 1.2D-08 0.00563 0.00181 0.00017 0.00038 968.1 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.115910E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.074 8.479 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.498 beta= 89.502 gamma= 120.078 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64284914 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033981E+02 -0.84458E-05 0.48599E-03 20 -0.3439036238E+02 -0.28261E-06 0.12003E-05 30 -0.3439036291E+02 -0.74077E-07 0.14116E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:46 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036291E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064869121E+01 ( -0.25811E+00/electron) hartree energy : 0.1088261234E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633038548E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374858539E+02 ( -0.47497E+01/ion) K.S. kinetic energy : 0.2430951048E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159468627E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1959999287E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2176522467E+02 ( 0.27207E+01/electron) K.S. V_xc energy : -0.1093874249E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122278201E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5681144E-01 ( 1.546eV) occ=1.000 0.4503443E-01 ( 1.225eV) occ=1.000 0.4274870E-01 ( 1.163eV) occ=1.000 0.2490059E-02 ( 0.068eV) occ=1.000 -0.8840032E-01 ( -2.406eV) occ=1.000 -0.9071581E-01 ( -2.469eV) occ=1.000 -0.5315569E+00 ( -14.465eV) occ=1.000 -0.5333701E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617812E-01 ( 2.617eV) occ=1.000 0.6541167E-01 ( 1.780eV) occ=1.000 0.4554539E-01 ( 1.239eV) occ=1.000 0.2234913E-01 ( 0.608eV) occ=1.000 -0.6400893E-01 ( -1.742eV) occ=1.000 -0.1202605E+00 ( -3.272eV) occ=1.000 -0.5262658E+00 ( -14.321eV) occ=1.000 -0.5514094E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9489392E-01 ( 2.582eV) occ=1.000 0.6713637E-01 ( 1.827eV) occ=1.000 0.5148021E-01 ( 1.401eV) occ=1.000 0.1520097E-01 ( 0.414eV) occ=1.000 -0.6532069E-01 ( -1.777eV) occ=1.000 -0.1170670E+00 ( -3.186eV) occ=1.000 -0.5266997E+00 ( -14.332eV) occ=1.000 -0.5513115E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9398547E-01 ( 2.557eV) occ=1.000 0.6726195E-01 ( 1.830eV) occ=1.000 0.5125184E-01 ( 1.395eV) occ=1.000 0.1782032E-01 ( 0.485eV) occ=1.000 -0.6736144E-01 ( -1.833eV) occ=1.000 -0.1171476E+00 ( -3.188eV) occ=1.000 -0.5267509E+00 ( -14.334eV) occ=1.000 -0.5510448E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058931E+00 ( 2.882eV) occ=1.000 0.1047647E+00 ( 2.851eV) occ=1.000 0.8327110E-01 ( 2.266eV) occ=1.000 0.8283986E-01 ( 2.254eV) occ=1.000 -0.3911128E-01 ( -1.064eV) occ=1.000 -0.1412892E+00 ( -3.845eV) occ=1.000 -0.5295018E+00 ( -14.409eV) occ=1.000 -0.5725732E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9622105E-01 ( 2.618eV) occ=1.000 0.6543633E-01 ( 1.781eV) occ=1.000 0.4558953E-01 ( 1.241eV) occ=1.000 0.2223982E-01 ( 0.605eV) occ=1.000 -0.6398710E-01 ( -1.741eV) occ=1.000 -0.1202560E+00 ( -3.272eV) occ=1.000 -0.5262568E+00 ( -14.320eV) occ=1.000 -0.5514234E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9661635E-01 ( 2.629eV) occ=1.000 0.6572051E-01 ( 1.788eV) occ=1.000 0.4676755E-01 ( 1.273eV) occ=1.000 0.2055968E-01 ( 0.559eV) occ=1.000 -0.6269289E-01 ( -1.706eV) occ=1.000 -0.1209776E+00 ( -3.292eV) occ=1.000 -0.5251810E+00 ( -14.291eV) occ=1.000 -0.5525231E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9394223E-01 ( 2.556eV) occ=1.000 0.6724393E-01 ( 1.830eV) occ=1.000 0.5126995E-01 ( 1.395eV) occ=1.000 0.1789383E-01 ( 0.487eV) occ=1.000 -0.6745302E-01 ( -1.836eV) occ=1.000 -0.1171132E+00 ( -3.187eV) occ=1.000 -0.5267633E+00 ( -14.334eV) occ=1.000 -0.5510283E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5681344E-01 ( 1.546eV) occ=1.000 0.4502502E-01 ( 1.225eV) occ=1.000 0.4275749E-01 ( 1.163eV) occ=1.000 0.2490110E-02 ( 0.068eV) occ=1.000 -0.8837053E-01 ( -2.405eV) occ=1.000 -0.9074662E-01 ( -2.469eV) occ=1.000 -0.5315465E+00 ( -14.464eV) occ=1.000 -0.5333804E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036291E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260778E+01 main loop : 0.166794E+01 epilogue : 0.386628E+00 total : 0.466235E+01 cputime/step: 0.303263E-01 ( 55 evalulations, 24 linesearches) Time spent doing total step FFTs : 0.201940E+00 0.367163E-02 dot products : 0.401961E+00 0.730838E-02 geodesic : 0.161778E+00 0.294142E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.281261E+00 0.511384E-02 local pseudopotentials : 0.123024E-03 0.223680E-05 non-local pseudopotentials : 0.915189E-01 0.166398E-02 hartree potentials : 0.425363E-02 0.773387E-04 ion-ion interaction : 0.542021E-02 0.985492E-04 structure factors : 0.362085E-02 0.658337E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.189974E+00 0.345407E-02 queue fft : 0.931717E+00 0.169403E-01 queue fft (serial) : 0.220895E+00 0.401627E-02 queue fft (message passing): 0.692441E+00 0.125898E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:46 2012 <<< Line search: step= 1.00 grad=-6.5D-06 hess= 1.2D-05 energy= -34.390363 mode=bracket new step= 0.27 predicted energy= -34.390369 -------- Step 84 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02109448 -0.03894804 4.48735691 2 O 8.0000 0.88493019 1.54658338 1.04042489 3 O 8.0000 1.80226821 -0.04834287 3.44865583 4 H 1.0000 0.88757752 1.52949461 1.98476506 5 H 1.0000 1.79009227 -0.03702077 2.50348468 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.039 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.496 beta= 89.521 gamma= 120.057 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:46 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.073 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.496 beta= 89.521 gamma= 120.057 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64282423 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:49 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439035576E+02 -0.45871E-05 0.25575E-03 20 -0.3439036790E+02 -0.15055E-06 0.65363E-06 30 -0.3439036808E+02 -0.75162E-07 0.33507E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:50 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036808E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065962295E+01 ( -0.25825E+00/electron) hartree energy : 0.1088471577E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632912292E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374534169E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430876030E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159644861E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959495517E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176943155E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093856397E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121026543E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5673760E-01 ( 1.544eV) occ=1.000 0.4495469E-01 ( 1.223eV) occ=1.000 0.4267733E-01 ( 1.161eV) occ=1.000 0.2403954E-02 ( 0.065eV) occ=1.000 -0.8843652E-01 ( -2.406eV) occ=1.000 -0.9077883E-01 ( -2.470eV) occ=1.000 -0.5316595E+00 ( -14.467eV) occ=1.000 -0.5333661E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9608595E-01 ( 2.615eV) occ=1.000 0.6533350E-01 ( 1.778eV) occ=1.000 0.4543765E-01 ( 1.236eV) occ=1.000 0.2228178E-01 ( 0.606eV) occ=1.000 -0.6400012E-01 ( -1.742eV) occ=1.000 -0.1203526E+00 ( -3.275eV) occ=1.000 -0.5263514E+00 ( -14.323eV) occ=1.000 -0.5514289E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9478343E-01 ( 2.579eV) occ=1.000 0.6698678E-01 ( 1.823eV) occ=1.000 0.5137214E-01 ( 1.398eV) occ=1.000 0.1510090E-01 ( 0.411eV) occ=1.000 -0.6521740E-01 ( -1.775eV) occ=1.000 -0.1172078E+00 ( -3.189eV) occ=1.000 -0.5267578E+00 ( -14.334eV) occ=1.000 -0.5513250E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388282E-01 ( 2.555eV) occ=1.000 0.6716691E-01 ( 1.828eV) occ=1.000 0.5117726E-01 ( 1.393eV) occ=1.000 0.1777832E-01 ( 0.484eV) occ=1.000 -0.6746372E-01 ( -1.836eV) occ=1.000 -0.1171585E+00 ( -3.188eV) occ=1.000 -0.5268427E+00 ( -14.336eV) occ=1.000 -0.5510614E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058048E+00 ( 2.879eV) occ=1.000 0.1046395E+00 ( 2.847eV) occ=1.000 0.8317228E-01 ( 2.263eV) occ=1.000 0.8269998E-01 ( 2.250eV) occ=1.000 -0.3912498E-01 ( -1.065eV) occ=1.000 -0.1413477E+00 ( -3.846eV) occ=1.000 -0.5295860E+00 ( -14.411eV) occ=1.000 -0.5725765E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9610962E-01 ( 2.615eV) occ=1.000 0.6535434E-01 ( 1.778eV) occ=1.000 0.4550596E-01 ( 1.238eV) occ=1.000 0.2218618E-01 ( 0.604eV) occ=1.000 -0.6397653E-01 ( -1.741eV) occ=1.000 -0.1203622E+00 ( -3.275eV) occ=1.000 -0.5263129E+00 ( -14.322eV) occ=1.000 -0.5514693E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9650836E-01 ( 2.626eV) occ=1.000 0.6556891E-01 ( 1.784eV) occ=1.000 0.4676551E-01 ( 1.273eV) occ=1.000 0.2039094E-01 ( 0.555eV) occ=1.000 -0.6280568E-01 ( -1.709eV) occ=1.000 -0.1209434E+00 ( -3.291eV) occ=1.000 -0.5252695E+00 ( -14.293eV) occ=1.000 -0.5525131E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384415E-01 ( 2.554eV) occ=1.000 0.6716685E-01 ( 1.828eV) occ=1.000 0.5118216E-01 ( 1.393eV) occ=1.000 0.1788781E-01 ( 0.487eV) occ=1.000 -0.6758049E-01 ( -1.839eV) occ=1.000 -0.1171383E+00 ( -3.188eV) occ=1.000 -0.5268447E+00 ( -14.336eV) occ=1.000 -0.5510514E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673740E-01 ( 1.544eV) occ=1.000 0.4494071E-01 ( 1.223eV) occ=1.000 0.4269021E-01 ( 1.162eV) occ=1.000 0.2404545E-02 ( 0.065eV) occ=1.000 -0.8841425E-01 ( -2.406eV) occ=1.000 -0.9080069E-01 ( -2.471eV) occ=1.000 -0.5316574E+00 ( -14.467eV) occ=1.000 -0.5333682E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036808E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 -0.00014) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00000 0.00032 ) 2 O ( 0.00017 -0.00038 -0.00065 ) 3 O ( -0.00019 0.00037 0.00011 ) 4 H ( 0.00006 -0.00006 0.00072 ) 5 H ( -0.00001 0.00007 0.00023 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.121276E-02 |F|/nion = 0.242551E-03 max|Fatom|= 0.772552E-03 ( 0.040eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00003 -0.00005 -0.00003 ) ( -0.00004 -0.00001 0.00007 ) ( -0.00006 0.00007 0.00005 ) =================================================== |S| = 0.14304E-03 pressure = 0.324E-05 au = 0.952E-03 Mbar = 0.952E-01 GPa = 0.939E+03 atm dE/da = -0.00001 dE/db = -0.00001 dE/dc = 0.00005 dE/dalpha = -0.00042 dE/dbeta = 0.00033 dE/dgamma = 0.00027 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261391E+01 main loop : 0.424357E+01 epilogue : 0.388730E+00 total : 0.724622E+01 cputime/step: 0.832073E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.194485E+00 0.381343E-02 dot products : 0.741772E+00 0.145445E-01 geodesic : 0.143141E+00 0.280668E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.264380E+00 0.518393E-02 local pseudopotentials : 0.151563E-02 0.297182E-04 non-local pseudopotentials : 0.110562E+00 0.216787E-02 hartree potentials : 0.395036E-02 0.774580E-04 ion-ion interaction : 0.208907E-01 0.409622E-03 structure factors : 0.406763E-02 0.797575E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.183630E+00 0.360059E-02 queue fft : 0.865445E+00 0.169695E-01 queue fft (serial) : 0.204990E+00 0.401940E-02 queue fft (message passing): 0.643708E+00 0.126217E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:54 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 84 -34.39036808 1.5D-07 0.00613 0.00216 0.00016 0.00034 980.1 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:54 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.118352E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.041 -0.080 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.540 beta= 89.487 gamma= 120.050 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64285643 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:21:56 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036684E+02 -0.20535E-06 0.97240E-05 20 -0.3439036717E+02 -0.71119E-07 0.93459E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:21:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036717E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066072851E+01 ( -0.25826E+00/electron) hartree energy : 0.1088483316E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632853296E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374509904E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430856139E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159652472E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959489698E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176966632E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093849118E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120938104E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673525E-01 ( 1.544eV) occ=1.000 0.4496403E-01 ( 1.224eV) occ=1.000 0.4265573E-01 ( 1.161eV) occ=1.000 0.2396664E-02 ( 0.065eV) occ=1.000 -0.8846927E-01 ( -2.407eV) occ=1.000 -0.9076043E-01 ( -2.470eV) occ=1.000 -0.5316485E+00 ( -14.467eV) occ=1.000 -0.5333913E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611703E-01 ( 2.615eV) occ=1.000 0.6533620E-01 ( 1.778eV) occ=1.000 0.4541096E-01 ( 1.236eV) occ=1.000 0.2223438E-01 ( 0.605eV) occ=1.000 -0.6400386E-01 ( -1.742eV) occ=1.000 -0.1203405E+00 ( -3.275eV) occ=1.000 -0.5263798E+00 ( -14.324eV) occ=1.000 -0.5514177E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9472875E-01 ( 2.578eV) occ=1.000 0.6692859E-01 ( 1.821eV) occ=1.000 0.5139538E-01 ( 1.399eV) occ=1.000 0.1510870E-01 ( 0.411eV) occ=1.000 -0.6524762E-01 ( -1.775eV) occ=1.000 -0.1171639E+00 ( -3.188eV) occ=1.000 -0.5267809E+00 ( -14.335eV) occ=1.000 -0.5513121E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389195E-01 ( 2.555eV) occ=1.000 0.6717098E-01 ( 1.828eV) occ=1.000 0.5116520E-01 ( 1.392eV) occ=1.000 0.1776186E-01 ( 0.483eV) occ=1.000 -0.6745965E-01 ( -1.836eV) occ=1.000 -0.1171753E+00 ( -3.189eV) occ=1.000 -0.5268406E+00 ( -14.336eV) occ=1.000 -0.5510764E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057333E+00 ( 2.877eV) occ=1.000 0.1046874E+00 ( 2.849eV) occ=1.000 0.8317856E-01 ( 2.263eV) occ=1.000 0.8266609E-01 ( 2.249eV) occ=1.000 -0.3913611E-01 ( -1.065eV) occ=1.000 -0.1413447E+00 ( -3.846eV) occ=1.000 -0.5295867E+00 ( -14.411eV) occ=1.000 -0.5725819E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612433E-01 ( 2.616eV) occ=1.000 0.6535444E-01 ( 1.778eV) occ=1.000 0.4549421E-01 ( 1.238eV) occ=1.000 0.2215671E-01 ( 0.603eV) occ=1.000 -0.6398572E-01 ( -1.741eV) occ=1.000 -0.1203588E+00 ( -3.275eV) occ=1.000 -0.5263276E+00 ( -14.322eV) occ=1.000 -0.5514706E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9643474E-01 ( 2.624eV) occ=1.000 0.6552631E-01 ( 1.783eV) occ=1.000 0.4678633E-01 ( 1.273eV) occ=1.000 0.2045518E-01 ( 0.557eV) occ=1.000 -0.6282485E-01 ( -1.710eV) occ=1.000 -0.1209629E+00 ( -3.292eV) occ=1.000 -0.5252393E+00 ( -14.293eV) occ=1.000 -0.5525442E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386196E-01 ( 2.554eV) occ=1.000 0.6718009E-01 ( 1.828eV) occ=1.000 0.5116511E-01 ( 1.392eV) occ=1.000 0.1787084E-01 ( 0.486eV) occ=1.000 -0.6758035E-01 ( -1.839eV) occ=1.000 -0.1171680E+00 ( -3.188eV) occ=1.000 -0.5268333E+00 ( -14.336eV) occ=1.000 -0.5510733E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673369E-01 ( 1.544eV) occ=1.000 0.4493970E-01 ( 1.223eV) occ=1.000 0.4267853E-01 ( 1.161eV) occ=1.000 0.2397624E-02 ( 0.065eV) occ=1.000 -0.8845073E-01 ( -2.407eV) occ=1.000 -0.9077765E-01 ( -2.470eV) occ=1.000 -0.5316521E+00 ( -14.467eV) occ=1.000 -0.5333878E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036717E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262493E+01 main loop : 0.911875E+00 epilogue : 0.389545E+00 total : 0.392635E+01 cputime/step: 0.303958E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.110219E+00 0.367397E-02 dot products : 0.298212E+00 0.994042E-02 geodesic : 0.863771E-01 0.287924E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.153500E+00 0.511668E-02 local pseudopotentials : 0.123978E-03 0.413259E-05 non-local pseudopotentials : 0.504658E-01 0.168219E-02 hartree potentials : 0.234008E-02 0.780026E-04 ion-ion interaction : 0.360012E-02 0.120004E-03 structure factors : 0.214362E-02 0.714538E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.105602E+00 0.352008E-02 queue fft : 0.508653E+00 0.169551E-01 queue fft (serial) : 0.120583E+00 0.401942E-02 queue fft (message passing): 0.378069E+00 0.126023E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:21:57 2012 <<< Line search: step= 0.50 grad=-2.8D-06 hess= 9.2D-06 energy= -34.390367 mode=bracket new step= 0.15 predicted energy= -34.390368 -------- Step 85 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02142321 -0.03998370 4.48739177 2 O 8.0000 0.88509646 1.54637017 1.04060176 3 O 8.0000 1.80258265 -0.04898962 3.44877904 4 H 1.0000 0.88770680 1.52906226 1.98496095 5 H 1.0000 1.79030285 -0.03757433 2.50362716 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.040 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.510 beta= 89.511 gamma= 120.055 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:21:57 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.075 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.510 beta= 89.511 gamma= 120.055 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64283392 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:00 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036827E+02 -0.77254E-07 0.47347E-05 20 -0.3439036832E+02 -0.55165E-07 0.84278E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:01 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036832E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065984009E+01 ( -0.25825E+00/electron) hartree energy : 0.1088476429E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632895323E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374526825E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430870783E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159647713E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959496405E+01 ( -0.24494E+00/electron) K.S. V_Hart energy : 0.2176952858E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093854355E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120992744E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5673797E-01 ( 1.544eV) occ=1.000 0.4495895E-01 ( 1.223eV) occ=1.000 0.4267181E-01 ( 1.161eV) occ=1.000 0.2402752E-02 ( 0.065eV) occ=1.000 -0.8844570E-01 ( -2.407eV) occ=1.000 -0.9077216E-01 ( -2.470eV) occ=1.000 -0.5316573E+00 ( -14.467eV) occ=1.000 -0.5333732E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9609663E-01 ( 2.615eV) occ=1.000 0.6533543E-01 ( 1.778eV) occ=1.000 0.4543089E-01 ( 1.236eV) occ=1.000 0.2226877E-01 ( 0.606eV) occ=1.000 -0.6400075E-01 ( -1.742eV) occ=1.000 -0.1203478E+00 ( -3.275eV) occ=1.000 -0.5263602E+00 ( -14.323eV) occ=1.000 -0.5514259E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9476865E-01 ( 2.579eV) occ=1.000 0.6697083E-01 ( 1.822eV) occ=1.000 0.5138025E-01 ( 1.398eV) occ=1.000 0.1510403E-01 ( 0.411eV) occ=1.000 -0.6522636E-01 ( -1.775eV) occ=1.000 -0.1171933E+00 ( -3.189eV) occ=1.000 -0.5267650E+00 ( -14.334eV) occ=1.000 -0.5513215E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388680E-01 ( 2.555eV) occ=1.000 0.6716929E-01 ( 1.828eV) occ=1.000 0.5117500E-01 ( 1.393eV) occ=1.000 0.1777438E-01 ( 0.484eV) occ=1.000 -0.6746301E-01 ( -1.836eV) occ=1.000 -0.1171629E+00 ( -3.188eV) occ=1.000 -0.5268423E+00 ( -14.336eV) occ=1.000 -0.5510664E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057850E+00 ( 2.879eV) occ=1.000 0.1046551E+00 ( 2.848eV) occ=1.000 0.8317518E-01 ( 2.263eV) occ=1.000 0.8269148E-01 ( 2.250eV) occ=1.000 -0.3912757E-01 ( -1.065eV) occ=1.000 -0.1413461E+00 ( -3.846eV) occ=1.000 -0.5295863E+00 ( -14.411eV) occ=1.000 -0.5725786E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9611533E-01 ( 2.615eV) occ=1.000 0.6535550E-01 ( 1.778eV) occ=1.000 0.4550382E-01 ( 1.238eV) occ=1.000 0.2217843E-01 ( 0.604eV) occ=1.000 -0.6397855E-01 ( -1.741eV) occ=1.000 -0.1203603E+00 ( -3.275eV) occ=1.000 -0.5263175E+00 ( -14.322eV) occ=1.000 -0.5514700E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9648786E-01 ( 2.626eV) occ=1.000 0.6555766E-01 ( 1.784eV) occ=1.000 0.4677214E-01 ( 1.273eV) occ=1.000 0.2041154E-01 ( 0.555eV) occ=1.000 -0.6281026E-01 ( -1.709eV) occ=1.000 -0.1209488E+00 ( -3.291eV) occ=1.000 -0.5252605E+00 ( -14.293eV) occ=1.000 -0.5525229E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385077E-01 ( 2.554eV) occ=1.000 0.6717199E-01 ( 1.828eV) occ=1.000 0.5117842E-01 ( 1.393eV) occ=1.000 0.1788356E-01 ( 0.487eV) occ=1.000 -0.6757902E-01 ( -1.839eV) occ=1.000 -0.1171468E+00 ( -3.188eV) occ=1.000 -0.5268415E+00 ( -14.336eV) occ=1.000 -0.5510584E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673735E-01 ( 1.544eV) occ=1.000 0.4494175E-01 ( 1.223eV) occ=1.000 0.4268777E-01 ( 1.162eV) occ=1.000 0.2403450E-02 ( 0.065eV) occ=1.000 -0.8842477E-01 ( -2.406eV) occ=1.000 -0.9079241E-01 ( -2.471eV) occ=1.000 -0.5316570E+00 ( -14.467eV) occ=1.000 -0.5333735E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036832E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 -0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 0.00027 ) 2 O ( 0.00016 -0.00035 -0.00069 ) 3 O ( -0.00019 0.00033 0.00023 ) 4 H ( 0.00006 -0.00006 0.00063 ) 5 H ( -0.00001 0.00006 0.00014 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.115004E-02 |F|/nion = 0.230008E-03 max|Fatom|= 0.784231E-03 ( 0.040eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00004 -0.00003 ) ( -0.00004 0.00000 0.00006 ) ( -0.00006 0.00007 0.00005 ) =================================================== |S| = 0.13577E-03 pressure = 0.819E-05 au = 0.241E-02 Mbar = 0.241E+00 GPa = 0.238E+04 atm dE/da = 0.00000 dE/db = 0.00000 dE/dc = 0.00005 dE/dalpha = -0.00039 dE/dbeta = 0.00032 dE/dgamma = 0.00024 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257794E+01 main loop : 0.351495E+01 epilogue : 0.390780E+00 total : 0.648368E+01 cputime/step: 0.135191E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104372E+00 0.401431E-02 dot products : 0.652029E+00 0.250780E-01 geodesic : 0.701809E-01 0.269926E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137259E+00 0.527920E-02 local pseudopotentials : 0.151920E-02 0.584309E-04 non-local pseudopotentials : 0.696573E-01 0.267913E-02 hartree potentials : 0.207210E-02 0.796960E-04 ion-ion interaction : 0.190609E-01 0.733110E-03 structure factors : 0.261066E-02 0.100410E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.980799E-01 0.377230E-02 queue fft : 0.440456E+00 0.169406E-01 queue fft (serial) : 0.104206E+00 0.400792E-02 queue fft (message passing): 0.327434E+00 0.125936E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:04 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 85 -34.39036832 -2.4D-07 0.00579 0.00205 0.00007 0.00023 990.5 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:04 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.115328E-06 ( 0.800000E+01) - error(after)= 0.355271E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.136040E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.093 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.630 beta= 89.413 gamma= 120.034 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64288440 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:07 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036452E+02 -0.34560E-06 0.14146E-04 20 -0.3439036512E+02 -0.78670E-07 0.67985E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036512E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066391770E+01 ( -0.25830E+00/electron) hartree energy : 0.1088548098E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632733356E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374409282E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430798743E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159701230E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959230009E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177096196E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093833380E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120460570E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672187E-01 ( 1.543eV) occ=1.000 0.4498462E-01 ( 1.224eV) occ=1.000 0.4258700E-01 ( 1.159eV) occ=1.000 0.2365378E-02 ( 0.064eV) occ=1.000 -0.8852589E-01 ( -2.409eV) occ=1.000 -0.9073302E-01 ( -2.469eV) occ=1.000 -0.5316249E+00 ( -14.466eV) occ=1.000 -0.5334357E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9615694E-01 ( 2.617eV) occ=1.000 0.6532144E-01 ( 1.778eV) occ=1.000 0.4534260E-01 ( 1.234eV) occ=1.000 0.2213859E-01 ( 0.602eV) occ=1.000 -0.6398812E-01 ( -1.741eV) occ=1.000 -0.1203367E+00 ( -3.275eV) occ=1.000 -0.5264409E+00 ( -14.325eV) occ=1.000 -0.5513861E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9461199E-01 ( 2.575eV) occ=1.000 0.6679130E-01 ( 1.817eV) occ=1.000 0.5142370E-01 ( 1.399eV) occ=1.000 0.1509586E-01 ( 0.411eV) occ=1.000 -0.6524995E-01 ( -1.776eV) occ=1.000 -0.1171136E+00 ( -3.187eV) occ=1.000 -0.5268335E+00 ( -14.336eV) occ=1.000 -0.5512740E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389813E-01 ( 2.555eV) occ=1.000 0.6716256E-01 ( 1.828eV) occ=1.000 0.5112575E-01 ( 1.391eV) occ=1.000 0.1773402E-01 ( 0.483eV) occ=1.000 -0.6747535E-01 ( -1.836eV) occ=1.000 -0.1172075E+00 ( -3.189eV) occ=1.000 -0.5268401E+00 ( -14.336eV) occ=1.000 -0.5510981E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055875E+00 ( 2.873eV) occ=1.000 0.1047639E+00 ( 2.851eV) occ=1.000 0.8316565E-01 ( 2.263eV) occ=1.000 0.8257309E-01 ( 2.247eV) occ=1.000 -0.3913559E-01 ( -1.065eV) occ=1.000 -0.1413501E+00 ( -3.846eV) occ=1.000 -0.5296012E+00 ( -14.411eV) occ=1.000 -0.5725792E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9614471E-01 ( 2.616eV) occ=1.000 0.6533732E-01 ( 1.778eV) occ=1.000 0.4544922E-01 ( 1.237eV) occ=1.000 0.2207795E-01 ( 0.601eV) occ=1.000 -0.6397327E-01 ( -1.741eV) occ=1.000 -0.1203679E+00 ( -3.275eV) occ=1.000 -0.5263663E+00 ( -14.323eV) occ=1.000 -0.5514596E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9627950E-01 ( 2.620eV) occ=1.000 0.6542188E-01 ( 1.780eV) occ=1.000 0.4685668E-01 ( 1.275eV) occ=1.000 0.2053672E-01 ( 0.559eV) occ=1.000 -0.6288427E-01 ( -1.711eV) occ=1.000 -0.1209851E+00 ( -3.292eV) occ=1.000 -0.5251849E+00 ( -14.291eV) occ=1.000 -0.5525942E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.182> orbital energies: 0.9387582E-01 ( 2.555eV) occ=1.000 0.6718456E-01 ( 1.828eV) occ=1.000 0.5111875E-01 ( 1.391eV) occ=1.000 0.1785473E-01 ( 0.486eV) occ=1.000 -0.6760580E-01 ( -1.840eV) occ=1.000 -0.1172161E+00 ( -3.190eV) occ=1.000 -0.5268207E+00 ( -14.336eV) occ=1.000 -0.5511031E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671897E-01 ( 1.543eV) occ=1.000 0.4495039E-01 ( 1.223eV) occ=1.000 0.4261904E-01 ( 1.160eV) occ=1.000 0.2366746E-02 ( 0.064eV) occ=1.000 -0.8851211E-01 ( -2.409eV) occ=1.000 -0.9074449E-01 ( -2.469eV) occ=1.000 -0.5316337E+00 ( -14.467eV) occ=1.000 -0.5334270E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439036512E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258959E+01 main loop : 0.962862E+00 epilogue : 0.383537E+00 total : 0.393599E+01 cputime/step: 0.300894E-01 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.117112E+00 0.365977E-02 dot products : 0.299216E+00 0.935049E-02 geodesic : 0.894973E-01 0.279679E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.163465E+00 0.510827E-02 local pseudopotentials : 0.124216E-03 0.388175E-05 non-local pseudopotentials : 0.533469E-01 0.166709E-02 hartree potentials : 0.249577E-02 0.779927E-04 ion-ion interaction : 0.359106E-02 0.112221E-03 structure factors : 0.225925E-02 0.706016E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.110978E+00 0.346806E-02 queue fft : 0.539275E+00 0.168523E-01 queue fft (serial) : 0.128689E+00 0.402155E-02 queue fft (message passing): 0.400011E+00 0.125004E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:08 2012 <<< Line search: step= 0.90 grad=-2.8D-06 hess= 7.1D-06 energy= -34.390365 mode=bracket new step= 0.20 predicted energy= -34.390369 -------- Step 86 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025340 -0.00005263 0.00000761 2 O 8.0000 0.88536608 1.54593767 1.04063856 3 O 8.0000 1.80322405 -0.05038054 3.44890194 4 H 1.0000 0.88807001 1.52819644 1.98504583 5 H 1.0000 1.79075973 -0.03857831 2.50375777 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.536 beta= 89.489 gamma= 120.050 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:08 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.041 -0.079 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.536 beta= 89.489 gamma= 120.050 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64284477 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036701E+02 -0.20616E-06 0.86569E-05 20 -0.3439036724E+02 -0.94731E-07 0.22782E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:11 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036724E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066102567E+01 ( -0.25826E+00/electron) hartree energy : 0.1088489302E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632855250E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374500749E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430853573E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159658746E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959432457E+01 ( -0.24493E+00/electron) K.S. V_Hart energy : 0.2176978604E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093849109E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120892263E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673197E-01 ( 1.544eV) occ=1.000 0.4496156E-01 ( 1.223eV) occ=1.000 0.4265152E-01 ( 1.161eV) occ=1.000 0.2392420E-02 ( 0.065eV) occ=1.000 -0.8846553E-01 ( -2.407eV) occ=1.000 -0.9076525E-01 ( -2.470eV) occ=1.000 -0.5316511E+00 ( -14.467eV) occ=1.000 -0.5333871E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610694E-01 ( 2.615eV) occ=1.000 0.6532945E-01 ( 1.778eV) occ=1.000 0.4540992E-01 ( 1.236eV) occ=1.000 0.2223780E-01 ( 0.605eV) occ=1.000 -0.6400034E-01 ( -1.742eV) occ=1.000 -0.1203470E+00 ( -3.275eV) occ=1.000 -0.5263789E+00 ( -14.324eV) occ=1.000 -0.5514173E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9473213E-01 ( 2.578eV) occ=1.000 0.6692918E-01 ( 1.821eV) occ=1.000 0.5138698E-01 ( 1.398eV) occ=1.000 0.1510003E-01 ( 0.411eV) occ=1.000 -0.6523460E-01 ( -1.775eV) occ=1.000 -0.1171770E+00 ( -3.189eV) occ=1.000 -0.5267809E+00 ( -14.335eV) occ=1.000 -0.5513112E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388632E-01 ( 2.555eV) occ=1.000 0.6716478E-01 ( 1.828eV) occ=1.000 0.5116199E-01 ( 1.392eV) occ=1.000 0.1776377E-01 ( 0.483eV) occ=1.000 -0.6746327E-01 ( -1.836eV) occ=1.000 -0.1171748E+00 ( -3.189eV) occ=1.000 -0.5268426E+00 ( -14.336eV) occ=1.000 -0.5510734E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057394E+00 ( 2.877eV) occ=1.000 0.1046758E+00 ( 2.848eV) occ=1.000 0.8316973E-01 ( 2.263eV) occ=1.000 0.8266321E-01 ( 2.249eV) occ=1.000 -0.3913130E-01 ( -1.065eV) occ=1.000 -0.1413488E+00 ( -3.846eV) occ=1.000 -0.5295906E+00 ( -14.411eV) occ=1.000 -0.5725788E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9611879E-01 ( 2.616eV) occ=1.000 0.6534858E-01 ( 1.778eV) occ=1.000 0.4549019E-01 ( 1.238eV) occ=1.000 0.2215403E-01 ( 0.603eV) occ=1.000 -0.6397951E-01 ( -1.741eV) occ=1.000 -0.1203637E+00 ( -3.275eV) occ=1.000 -0.5263291E+00 ( -14.322eV) occ=1.000 -0.5514680E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9643957E-01 ( 2.624eV) occ=1.000 0.6552568E-01 ( 1.783eV) occ=1.000 0.4678710E-01 ( 1.273eV) occ=1.000 0.2043627E-01 ( 0.556eV) occ=1.000 -0.6282817E-01 ( -1.710eV) occ=1.000 -0.1209592E+00 ( -3.291eV) occ=1.000 -0.5252447E+00 ( -14.293eV) occ=1.000 -0.5525389E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385334E-01 ( 2.554eV) occ=1.000 0.6717177E-01 ( 1.828eV) occ=1.000 0.5116276E-01 ( 1.392eV) occ=1.000 0.1787549E-01 ( 0.486eV) occ=1.000 -0.6758614E-01 ( -1.839eV) occ=1.000 -0.1171644E+00 ( -3.188eV) occ=1.000 -0.5268377E+00 ( -14.336eV) occ=1.000 -0.5510685E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673082E-01 ( 1.544eV) occ=1.000 0.4494067E-01 ( 1.223eV) occ=1.000 0.4267099E-01 ( 1.161eV) occ=1.000 0.2393265E-02 ( 0.065eV) occ=1.000 -0.8844637E-01 ( -2.407eV) occ=1.000 -0.9078337E-01 ( -2.470eV) occ=1.000 -0.5316530E+00 ( -14.467eV) occ=1.000 -0.5333852E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036724E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 0.00028 ) 2 O ( 0.00017 -0.00033 -0.00062 ) 3 O ( -0.00021 0.00032 0.00016 ) 4 H ( 0.00006 -0.00007 0.00056 ) 5 H ( -0.00002 0.00006 0.00009 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.104820E-02 |F|/nion = 0.209641E-03 max|Fatom|= 0.719295E-03 ( 0.037eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00004 -0.00002 ) ( -0.00004 0.00000 0.00003 ) ( -0.00004 0.00003 0.00006 ) =================================================== |S| = 0.10635E-03 pressure = 0.131E-04 au = 0.384E-02 Mbar = 0.384E+00 GPa = 0.379E+04 atm dE/da = 0.00001 dE/db = 0.00000 dE/dc = 0.00006 dE/dalpha = -0.00019 dE/dbeta = 0.00022 dE/dgamma = 0.00026 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260151E+01 main loop : 0.357521E+01 epilogue : 0.394098E+00 total : 0.657082E+01 cputime/step: 0.127686E+00 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.110846E+00 0.395880E-02 dot products : 0.680635E+00 0.243084E-01 geodesic : 0.772695E-01 0.275963E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.147483E+00 0.526726E-02 local pseudopotentials : 0.151396E-02 0.540699E-04 non-local pseudopotentials : 0.730226E-01 0.260795E-02 hartree potentials : 0.220013E-02 0.785760E-04 ion-ion interaction : 0.191171E-01 0.682754E-03 structure factors : 0.272581E-02 0.973504E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.106570E+00 0.380606E-02 queue fft : 0.474458E+00 0.169449E-01 queue fft (serial) : 0.112270E+00 0.400964E-02 queue fft (message passing): 0.352820E+00 0.126007E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:15 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 86 -34.39036724 1.1D-06 0.00521 0.00186 0.00013 0.00046 1001.1 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:15 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.136985E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.086 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.579 beta= 89.444 gamma= 120.034 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64288816 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:17 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036598E+02 -0.44469E-07 0.26762E-05 20 -0.3439036601E+02 -0.29655E-07 0.19278E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:18 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036601E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066480566E+01 ( -0.25831E+00/electron) hartree energy : 0.1088558064E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632756051E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374391346E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430812907E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159711102E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959318948E+01 ( -0.24491E+00/electron) K.S. V_Hart energy : 0.2177116128E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093836470E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120461956E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5671333E-01 ( 1.543eV) occ=1.000 0.4495579E-01 ( 1.223eV) occ=1.000 0.4261207E-01 ( 1.160eV) occ=1.000 0.2364879E-02 ( 0.064eV) occ=1.000 -0.8851942E-01 ( -2.409eV) occ=1.000 -0.9075009E-01 ( -2.469eV) occ=1.000 -0.5316623E+00 ( -14.467eV) occ=1.000 -0.5334207E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611264E-01 ( 2.615eV) occ=1.000 0.6531450E-01 ( 1.777eV) occ=1.000 0.4536975E-01 ( 1.235eV) occ=1.000 0.2218260E-01 ( 0.604eV) occ=1.000 -0.6400920E-01 ( -1.742eV) occ=1.000 -0.1203607E+00 ( -3.275eV) occ=1.000 -0.5264203E+00 ( -14.325eV) occ=1.000 -0.5514246E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9463728E-01 ( 2.575eV) occ=1.000 0.6681789E-01 ( 1.818eV) occ=1.000 0.5139454E-01 ( 1.399eV) occ=1.000 0.1509370E-01 ( 0.411eV) occ=1.000 -0.6525343E-01 ( -1.776eV) occ=1.000 -0.1171510E+00 ( -3.188eV) occ=1.000 -0.5268224E+00 ( -14.336eV) occ=1.000 -0.5513005E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388846E-01 ( 2.555eV) occ=1.000 0.6716025E-01 ( 1.828eV) occ=1.000 0.5112700E-01 ( 1.391eV) occ=1.000 0.1773222E-01 ( 0.483eV) occ=1.000 -0.6748383E-01 ( -1.836eV) occ=1.000 -0.1172107E+00 ( -3.189eV) occ=1.000 -0.5268534E+00 ( -14.337eV) occ=1.000 -0.5511063E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056309E+00 ( 2.874eV) occ=1.000 0.1047115E+00 ( 2.849eV) occ=1.000 0.8315667E-01 ( 2.263eV) occ=1.000 0.8258724E-01 ( 2.247eV) occ=1.000 -0.3914871E-01 ( -1.065eV) occ=1.000 -0.1413565E+00 ( -3.847eV) occ=1.000 -0.5296105E+00 ( -14.412eV) occ=1.000 -0.5725890E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613248E-01 ( 2.616eV) occ=1.000 0.6533600E-01 ( 1.778eV) occ=1.000 0.4544835E-01 ( 1.237eV) occ=1.000 0.2208585E-01 ( 0.601eV) occ=1.000 -0.6398407E-01 ( -1.741eV) occ=1.000 -0.1203753E+00 ( -3.276eV) occ=1.000 -0.5263733E+00 ( -14.323eV) occ=1.000 -0.5514730E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9632416E-01 ( 2.621eV) occ=1.000 0.6543265E-01 ( 1.781eV) occ=1.000 0.4681302E-01 ( 1.274eV) occ=1.000 0.2048417E-01 ( 0.557eV) occ=1.000 -0.6287466E-01 ( -1.711eV) occ=1.000 -0.1209726E+00 ( -3.292eV) occ=1.000 -0.5252294E+00 ( -14.292eV) occ=1.000 -0.5525750E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384945E-01 ( 2.554eV) occ=1.000 0.6716346E-01 ( 1.828eV) occ=1.000 0.5113076E-01 ( 1.391eV) occ=1.000 0.1784998E-01 ( 0.486eV) occ=1.000 -0.6761329E-01 ( -1.840eV) occ=1.000 -0.1171947E+00 ( -3.189eV) occ=1.000 -0.5268521E+00 ( -14.336eV) occ=1.000 -0.5510983E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671335E-01 ( 1.543eV) occ=1.000 0.4493986E-01 ( 1.223eV) occ=1.000 0.4262661E-01 ( 1.160eV) occ=1.000 0.2365528E-02 ( 0.064eV) occ=1.000 -0.8849704E-01 ( -2.408eV) occ=1.000 -0.9077209E-01 ( -2.470eV) occ=1.000 -0.5316600E+00 ( -14.467eV) occ=1.000 -0.5334230E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439036601E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.266660E+01 main loop : 0.786199E+00 epilogue : 0.387446E+00 total : 0.384024E+01 cputime/step: 0.302384E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.958861E-01 0.368793E-02 dot products : 0.276918E+00 0.106507E-01 geodesic : 0.701568E-01 0.269834E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133021E+00 0.511621E-02 local pseudopotentials : 0.123024E-03 0.473169E-05 non-local pseudopotentials : 0.443447E-01 0.170556E-02 hartree potentials : 0.201893E-02 0.776511E-04 ion-ion interaction : 0.360513E-02 0.138659E-03 structure factors : 0.195336E-02 0.751291E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.913400E-01 0.351308E-02 queue fft : 0.440631E+00 0.169473E-01 queue fft (serial) : 0.104166E+00 0.400640E-02 queue fft (message passing): 0.327764E+00 0.126063E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:18 2012 <<< Line search: step= 0.50 grad=-1.8D-06 hess= 8.5D-06 energy= -34.390366 mode=bracket new step= 0.11 predicted energy= -34.390367 -------- Step 87 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025497 -0.00005030 0.00003678 2 O 8.0000 0.88553144 1.54581617 1.04064688 3 O 8.0000 1.80362195 -0.05078242 3.44894624 4 H 1.0000 0.88830065 1.52792695 1.98508206 5 H 1.0000 1.79105277 -0.03885700 2.50381452 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.043 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.545 beta= 89.480 gamma= 120.047 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:18 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.081 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.545 beta= 89.480 gamma= 120.047 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64285384 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036746E+02 -0.32983E-07 0.16623E-05 20 -0.3439036748E+02 -0.23061E-07 0.17188E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:22 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036748E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066184303E+01 ( -0.25827E+00/electron) hartree energy : 0.1088503568E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632833713E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374477730E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430844459E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159668989E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959407584E+01 ( -0.24493E+00/electron) K.S. V_Hart energy : 0.2177007136E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093846352E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120799655E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672801E-01 ( 1.544eV) occ=1.000 0.4496062E-01 ( 1.223eV) occ=1.000 0.4264294E-01 ( 1.160eV) occ=1.000 0.2386695E-02 ( 0.065eV) occ=1.000 -0.8847696E-01 ( -2.408eV) occ=1.000 -0.9076219E-01 ( -2.470eV) occ=1.000 -0.5316539E+00 ( -14.467eV) occ=1.000 -0.5333944E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610811E-01 ( 2.615eV) occ=1.000 0.6532633E-01 ( 1.778eV) occ=1.000 0.4540122E-01 ( 1.235eV) occ=1.000 0.2222640E-01 ( 0.605eV) occ=1.000 -0.6400216E-01 ( -1.742eV) occ=1.000 -0.1203501E+00 ( -3.275eV) occ=1.000 -0.5263879E+00 ( -14.324eV) occ=1.000 -0.5514193E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9471208E-01 ( 2.577eV) occ=1.000 0.6690576E-01 ( 1.821eV) occ=1.000 0.5138844E-01 ( 1.398eV) occ=1.000 0.1509853E-01 ( 0.411eV) occ=1.000 -0.6523825E-01 ( -1.775eV) occ=1.000 -0.1171719E+00 ( -3.188eV) occ=1.000 -0.5267899E+00 ( -14.335eV) occ=1.000 -0.5513093E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388675E-01 ( 2.555eV) occ=1.000 0.6716387E-01 ( 1.828eV) occ=1.000 0.5115468E-01 ( 1.392eV) occ=1.000 0.1775711E-01 ( 0.483eV) occ=1.000 -0.6746785E-01 ( -1.836eV) occ=1.000 -0.1171823E+00 ( -3.189eV) occ=1.000 -0.5268452E+00 ( -14.336eV) occ=1.000 -0.5510807E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057165E+00 ( 2.877eV) occ=1.000 0.1046833E+00 ( 2.849eV) occ=1.000 0.8316705E-01 ( 2.263eV) occ=1.000 0.8264719E-01 ( 2.249eV) occ=1.000 -0.3913521E-01 ( -1.065eV) occ=1.000 -0.1413505E+00 ( -3.846eV) occ=1.000 -0.5295950E+00 ( -14.411eV) occ=1.000 -0.5725813E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612168E-01 ( 2.616eV) occ=1.000 0.6534599E-01 ( 1.778eV) occ=1.000 0.4548121E-01 ( 1.238eV) occ=1.000 0.2213978E-01 ( 0.602eV) occ=1.000 -0.6398059E-01 ( -1.741eV) occ=1.000 -0.1203662E+00 ( -3.275eV) occ=1.000 -0.5263387E+00 ( -14.323eV) occ=1.000 -0.5514694E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9641489E-01 ( 2.624eV) occ=1.000 0.6550609E-01 ( 1.783eV) occ=1.000 0.4679249E-01 ( 1.273eV) occ=1.000 0.2044599E-01 ( 0.556eV) occ=1.000 -0.6283890E-01 ( -1.710eV) occ=1.000 -0.1209620E+00 ( -3.292eV) occ=1.000 -0.5252418E+00 ( -14.293eV) occ=1.000 -0.5525469E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385248E-01 ( 2.554eV) occ=1.000 0.6717004E-01 ( 1.828eV) occ=1.000 0.5115618E-01 ( 1.392eV) occ=1.000 0.1787019E-01 ( 0.486eV) occ=1.000 -0.6759233E-01 ( -1.839eV) occ=1.000 -0.1171706E+00 ( -3.188eV) occ=1.000 -0.5268411E+00 ( -14.336eV) occ=1.000 -0.5510751E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672711E-01 ( 1.544eV) occ=1.000 0.4494070E-01 ( 1.223eV) occ=1.000 0.4266144E-01 ( 1.161eV) occ=1.000 0.2387501E-02 ( 0.065eV) occ=1.000 -0.8845700E-01 ( -2.407eV) occ=1.000 -0.9078125E-01 ( -2.470eV) occ=1.000 -0.5316549E+00 ( -14.467eV) occ=1.000 -0.5333934E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036748E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00006) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00002 0.00030 ) 2 O ( 0.00014 -0.00030 -0.00063 ) 3 O ( -0.00020 0.00027 0.00014 ) 4 H ( 0.00006 -0.00004 0.00055 ) 5 H ( 0.00000 0.00005 0.00011 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.102751E-02 |F|/nion = 0.205503E-03 max|Fatom|= 0.713968E-03 ( 0.037eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 -0.00004 -0.00001 ) ( -0.00004 0.00000 0.00002 ) ( -0.00002 0.00001 0.00006 ) =================================================== |S| = 0.87233E-04 pressure = 0.180E-04 au = 0.530E-02 Mbar = 0.530E+00 GPa = 0.523E+04 atm dE/da = 0.00001 dE/db = 0.00000 dE/dc = 0.00006 dE/dalpha = -0.00007 dE/dbeta = 0.00014 dE/dgamma = 0.00022 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.256603E+01 main loop : 0.352759E+01 epilogue : 0.388989E+00 total : 0.648260E+01 cputime/step: 0.130651E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108654E+00 0.402423E-02 dot products : 0.648984E+00 0.240364E-01 geodesic : 0.716968E-01 0.265544E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142140E+00 0.526446E-02 local pseudopotentials : 0.151610E-02 0.561520E-04 non-local pseudopotentials : 0.700908E-01 0.259595E-02 hartree potentials : 0.214410E-02 0.794110E-04 ion-ion interaction : 0.191290E-01 0.708483E-03 structure factors : 0.265762E-02 0.984304E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.102309E+00 0.378923E-02 queue fft : 0.456801E+00 0.169185E-01 queue fft (serial) : 0.108703E+00 0.402603E-02 queue fft (message passing): 0.339187E+00 0.125625E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:25 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 87 -34.39036748 -2.4D-07 0.00534 0.00183 0.00005 0.00017 1011.4 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:25 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.135747E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.052 -0.090 8.480 > reciprocal: b1=< 1.247 0.000 -0.008 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.606 beta= 89.393 gamma= 120.019 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64291693 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:27 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036522E+02 -0.21790E-06 0.10320E-04 20 -0.3439036555E+02 -0.74551E-07 0.54705E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036555E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066764118E+01 ( -0.25835E+00/electron) hartree energy : 0.1088612681E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632702747E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374306627E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430786238E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159752910E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959194182E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177225363E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093829440E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120116613E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5669948E-01 ( 1.543eV) occ=1.000 0.4493185E-01 ( 1.223eV) occ=1.000 0.4260179E-01 ( 1.159eV) occ=1.000 0.2342661E-02 ( 0.064eV) occ=1.000 -0.8857399E-01 ( -2.410eV) occ=1.000 -0.9072212E-01 ( -2.469eV) occ=1.000 -0.5316738E+00 ( -14.468eV) occ=1.000 -0.5334425E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610767E-01 ( 2.615eV) occ=1.000 0.6530149E-01 ( 1.777eV) occ=1.000 0.4535797E-01 ( 1.234eV) occ=1.000 0.2214861E-01 ( 0.603eV) occ=1.000 -0.6402203E-01 ( -1.742eV) occ=1.000 -0.1203758E+00 ( -3.276eV) occ=1.000 -0.5264418E+00 ( -14.325eV) occ=1.000 -0.5514398E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9455055E-01 ( 2.573eV) occ=1.000 0.6671758E-01 ( 1.815eV) occ=1.000 0.5140608E-01 ( 1.399eV) occ=1.000 0.1510632E-01 ( 0.411eV) occ=1.000 -0.6528215E-01 ( -1.776eV) occ=1.000 -0.1171172E+00 ( -3.187eV) occ=1.000 -0.5268596E+00 ( -14.337eV) occ=1.000 -0.5512847E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390961E-01 ( 2.555eV) occ=1.000 0.6717212E-01 ( 1.828eV) occ=1.000 0.5109095E-01 ( 1.390eV) occ=1.000 0.1770316E-01 ( 0.482eV) occ=1.000 -0.6748854E-01 ( -1.836eV) occ=1.000 -0.1172587E+00 ( -3.191eV) occ=1.000 -0.5268511E+00 ( -14.336eV) occ=1.000 -0.5511403E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055346E+00 ( 2.872eV) occ=1.000 0.1047554E+00 ( 2.851eV) occ=1.000 0.8314830E-01 ( 2.263eV) occ=1.000 0.8252051E-01 ( 2.246eV) occ=1.000 -0.3915455E-01 ( -1.065eV) occ=1.000 -0.1413641E+00 ( -3.847eV) occ=1.000 -0.5296283E+00 ( -14.412eV) occ=1.000 -0.5725950E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9617118E-01 ( 2.617eV) occ=1.000 0.6533367E-01 ( 1.778eV) occ=1.000 0.4540596E-01 ( 1.236eV) occ=1.000 0.2199821E-01 ( 0.599eV) occ=1.000 -0.6397603E-01 ( -1.741eV) occ=1.000 -0.1203753E+00 ( -3.276eV) occ=1.000 -0.5264246E+00 ( -14.325eV) occ=1.000 -0.5514624E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9621797E-01 ( 2.618eV) occ=1.000 0.6534832E-01 ( 1.778eV) occ=1.000 0.4683431E-01 ( 1.274eV) occ=1.000 0.2053970E-01 ( 0.559eV) occ=1.000 -0.6290664E-01 ( -1.712eV) occ=1.000 -0.1209886E+00 ( -3.292eV) occ=1.000 -0.5252141E+00 ( -14.292eV) occ=1.000 -0.5526026E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384415E-01 ( 2.554eV) occ=1.000 0.6715019E-01 ( 1.827eV) occ=1.000 0.5110837E-01 ( 1.391eV) occ=1.000 0.1782803E-01 ( 0.485eV) occ=1.000 -0.6762330E-01 ( -1.840eV) occ=1.000 -0.1172138E+00 ( -3.190eV) occ=1.000 -0.5268719E+00 ( -14.337eV) occ=1.000 -0.5511149E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5670423E-01 ( 1.543eV) occ=1.000 0.4494259E-01 ( 1.223eV) occ=1.000 0.4259045E-01 ( 1.159eV) occ=1.000 0.2342281E-02 ( 0.064eV) occ=1.000 -0.8854072E-01 ( -2.409eV) occ=1.000 -0.9075792E-01 ( -2.470eV) occ=1.000 -0.5316543E+00 ( -14.467eV) occ=1.000 -0.5334616E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439036555E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259345E+01 main loop : 0.907351E+00 epilogue : 0.385509E+00 total : 0.388631E+01 cputime/step: 0.302450E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.110342E+00 0.367808E-02 dot products : 0.290231E+00 0.967437E-02 geodesic : 0.833254E-01 0.277751E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.153575E+00 0.511916E-02 local pseudopotentials : 0.123978E-03 0.413259E-05 non-local pseudopotentials : 0.503101E-01 0.167700E-02 hartree potentials : 0.233293E-02 0.777642E-04 ion-ion interaction : 0.360394E-02 0.120131E-03 structure factors : 0.217867E-02 0.726222E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.104431E+00 0.348103E-02 queue fft : 0.507690E+00 0.169230E-01 queue fft (serial) : 0.120677E+00 0.402258E-02 queue fft (message passing): 0.376951E+00 0.125650E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:29 2012 <<< Line search: step= 0.90 grad=-1.9D-06 hess= 4.5D-06 energy= -34.390366 mode=bracket new step= 0.21 predicted energy= -34.390368 -------- Step 88 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025777 -0.00004519 0.00013893 2 O 8.0000 0.88593665 1.54561196 1.04064567 3 O 8.0000 1.80460265 -0.05136348 3.44904798 4 H 1.0000 0.88888082 1.52751411 1.98517359 5 H 1.0000 1.79178448 -0.03927353 2.50397874 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.024 -0.044 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.559 beta= 89.459 gamma= 120.040 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.083 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.559 beta= 89.459 gamma= 120.040 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64286857 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036745E+02 -0.11745E-06 0.60744E-05 20 -0.3439036753E+02 -0.79986E-07 0.65191E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:32 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036753E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066346193E+01 ( -0.25829E+00/electron) hartree energy : 0.1088526654E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632799159E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374437383E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430829238E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159687069E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959353830E+01 ( -0.24492E+00/electron) K.S. V_Hart energy : 0.2177053309E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093841820E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120650348E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5671938E-01 ( 1.543eV) occ=1.000 0.4495175E-01 ( 1.223eV) occ=1.000 0.4263151E-01 ( 1.160eV) occ=1.000 0.2374648E-02 ( 0.065eV) occ=1.000 -0.8850186E-01 ( -2.408eV) occ=1.000 -0.9075425E-01 ( -2.470eV) occ=1.000 -0.5316597E+00 ( -14.467eV) occ=1.000 -0.5334056E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610563E-01 ( 2.615eV) occ=1.000 0.6531809E-01 ( 1.777eV) occ=1.000 0.4538960E-01 ( 1.235eV) occ=1.000 0.2220632E-01 ( 0.604eV) occ=1.000 -0.6400869E-01 ( -1.742eV) occ=1.000 -0.1203577E+00 ( -3.275eV) occ=1.000 -0.5264013E+00 ( -14.324eV) occ=1.000 -0.5514244E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9467228E-01 ( 2.576eV) occ=1.000 0.6685958E-01 ( 1.819eV) occ=1.000 0.5139016E-01 ( 1.398eV) occ=1.000 0.1509862E-01 ( 0.411eV) occ=1.000 -0.6525102E-01 ( -1.776eV) occ=1.000 -0.1171604E+00 ( -3.188eV) occ=1.000 -0.5268071E+00 ( -14.335eV) occ=1.000 -0.5513038E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388976E-01 ( 2.555eV) occ=1.000 0.6716339E-01 ( 1.828eV) occ=1.000 0.5113773E-01 ( 1.392eV) occ=1.000 0.1774290E-01 ( 0.483eV) occ=1.000 -0.6747403E-01 ( -1.836eV) occ=1.000 -0.1172023E+00 ( -3.189eV) occ=1.000 -0.5268473E+00 ( -14.336eV) occ=1.000 -0.5510950E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056716E+00 ( 2.875eV) occ=1.000 0.1046980E+00 ( 2.849eV) occ=1.000 0.8315985E-01 ( 2.263eV) occ=1.000 0.8261542E-01 ( 2.248eV) occ=1.000 -0.3914160E-01 ( -1.065eV) occ=1.000 -0.1413553E+00 ( -3.847eV) occ=1.000 -0.5296037E+00 ( -14.411eV) occ=1.000 -0.5725847E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613094E-01 ( 2.616eV) occ=1.000 0.6534071E-01 ( 1.778eV) occ=1.000 0.4546225E-01 ( 1.237eV) occ=1.000 0.2210444E-01 ( 0.601eV) occ=1.000 -0.6398159E-01 ( -1.741eV) occ=1.000 -0.1203698E+00 ( -3.275eV) occ=1.000 -0.5263597E+00 ( -14.323eV) occ=1.000 -0.5514680E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636635E-01 ( 2.622eV) occ=1.000 0.6546710E-01 ( 1.781eV) occ=1.000 0.4679950E-01 ( 1.273eV) occ=1.000 0.2046570E-01 ( 0.557eV) occ=1.000 -0.6285674E-01 ( -1.710eV) occ=1.000 -0.1209703E+00 ( -3.292eV) occ=1.000 -0.5252360E+00 ( -14.293eV) occ=1.000 -0.5525604E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384816E-01 ( 2.554eV) occ=1.000 0.6716288E-01 ( 1.828eV) occ=1.000 0.5114308E-01 ( 1.392eV) occ=1.000 0.1785886E-01 ( 0.486eV) occ=1.000 -0.6760124E-01 ( -1.840eV) occ=1.000 -0.1171826E+00 ( -3.189eV) occ=1.000 -0.5268491E+00 ( -14.336eV) occ=1.000 -0.5510848E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671980E-01 ( 1.543eV) occ=1.000 0.4493896E-01 ( 1.223eV) occ=1.000 0.4264308E-01 ( 1.160eV) occ=1.000 0.2375175E-02 ( 0.065eV) occ=1.000 -0.8847863E-01 ( -2.408eV) occ=1.000 -0.9077738E-01 ( -2.470eV) occ=1.000 -0.5316557E+00 ( -14.467eV) occ=1.000 -0.5334096E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439036753E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00002 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00002 0.00025 ) 2 O ( 0.00013 -0.00029 -0.00052 ) 3 O ( -0.00019 0.00026 0.00011 ) 4 H ( 0.00006 -0.00003 0.00044 ) 5 H ( 0.00000 0.00004 0.00003 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.863161E-03 |F|/nion = 0.172632E-03 max|Fatom|= 0.607645E-03 ( 0.031eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00003 0.00000 ) ( -0.00003 0.00001 0.00000 ) ( -0.00001 -0.00001 0.00007 ) =================================================== |S| = 0.79526E-04 pressure = 0.248E-04 au = 0.729E-02 Mbar = 0.729E+00 GPa = 0.719E+04 atm dE/da = 0.00001 dE/db = 0.00001 dE/dc = 0.00007 dE/dalpha = 0.00003 dE/dbeta = 0.00004 dE/dgamma = 0.00016 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259373E+01 main loop : 0.349395E+01 epilogue : 0.391722E+00 total : 0.647940E+01 cputime/step: 0.134383E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104192E+00 0.400737E-02 dot products : 0.666264E+00 0.256255E-01 geodesic : 0.734541E-01 0.282516E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137176E+00 0.527601E-02 local pseudopotentials : 0.153399E-02 0.589994E-04 non-local pseudopotentials : 0.693502E-01 0.266732E-02 hartree potentials : 0.208330E-02 0.801270E-04 ion-ion interaction : 0.192101E-01 0.738850E-03 structure factors : 0.259897E-02 0.999606E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.990712E-01 0.381043E-02 queue fft : 0.440004E+00 0.169232E-01 queue fft (serial) : 0.104310E+00 0.401191E-02 queue fft (message passing): 0.326857E+00 0.125714E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:35 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 88 -34.39036753 -4.3D-08 0.00438 0.00152 0.00010 0.00036 1021.8 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:35 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.134984E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.051 -0.087 8.480 > reciprocal: b1=< 1.247 0.000 -0.008 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.588 beta= 89.405 gamma= 120.018 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64291768 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:38 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036593E+02 -0.76805E-07 0.52687E-05 20 -0.3439036598E+02 -0.54088E-07 0.47715E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:39 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036598E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066646921E+01 ( -0.25833E+00/electron) hartree energy : 0.1088598757E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632730447E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374333161E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430797842E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159741418E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959215521E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177197514E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093833057E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120202214E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5670555E-01 ( 1.543eV) occ=1.000 0.4492606E-01 ( 1.223eV) occ=1.000 0.4262391E-01 ( 1.160eV) occ=1.000 0.2348849E-02 ( 0.064eV) occ=1.000 -0.8856641E-01 ( -2.410eV) occ=1.000 -0.9071655E-01 ( -2.469eV) occ=1.000 -0.5316774E+00 ( -14.468eV) occ=1.000 -0.5334248E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610371E-01 ( 2.615eV) occ=1.000 0.6530760E-01 ( 1.777eV) occ=1.000 0.4537887E-01 ( 1.235eV) occ=1.000 0.2216866E-01 ( 0.603eV) occ=1.000 -0.6402027E-01 ( -1.742eV) occ=1.000 -0.1203756E+00 ( -3.276eV) occ=1.000 -0.5264243E+00 ( -14.325eV) occ=1.000 -0.5514431E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9456713E-01 ( 2.573eV) occ=1.000 0.6673455E-01 ( 1.816eV) occ=1.000 0.5140472E-01 ( 1.399eV) occ=1.000 0.1511987E-01 ( 0.411eV) occ=1.000 -0.6528024E-01 ( -1.776eV) occ=1.000 -0.1171202E+00 ( -3.187eV) occ=1.000 -0.5268455E+00 ( -14.336eV) occ=1.000 -0.5512830E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391785E-01 ( 2.556eV) occ=1.000 0.6718009E-01 ( 1.828eV) occ=1.000 0.5110077E-01 ( 1.391eV) occ=1.000 0.1770738E-01 ( 0.482eV) occ=1.000 -0.6747787E-01 ( -1.836eV) occ=1.000 -0.1172530E+00 ( -3.191eV) occ=1.000 -0.5268451E+00 ( -14.336eV) occ=1.000 -0.5511337E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055589E+00 ( 2.872eV) occ=1.000 0.1047501E+00 ( 2.850eV) occ=1.000 0.8315357E-01 ( 2.263eV) occ=1.000 0.8253449E-01 ( 2.246eV) occ=1.000 -0.3914558E-01 ( -1.065eV) occ=1.000 -0.1413597E+00 ( -3.847eV) occ=1.000 -0.5296214E+00 ( -14.412eV) occ=1.000 -0.5725902E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9617784E-01 ( 2.617eV) occ=1.000 0.6534230E-01 ( 1.778eV) occ=1.000 0.4541847E-01 ( 1.236eV) occ=1.000 0.2200589E-01 ( 0.599eV) occ=1.000 -0.6396866E-01 ( -1.741eV) occ=1.000 -0.1203716E+00 ( -3.276eV) occ=1.000 -0.5264147E+00 ( -14.325eV) occ=1.000 -0.5514591E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9624205E-01 ( 2.619eV) occ=1.000 0.6535913E-01 ( 1.779eV) occ=1.000 0.4682561E-01 ( 1.274eV) occ=1.000 0.2053348E-01 ( 0.559eV) occ=1.000 -0.6289288E-01 ( -1.711eV) occ=1.000 -0.1209775E+00 ( -3.292eV) occ=1.000 -0.5252197E+00 ( -14.292eV) occ=1.000 -0.5525847E+00 ( -15.037eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384617E-01 ( 2.554eV) occ=1.000 0.6715186E-01 ( 1.827eV) occ=1.000 0.5112129E-01 ( 1.391eV) occ=1.000 0.1783340E-01 ( 0.485eV) occ=1.000 -0.6761298E-01 ( -1.840eV) occ=1.000 -0.1172012E+00 ( -3.189eV) occ=1.000 -0.5268715E+00 ( -14.337eV) occ=1.000 -0.5511040E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671120E-01 ( 1.543eV) occ=1.000 0.4494296E-01 ( 1.223eV) occ=1.000 0.4260666E-01 ( 1.159eV) occ=1.000 0.2348241E-02 ( 0.064eV) occ=1.000 -0.8853139E-01 ( -2.409eV) occ=1.000 -0.9075469E-01 ( -2.470eV) occ=1.000 -0.5316543E+00 ( -14.467eV) occ=1.000 -0.5334476E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439036598E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259136E+01 main loop : 0.786476E+00 epilogue : 0.386909E+00 total : 0.376474E+01 cputime/step: 0.302491E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.973130E-01 0.374281E-02 dot products : 0.271645E+00 0.104479E-01 geodesic : 0.703678E-01 0.270645E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133054E+00 0.511746E-02 local pseudopotentials : 0.123024E-03 0.473169E-05 non-local pseudopotentials : 0.442204E-01 0.170079E-02 hartree potentials : 0.201702E-02 0.775777E-04 ion-ion interaction : 0.360394E-02 0.138613E-03 structure factors : 0.193953E-02 0.745974E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.927071E-01 0.356566E-02 queue fft : 0.439905E+00 0.169194E-01 queue fft (serial) : 0.104243E+00 0.400934E-02 queue fft (message passing): 0.327289E+00 0.125881E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:39 2012 <<< Line search: step= 0.90 grad=-1.1D-06 hess= 3.1D-06 energy= -34.390366 mode=bracket new step= 0.18 predicted energy= -34.390368 -------- Step 89 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025903 -0.00004283 0.00021011 2 O 8.0000 0.88618198 1.54553608 1.04062653 3 O 8.0000 1.80517192 -0.05151346 3.44908791 4 H 1.0000 0.88923041 1.52737024 1.98522076 5 H 1.0000 1.79221603 -0.03938205 2.50406703 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.024 -0.044 4.487 > a= 3.079 b= 3.079 c= 4.488 alpha= 90.565 beta= 89.449 gamma= 120.036 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:39 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.084 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.565 beta= 89.449 gamma= 120.036 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64287815 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:42 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036766E+02 -0.50967E-07 0.34083E-05 20 -0.3439036770E+02 -0.35585E-07 0.32411E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:42 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036770E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066402171E+01 ( -0.25830E+00/electron) hartree energy : 0.1088541135E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632786254E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374416960E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430823482E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159697548E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959329285E+01 ( -0.24492E+00/electron) K.S. V_Hart energy : 0.2177082270E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093840168E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120560071E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5671689E-01 ( 1.543eV) occ=1.000 0.4494704E-01 ( 1.223eV) occ=1.000 0.4263026E-01 ( 1.160eV) occ=1.000 0.2369883E-02 ( 0.064eV) occ=1.000 -0.8851413E-01 ( -2.409eV) occ=1.000 -0.9074678E-01 ( -2.469eV) occ=1.000 -0.5316635E+00 ( -14.467eV) occ=1.000 -0.5334090E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610561E-01 ( 2.615eV) occ=1.000 0.6531641E-01 ( 1.777eV) occ=1.000 0.4538767E-01 ( 1.235eV) occ=1.000 0.2219926E-01 ( 0.604eV) occ=1.000 -0.6401073E-01 ( -1.742eV) occ=1.000 -0.1203610E+00 ( -3.275eV) occ=1.000 -0.5264057E+00 ( -14.324eV) occ=1.000 -0.5514280E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9465186E-01 ( 2.576eV) occ=1.000 0.6683530E-01 ( 1.819eV) occ=1.000 0.5139336E-01 ( 1.398eV) occ=1.000 0.1510292E-01 ( 0.411eV) occ=1.000 -0.6525613E-01 ( -1.776eV) occ=1.000 -0.1171525E+00 ( -3.188eV) occ=1.000 -0.5268145E+00 ( -14.335eV) occ=1.000 -0.5512997E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389556E-01 ( 2.555eV) occ=1.000 0.6716703E-01 ( 1.828eV) occ=1.000 0.5113081E-01 ( 1.391eV) occ=1.000 0.1773622E-01 ( 0.483eV) occ=1.000 -0.6747487E-01 ( -1.836eV) occ=1.000 -0.1172119E+00 ( -3.190eV) occ=1.000 -0.5268468E+00 ( -14.336eV) occ=1.000 -0.5511026E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056495E+00 ( 2.875eV) occ=1.000 0.1047088E+00 ( 2.849eV) occ=1.000 0.8315908E-01 ( 2.263eV) occ=1.000 0.8259979E-01 ( 2.248eV) occ=1.000 -0.3914220E-01 ( -1.065eV) occ=1.000 -0.1413560E+00 ( -3.847eV) occ=1.000 -0.5296071E+00 ( -14.411eV) occ=1.000 -0.5725858E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614044E-01 ( 2.616eV) occ=1.000 0.6534139E-01 ( 1.778eV) occ=1.000 0.4545365E-01 ( 1.237eV) occ=1.000 0.2208558E-01 ( 0.601eV) occ=1.000 -0.6397873E-01 ( -1.741eV) occ=1.000 -0.1203700E+00 ( -3.275eV) occ=1.000 -0.5263704E+00 ( -14.323eV) occ=1.000 -0.5514663E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9634190E-01 ( 2.622eV) occ=1.000 0.6544615E-01 ( 1.781eV) occ=1.000 0.4680484E-01 ( 1.274eV) occ=1.000 0.2047895E-01 ( 0.557eV) occ=1.000 -0.6286423E-01 ( -1.711eV) occ=1.000 -0.1209713E+00 ( -3.292eV) occ=1.000 -0.5252328E+00 ( -14.292eV) occ=1.000 -0.5525652E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384811E-01 ( 2.554eV) occ=1.000 0.6716108E-01 ( 1.828eV) occ=1.000 0.5113908E-01 ( 1.392eV) occ=1.000 0.1785410E-01 ( 0.486eV) occ=1.000 -0.6760340E-01 ( -1.840eV) occ=1.000 -0.1171859E+00 ( -3.189eV) occ=1.000 -0.5268534E+00 ( -14.337eV) occ=1.000 -0.5510885E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671834E-01 ( 1.543eV) occ=1.000 0.4494022E-01 ( 1.223eV) occ=1.000 0.4263602E-01 ( 1.160eV) occ=1.000 0.2370185E-02 ( 0.064eV) occ=1.000 -0.8848881E-01 ( -2.408eV) occ=1.000 -0.9077263E-01 ( -2.470eV) occ=1.000 -0.5316557E+00 ( -14.467eV) occ=1.000 -0.5334167E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439036770E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00002 0.00024 ) 2 O ( 0.00014 -0.00030 -0.00052 ) 3 O ( -0.00020 0.00027 0.00014 ) 4 H ( 0.00005 -0.00002 0.00036 ) 5 H ( 0.00001 0.00003 -0.00002 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.836106E-03 |F|/nion = 0.167221E-03 max|Fatom|= 0.612620E-03 ( 0.032eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00002 0.00001 ) ( -0.00003 0.00001 -0.00002 ) ( 0.00002 -0.00002 0.00007 ) =================================================== |S| = 0.82172E-04 pressure = 0.279E-04 au = 0.820E-02 Mbar = 0.820E+00 GPa = 0.810E+04 atm dE/da = 0.00002 dE/db = 0.00001 dE/dc = 0.00007 dE/dalpha = 0.00010 dE/dbeta = -0.00011 dE/dgamma = 0.00012 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258722E+01 main loop : 0.352819E+01 epilogue : 0.397496E+00 total : 0.651291E+01 cputime/step: 0.130674E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.106625E+00 0.394908E-02 dot products : 0.660841E+00 0.244756E-01 geodesic : 0.749712E-01 0.277671E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142273E+00 0.526936E-02 local pseudopotentials : 0.154233E-02 0.571233E-04 non-local pseudopotentials : 0.713696E-01 0.264332E-02 hartree potentials : 0.212717E-02 0.787841E-04 ion-ion interaction : 0.191550E-01 0.709445E-03 structure factors : 0.267980E-02 0.992517E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101286E+00 0.375134E-02 queue fft : 0.457081E+00 0.169289E-01 queue fft (serial) : 0.108864E+00 0.403201E-02 queue fft (message passing): 0.339308E+00 0.125670E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:46 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 89 -34.39036770 -1.7D-07 0.00437 0.00147 0.00005 0.00019 1032.2 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:46 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.135260E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.910 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.052 -0.095 8.480 > reciprocal: b1=< 1.247 0.000 -0.008 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.481 alpha= 90.641 beta= 89.374 gamma= 120.015 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64285295 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.191> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:48 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036521E+02 -0.44045E-06 0.31986E-04 20 -0.3439036612E+02 -0.85044E-07 0.27623E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:49 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036612E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065984936E+01 ( -0.25825E+00/electron) hartree energy : 0.1088530894E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632803262E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374468287E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430802759E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159680842E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958941177E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2177061787E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093841389E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120430523E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5674584E-01 ( 1.544eV) occ=1.000 0.4494124E-01 ( 1.223eV) occ=1.000 0.4266971E-01 ( 1.161eV) occ=1.000 0.2370279E-02 ( 0.064eV) occ=1.000 -0.8857111E-01 ( -2.410eV) occ=1.000 -0.9062929E-01 ( -2.466eV) occ=1.000 -0.5315931E+00 ( -14.465eV) occ=1.000 -0.5333908E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9619525E-01 ( 2.618eV) occ=1.000 0.6534566E-01 ( 1.778eV) occ=1.000 0.4540047E-01 ( 1.235eV) occ=1.000 0.2212557E-01 ( 0.602eV) occ=1.000 -0.6395814E-01 ( -1.740eV) occ=1.000 -0.1203173E+00 ( -3.274eV) occ=1.000 -0.5264079E+00 ( -14.324eV) occ=1.000 -0.5513560E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.191> orbital energies: 0.9455180E-01 ( 2.573eV) occ=1.000 0.6672703E-01 ( 1.816eV) occ=1.000 0.5146606E-01 ( 1.400eV) occ=1.000 0.1521293E-01 ( 0.414eV) occ=1.000 -0.6529344E-01 ( -1.777eV) occ=1.000 -0.1170294E+00 ( -3.185eV) occ=1.000 -0.5268278E+00 ( -14.336eV) occ=1.000 -0.5511966E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9398826E-01 ( 2.558eV) occ=1.000 0.6721976E-01 ( 1.829eV) occ=1.000 0.5112058E-01 ( 1.391eV) occ=1.000 0.1770736E-01 ( 0.482eV) occ=1.000 -0.6738220E-01 ( -1.834eV) occ=1.000 -0.1172419E+00 ( -3.190eV) occ=1.000 -0.5267869E+00 ( -14.335eV) occ=1.000 -0.5510858E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055278E+00 ( 2.872eV) occ=1.000 0.1048836E+00 ( 2.854eV) occ=1.000 0.8319058E-01 ( 2.264eV) occ=1.000 0.8254811E-01 ( 2.246eV) occ=1.000 -0.3906326E-01 ( -1.063eV) occ=1.000 -0.1413379E+00 ( -3.846eV) occ=1.000 -0.5295825E+00 ( -14.411eV) occ=1.000 -0.5725397E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9624792E-01 ( 2.619eV) occ=1.000 0.6538125E-01 ( 1.779eV) occ=1.000 0.4547532E-01 ( 1.237eV) occ=1.000 0.2197400E-01 ( 0.598eV) occ=1.000 -0.6389977E-01 ( -1.739eV) occ=1.000 -0.1203371E+00 ( -3.275eV) occ=1.000 -0.5263625E+00 ( -14.323eV) occ=1.000 -0.5514062E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9620928E-01 ( 2.618eV) occ=1.000 0.6536582E-01 ( 1.779eV) occ=1.000 0.4689060E-01 ( 1.276eV) occ=1.000 0.2065790E-01 ( 0.562eV) occ=1.000 -0.6285584E-01 ( -1.710eV) occ=1.000 -0.1209753E+00 ( -3.292eV) occ=1.000 -0.5251389E+00 ( -14.290eV) occ=1.000 -0.5525505E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.182> orbital energies: 0.9391820E-01 ( 2.556eV) occ=1.000 0.6720441E-01 ( 1.829eV) occ=1.000 0.5112960E-01 ( 1.391eV) occ=1.000 0.1786569E-01 ( 0.486eV) occ=1.000 -0.6754105E-01 ( -1.838eV) occ=1.000 -0.1172134E+00 ( -3.190eV) occ=1.000 -0.5267977E+00 ( -14.335eV) occ=1.000 -0.5510647E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674956E-01 ( 1.544eV) occ=1.000 0.4494534E-01 ( 1.223eV) occ=1.000 0.4266457E-01 ( 1.161eV) occ=1.000 0.2370231E-02 ( 0.064eV) occ=1.000 -0.8854141E-01 ( -2.409eV) occ=1.000 -0.9066082E-01 ( -2.467eV) occ=1.000 -0.5315777E+00 ( -14.465eV) occ=1.000 -0.5334060E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439036612E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.268785E+01 main loop : 0.102879E+01 epilogue : 0.386912E+00 total : 0.410355E+01 cputime/step: 0.302584E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.124748E+00 0.366905E-02 dot products : 0.303691E+00 0.893210E-02 geodesic : 0.964692E-01 0.283733E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.173703E+00 0.510892E-02 local pseudopotentials : 0.123024E-03 0.361835E-05 non-local pseudopotentials : 0.567098E-01 0.166793E-02 hartree potentials : 0.264978E-02 0.779348E-04 ion-ion interaction : 0.360703E-02 0.106089E-03 structure factors : 0.241947E-02 0.711608E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118507E+00 0.348551E-02 queue fft : 0.575831E+00 0.169362E-01 queue fft (serial) : 0.136240E+00 0.400705E-02 queue fft (message passing): 0.428229E+00 0.125950E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:50 2012 <<< Line search: step= 1.00 grad=-2.2D-06 hess= 3.8D-06 energy= -34.390366 mode=bracket new step= 0.29 predicted energy= -34.390368 -------- Step 90 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025993 -0.00003444 0.00049794 2 O 8.0000 0.88660774 1.54503290 1.04044110 3 O 8.0000 1.80577116 -0.05246463 3.44922542 4 H 1.0000 0.88971427 1.52663138 1.98533632 5 H 1.0000 1.79269936 -0.04014469 2.50440483 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.025 -0.046 4.487 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.587 beta= 89.427 gamma= 120.030 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:50 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.133937E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.048 -0.087 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.481 alpha= 90.587 beta= 89.427 gamma= 120.030 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64287068 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:52 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036602E+02 -0.19902E-06 0.16120E-04 20 -0.3439036625E+02 -0.92020E-07 0.40687E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:22:53 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036625E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066306413E+01 ( -0.25829E+00/electron) hartree energy : 0.1088535101E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632785673E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374432115E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430815762E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159691253E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959216294E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177070202E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093839799E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120539382E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5672293E-01 ( 1.544eV) occ=1.000 0.4494213E-01 ( 1.223eV) occ=1.000 0.4264003E-01 ( 1.160eV) occ=1.000 0.2367768E-02 ( 0.064eV) occ=1.000 -0.8853285E-01 ( -2.409eV) occ=1.000 -0.9071462E-01 ( -2.468eV) occ=1.000 -0.5316442E+00 ( -14.467eV) occ=1.000 -0.5334018E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9612876E-01 ( 2.616eV) occ=1.000 0.6532195E-01 ( 1.778eV) occ=1.000 0.4538947E-01 ( 1.235eV) occ=1.000 0.2217537E-01 ( 0.603eV) occ=1.000 -0.6399762E-01 ( -1.741eV) occ=1.000 -0.1203502E+00 ( -3.275eV) occ=1.000 -0.5264064E+00 ( -14.324eV) occ=1.000 -0.5514064E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9462036E-01 ( 2.575eV) occ=1.000 0.6680128E-01 ( 1.818eV) occ=1.000 0.5141170E-01 ( 1.399eV) occ=1.000 0.1513294E-01 ( 0.412eV) occ=1.000 -0.6526934E-01 ( -1.776eV) occ=1.000 -0.1171185E+00 ( -3.187eV) occ=1.000 -0.5268185E+00 ( -14.336eV) occ=1.000 -0.5512691E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391966E-01 ( 2.556eV) occ=1.000 0.6717939E-01 ( 1.828eV) occ=1.000 0.5112524E-01 ( 1.391eV) occ=1.000 0.1772591E-01 ( 0.482eV) occ=1.000 -0.6744991E-01 ( -1.835eV) occ=1.000 -0.1172226E+00 ( -3.190eV) occ=1.000 -0.5268295E+00 ( -14.336eV) occ=1.000 -0.5510970E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056115E+00 ( 2.874eV) occ=1.000 0.1047567E+00 ( 2.851eV) occ=1.000 0.8316508E-01 ( 2.263eV) occ=1.000 0.8258207E-01 ( 2.247eV) occ=1.000 -0.3912115E-01 ( -1.065eV) occ=1.000 -0.1413526E+00 ( -3.846eV) occ=1.000 -0.5296002E+00 ( -14.411eV) occ=1.000 -0.5725717E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9616879E-01 ( 2.617eV) occ=1.000 0.6535011E-01 ( 1.778eV) occ=1.000 0.4545812E-01 ( 1.237eV) occ=1.000 0.2205054E-01 ( 0.600eV) occ=1.000 -0.6395791E-01 ( -1.740eV) occ=1.000 -0.1203623E+00 ( -3.275eV) occ=1.000 -0.5263682E+00 ( -14.323eV) occ=1.000 -0.5514481E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9630200E-01 ( 2.621eV) occ=1.000 0.6542029E-01 ( 1.780eV) occ=1.000 0.4682804E-01 ( 1.274eV) occ=1.000 0.2052917E-01 ( 0.559eV) occ=1.000 -0.6286179E-01 ( -1.711eV) occ=1.000 -0.1209744E+00 ( -3.292eV) occ=1.000 -0.5252055E+00 ( -14.292eV) occ=1.000 -0.5525600E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386610E-01 ( 2.554eV) occ=1.000 0.6717142E-01 ( 1.828eV) occ=1.000 0.5113381E-01 ( 1.391eV) occ=1.000 0.1785584E-01 ( 0.486eV) occ=1.000 -0.6758705E-01 ( -1.839eV) occ=1.000 -0.1171958E+00 ( -3.189eV) occ=1.000 -0.5268373E+00 ( -14.336eV) occ=1.000 -0.5510808E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672498E-01 ( 1.544eV) occ=1.000 0.4493833E-01 ( 1.223eV) occ=1.000 0.4264279E-01 ( 1.160eV) occ=1.000 0.2367973E-02 ( 0.064eV) occ=1.000 -0.8850673E-01 ( -2.408eV) occ=1.000 -0.9074162E-01 ( -2.469eV) occ=1.000 -0.5316343E+00 ( -14.467eV) occ=1.000 -0.5334115E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439036625E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00002 0.00006) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00002 0.00011 ) 2 O ( 0.00016 -0.00032 -0.00026 ) 3 O ( -0.00022 0.00028 0.00011 ) 4 H ( 0.00005 -0.00002 0.00005 ) 5 H ( 0.00002 0.00003 -0.00024 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.640679E-03 |F|/nion = 0.128136E-03 max|Fatom|= 0.435440E-03 ( 0.022eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00001 0.00004 ) ( -0.00001 0.00000 -0.00004 ) ( 0.00007 -0.00003 0.00007 ) =================================================== |S| = 0.12052E-03 pressure = 0.238E-04 au = 0.699E-02 Mbar = 0.699E+00 GPa = 0.690E+04 atm dE/da = 0.00001 dE/db = 0.00000 dE/dc = 0.00007 dE/dalpha = 0.00017 dE/dbeta = -0.00040 dE/dgamma = 0.00005 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259213E+01 main loop : 0.360141E+01 epilogue : 0.396325E+00 total : 0.658987E+01 cputime/step: 0.124187E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.114804E+00 0.395877E-02 dot products : 0.682169E+00 0.235231E-01 geodesic : 0.814721E-01 0.280938E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.152354E+00 0.525358E-02 local pseudopotentials : 0.228691E-02 0.788590E-04 non-local pseudopotentials : 0.736992E-01 0.254135E-02 hartree potentials : 0.229955E-02 0.792947E-04 ion-ion interaction : 0.192091E-01 0.662384E-03 structure factors : 0.351331E-02 0.121149E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.108574E+00 0.374393E-02 queue fft : 0.490463E+00 0.169125E-01 queue fft (serial) : 0.116485E+00 0.401672E-02 queue fft (message passing): 0.364278E+00 0.125613E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:22:56 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 90 -34.39036625 1.4D-06 0.00214 0.00106 0.00015 0.00039 1042.9 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:22:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.041 -0.085 8.480 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.577 beta= 89.474 gamma= 120.021 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64290141 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:22:59 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036823E+02 -0.58332E-07 0.15486E-05 20 -0.3439036827E+02 -0.43074E-07 0.20646E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:00 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036827E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066504171E+01 ( -0.25831E+00/electron) hartree energy : 0.1088579141E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632786329E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374368669E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430817053E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159728469E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959231638E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177158283E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093840033E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120336813E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5671698E-01 ( 1.543eV) occ=1.000 0.4493836E-01 ( 1.223eV) occ=1.000 0.4263268E-01 ( 1.160eV) occ=1.000 0.2355609E-02 ( 0.064eV) occ=1.000 -0.8853856E-01 ( -2.409eV) occ=1.000 -0.9073013E-01 ( -2.469eV) occ=1.000 -0.5316703E+00 ( -14.468eV) occ=1.000 -0.5334157E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613877E-01 ( 2.616eV) occ=1.000 0.6532140E-01 ( 1.777eV) occ=1.000 0.4537069E-01 ( 1.235eV) occ=1.000 0.2214507E-01 ( 0.603eV) occ=1.000 -0.6400133E-01 ( -1.742eV) occ=1.000 -0.1203553E+00 ( -3.275eV) occ=1.000 -0.5264401E+00 ( -14.325eV) occ=1.000 -0.5514147E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9460503E-01 ( 2.574eV) occ=1.000 0.6677831E-01 ( 1.817eV) occ=1.000 0.5138926E-01 ( 1.398eV) occ=1.000 0.1514606E-01 ( 0.412eV) occ=1.000 -0.6528518E-01 ( -1.777eV) occ=1.000 -0.1171399E+00 ( -3.188eV) occ=1.000 -0.5268227E+00 ( -14.336eV) occ=1.000 -0.5512894E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389309E-01 ( 2.555eV) occ=1.000 0.6714915E-01 ( 1.827eV) occ=1.000 0.5113332E-01 ( 1.391eV) occ=1.000 0.1770476E-01 ( 0.482eV) occ=1.000 -0.6745186E-01 ( -1.835eV) occ=1.000 -0.1172041E+00 ( -3.189eV) occ=1.000 -0.5268736E+00 ( -14.337eV) occ=1.000 -0.5510995E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056092E+00 ( 2.874eV) occ=1.000 0.1047279E+00 ( 2.850eV) occ=1.000 0.8315280E-01 ( 2.263eV) occ=1.000 0.8256227E-01 ( 2.247eV) occ=1.000 -0.3913142E-01 ( -1.065eV) occ=1.000 -0.1413585E+00 ( -3.847eV) occ=1.000 -0.5296175E+00 ( -14.412eV) occ=1.000 -0.5725846E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612072E-01 ( 2.616eV) occ=1.000 0.6533731E-01 ( 1.778eV) occ=1.000 0.4549226E-01 ( 1.238eV) occ=1.000 0.2208066E-01 ( 0.601eV) occ=1.000 -0.6398112E-01 ( -1.741eV) occ=1.000 -0.1203943E+00 ( -3.276eV) occ=1.000 -0.5263511E+00 ( -14.323eV) occ=1.000 -0.5515015E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9629841E-01 ( 2.620eV) occ=1.000 0.6538664E-01 ( 1.779eV) occ=1.000 0.4679243E-01 ( 1.273eV) occ=1.000 0.2050224E-01 ( 0.558eV) occ=1.000 -0.6286635E-01 ( -1.711eV) occ=1.000 -0.1209617E+00 ( -3.292eV) occ=1.000 -0.5252488E+00 ( -14.293eV) occ=1.000 -0.5525486E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386975E-01 ( 2.554eV) occ=1.000 0.6717771E-01 ( 1.828eV) occ=1.000 0.5112207E-01 ( 1.391eV) occ=1.000 0.1784577E-01 ( 0.486eV) occ=1.000 -0.6759928E-01 ( -1.839eV) occ=1.000 -0.1172186E+00 ( -3.190eV) occ=1.000 -0.5268503E+00 ( -14.336eV) occ=1.000 -0.5511063E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671292E-01 ( 1.543eV) occ=1.000 0.4489772E-01 ( 1.222eV) occ=1.000 0.4267107E-01 ( 1.161eV) occ=1.000 0.2357248E-02 ( 0.064eV) occ=1.000 -0.8852640E-01 ( -2.409eV) occ=1.000 -0.9073939E-01 ( -2.469eV) occ=1.000 -0.5316831E+00 ( -14.468eV) occ=1.000 -0.5334031E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439036827E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262118E+01 main loop : 0.812483E+00 epilogue : 0.388830E+00 total : 0.382249E+01 cputime/step: 0.300920E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.990037E-01 0.366680E-02 dot products : 0.275171E+00 0.101915E-01 geodesic : 0.720060E-01 0.266689E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138182E+00 0.511786E-02 local pseudopotentials : 0.123024E-03 0.455644E-05 non-local pseudopotentials : 0.454168E-01 0.168210E-02 hartree potentials : 0.206876E-02 0.766207E-04 ion-ion interaction : 0.359583E-02 0.133179E-03 structure factors : 0.198412E-02 0.734858E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.951225E-01 0.352306E-02 queue fft : 0.456522E+00 0.169082E-01 queue fft (serial) : 0.108220E+00 0.400815E-02 queue fft (message passing): 0.339336E+00 0.125680E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:00 2012 <<< Line search: step= 0.50 grad=-1.1D-06 hess=-5.9D-06 energy= -34.390368 mode=negative new step= 1.00 predicted energy= -34.390373 -------- Step 91 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025974 -0.00003666 0.00070900 2 O 8.0000 0.88511320 1.54550390 1.04026619 3 O 8.0000 1.80003456 -0.05051544 3.44910456 4 H 1.0000 0.88655086 1.52753637 1.98532977 5 H 1.0000 1.78868162 -0.03870909 2.50449891 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.018 -0.044 4.487 > a= 3.079 b= 3.078 c= 4.487 alpha= 90.567 beta= 89.521 gamma= 120.012 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:00 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.910 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.033 -0.084 8.480 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.567 beta= 89.521 gamma= 120.012 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64293260 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:03 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439037220E+02 -0.68896E-07 0.15331E-05 20 -0.3439037225E+02 -0.49836E-07 0.20501E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:04 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439037225E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066740467E+01 ( -0.25834E+00/electron) hartree energy : 0.1088618975E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632784043E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374305542E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430817950E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159763531E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959248103E+01 ( -0.24491E+00/electron) K.S. V_Hart energy : 0.2177237949E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093839743E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120158485E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5670841E-01 ( 1.543eV) occ=1.000 0.4493158E-01 ( 1.223eV) occ=1.000 0.4262147E-01 ( 1.160eV) occ=1.000 0.2340418E-02 ( 0.064eV) occ=1.000 -0.8854714E-01 ( -2.410eV) occ=1.000 -0.9074875E-01 ( -2.469eV) occ=1.000 -0.5316940E+00 ( -14.468eV) occ=1.000 -0.5334303E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9614499E-01 ( 2.616eV) occ=1.000 0.6531681E-01 ( 1.777eV) occ=1.000 0.4534956E-01 ( 1.234eV) occ=1.000 0.2211113E-01 ( 0.602eV) occ=1.000 -0.6400804E-01 ( -1.742eV) occ=1.000 -0.1203630E+00 ( -3.275eV) occ=1.000 -0.5264733E+00 ( -14.326eV) occ=1.000 -0.5514220E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9458629E-01 ( 2.574eV) occ=1.000 0.6675167E-01 ( 1.816eV) occ=1.000 0.5136273E-01 ( 1.398eV) occ=1.000 0.1515674E-01 ( 0.412eV) occ=1.000 -0.6530460E-01 ( -1.777eV) occ=1.000 -0.1171639E+00 ( -3.188eV) occ=1.000 -0.5268267E+00 ( -14.336eV) occ=1.000 -0.5513086E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9386273E-01 ( 2.554eV) occ=1.000 0.6711459E-01 ( 1.826eV) occ=1.000 0.5113555E-01 ( 1.391eV) occ=1.000 0.1768052E-01 ( 0.481eV) occ=1.000 -0.6746304E-01 ( -1.836eV) occ=1.000 -0.1171901E+00 ( -3.189eV) occ=1.000 -0.5269173E+00 ( -14.338eV) occ=1.000 -0.5511016E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056058E+00 ( 2.874eV) occ=1.000 0.1046928E+00 ( 2.849eV) occ=1.000 0.8313609E-01 ( 2.262eV) occ=1.000 0.8253812E-01 ( 2.246eV) occ=1.000 -0.3914421E-01 ( -1.065eV) occ=1.000 -0.1413670E+00 ( -3.847eV) occ=1.000 -0.5296347E+00 ( -14.412eV) occ=1.000 -0.5725964E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9606875E-01 ( 2.614eV) occ=1.000 0.6532034E-01 ( 1.777eV) occ=1.000 0.4552442E-01 ( 1.239eV) occ=1.000 0.2210703E-01 ( 0.602eV) occ=1.000 -0.6400691E-01 ( -1.742eV) occ=1.000 -0.1204290E+00 ( -3.277eV) occ=1.000 -0.5263336E+00 ( -14.322eV) occ=1.000 -0.5515539E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9629290E-01 ( 2.620eV) occ=1.000 0.6534929E-01 ( 1.778eV) occ=1.000 0.4675489E-01 ( 1.272eV) occ=1.000 0.2047288E-01 ( 0.557eV) occ=1.000 -0.6287132E-01 ( -1.711eV) occ=1.000 -0.1209518E+00 ( -3.291eV) occ=1.000 -0.5252916E+00 ( -14.294eV) occ=1.000 -0.5525359E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.182> orbital energies: 0.9386813E-01 ( 2.554eV) occ=1.000 0.6717718E-01 ( 1.828eV) occ=1.000 0.5110624E-01 ( 1.391eV) occ=1.000 0.1783225E-01 ( 0.485eV) occ=1.000 -0.6761388E-01 ( -1.840eV) occ=1.000 -0.1172453E+00 ( -3.190eV) occ=1.000 -0.5268629E+00 ( -14.337eV) occ=1.000 -0.5511308E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.184> orbital energies: 0.5669818E-01 ( 1.543eV) occ=1.000 0.4485388E-01 ( 1.221eV) occ=1.000 0.4269581E-01 ( 1.162eV) occ=1.000 0.2343477E-02 ( 0.064eV) occ=1.000 -0.8854910E-01 ( -2.410eV) occ=1.000 -0.9074012E-01 ( -2.469eV) occ=1.000 -0.5317302E+00 ( -14.469eV) occ=1.000 -0.5333947E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439037225E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00013) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00004 -0.00002 ) 2 O ( 0.00015 -0.00026 -0.00026 ) 3 O ( -0.00022 0.00020 0.00033 ) 4 H ( 0.00012 0.00000 -0.00018 ) 5 H ( -0.00005 0.00006 -0.00054 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.841106E-03 |F|/nion = 0.168221E-03 max|Fatom|= 0.548659E-03 ( 0.028eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00007 0.00006 -0.00009 ) ( 0.00004 0.00001 -0.00004 ) ( -0.00015 -0.00014 0.00004 ) =================================================== |S| = 0.25158E-03 pressure = 0.384E-04 au = 0.113E-01 Mbar = 0.113E+01 GPa = 0.111E+05 atm dE/da = 0.00004 dE/db = 0.00001 dE/dc = 0.00004 dE/dalpha = 0.00080 dE/dbeta = 0.00088 dE/dgamma = -0.00036 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257761E+01 main loop : 0.429146E+01 epilogue : 0.388016E+00 total : 0.725708E+01 cputime/step: 0.158943E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108047E+00 0.400174E-02 dot products : 0.647506E+00 0.239817E-01 geodesic : 0.717544E-01 0.265757E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142500E+00 0.527777E-02 local pseudopotentials : 0.150800E-02 0.558518E-04 non-local pseudopotentials : 0.710559E-01 0.263170E-02 hartree potentials : 0.213885E-02 0.792167E-04 ion-ion interaction : 0.191140E-01 0.707927E-03 structure factors : 0.265381E-02 0.982893E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101530E+00 0.376037E-02 queue fft : 0.456466E+00 0.169061E-01 queue fft (serial) : 0.108905E+00 0.403350E-02 queue fft (message passing): 0.338643E+00 0.125423E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:07 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 91 -34.39037225 -6.0D-06 0.00461 0.00150 0.00039 0.00164 1054.0 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:07 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4296 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4296 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4296 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.130063E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.243688E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.119342E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.136635E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.273374E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.138773E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.916 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.087 -0.068 8.480 > reciprocal: b1=< 1.248 0.000 -0.013 > b2=< 0.626 1.080 0.002 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.480 alpha= 90.461 beta= 89.262 gamma= 120.085 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64261499 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.182> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.181> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.189> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.189> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4180 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:10 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034436E+02 -0.31720E-05 0.11347E-03 20 -0.3439035138E+02 -0.94253E-07 0.84282E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:11 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439035138E+02 ( -0.68781E+01/ion) total orbital energy: -0.2062600627E+01 ( -0.25783E+00/electron) hartree energy : 0.1088073359E+02 ( 0.13601E+01/electron) exc-corr energy : -0.8633347723E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2375277310E+02 ( -0.47506E+01/ion) K.S. kinetic energy : 0.2430985860E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159285869E+02 ( -0.14491E+01/electron) K.S. V_nl energy : -0.1958997683E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2176146719E+02 ( 0.27202E+01/electron) K.S. V_xc energy : -0.1093910367E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122792565E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.182> orbital energies: 0.5691567E-01 ( 1.549eV) occ=1.000 0.4493255E-01 ( 1.223eV) occ=1.000 0.4304525E-01 ( 1.171eV) occ=1.000 0.2558894E-02 ( 0.070eV) occ=1.000 -0.8839728E-01 ( -2.405eV) occ=1.000 -0.9041630E-01 ( -2.460eV) occ=1.000 -0.5314456E+00 ( -14.461eV) occ=1.000 -0.5330585E+00 ( -14.505eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9612928E-01 ( 2.616eV) occ=1.000 0.6545176E-01 ( 1.781eV) occ=1.000 0.4584150E-01 ( 1.247eV) occ=1.000 0.2259919E-01 ( 0.615eV) occ=1.000 -0.6384642E-01 ( -1.737eV) occ=1.000 -0.1202428E+00 ( -3.272eV) occ=1.000 -0.5259511E+00 ( -14.312eV) occ=1.000 -0.5513174E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9494969E-01 ( 2.584eV) occ=1.000 0.6720803E-01 ( 1.829eV) occ=1.000 0.5162367E-01 ( 1.405eV) occ=1.000 0.1538504E-01 ( 0.419eV) occ=1.000 -0.6515441E-01 ( -1.773eV) occ=1.000 -0.1169191E+00 ( -3.182eV) occ=1.000 -0.5266075E+00 ( -14.330eV) occ=1.000 -0.5510376E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.181> orbital energies: 0.9430060E-01 ( 2.566eV) occ=1.000 0.6751296E-01 ( 1.837eV) occ=1.000 0.5124121E-01 ( 1.394eV) occ=1.000 0.1791416E-01 ( 0.487eV) occ=1.000 -0.6713962E-01 ( -1.827eV) occ=1.000 -0.1172423E+00 ( -3.190eV) occ=1.000 -0.5264172E+00 ( -14.325eV) occ=1.000 -0.5509511E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1060193E+00 ( 2.885eV) occ=1.000 0.1049594E+00 ( 2.856eV) occ=1.000 0.8336389E-01 ( 2.268eV) occ=1.000 0.8290692E-01 ( 2.256eV) occ=1.000 -0.3880563E-01 ( -1.056eV) occ=1.000 -0.1412205E+00 ( -3.843eV) occ=1.000 -0.5293743E+00 ( -14.405eV) occ=1.000 -0.5723807E+00 ( -15.575eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.189> orbital energies: 0.9666263E-01 ( 2.630eV) occ=1.000 0.6558256E-01 ( 1.785eV) occ=1.000 0.4550781E-01 ( 1.238eV) occ=1.000 0.2191398E-01 ( 0.596eV) occ=1.000 -0.6360434E-01 ( -1.731eV) occ=1.000 -0.1200452E+00 ( -3.267eV) occ=1.000 -0.5262982E+00 ( -14.321eV) occ=1.000 -0.5510169E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9662787E-01 ( 2.629eV) occ=1.000 0.6581308E-01 ( 1.791eV) occ=1.000 0.4703007E-01 ( 1.280eV) occ=1.000 0.2077285E-01 ( 0.565eV) occ=1.000 -0.6261034E-01 ( -1.704eV) occ=1.000 -0.1208944E+00 ( -3.290eV) occ=1.000 -0.5249498E+00 ( -14.285eV) occ=1.000 -0.5523648E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.184> orbital energies: 0.9396998E-01 ( 2.557eV) occ=1.000 0.6721381E-01 ( 1.829eV) occ=1.000 0.5141000E-01 ( 1.399eV) occ=1.000 0.1804457E-01 ( 0.491eV) occ=1.000 -0.6727004E-01 ( -1.831eV) occ=1.000 -0.1168731E+00 ( -3.180eV) occ=1.000 -0.5266884E+00 ( -14.332eV) occ=1.000 -0.5507370E+00 ( -14.986eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.189> orbital energies: 0.5696696E-01 ( 1.550eV) occ=1.000 0.4523161E-01 ( 1.231eV) occ=1.000 0.4275957E-01 ( 1.164eV) occ=1.000 0.2548963E-02 ( 0.069eV) occ=1.000 -0.8823879E-01 ( -2.401eV) occ=1.000 -0.9060125E-01 ( -2.465eV) occ=1.000 -0.5312538E+00 ( -14.456eV) occ=1.000 -0.5332467E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439035138E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260131E+01 main loop : 0.133156E+01 epilogue : 0.388791E+00 total : 0.432167E+01 cputime/step: 0.302628E-01 ( 44 evalulations, 20 linesearches) Time spent doing total step FFTs : 0.161053E+00 0.366029E-02 dot products : 0.350391E+00 0.796343E-02 geodesic : 0.129079E+00 0.293362E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.225247E+00 0.511925E-02 local pseudopotentials : 0.123978E-03 0.281767E-05 non-local pseudopotentials : 0.724049E-01 0.164557E-02 hartree potentials : 0.345874E-02 0.786077E-04 ion-ion interaction : 0.360107E-02 0.818426E-04 structure factors : 0.295019E-02 0.670498E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.152751E+00 0.347161E-02 queue fft : 0.744575E+00 0.169222E-01 queue fft (serial) : 0.176403E+00 0.400915E-02 queue fft (message passing): 0.553629E+00 0.125825E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:12 2012 <<< Line search: step= 0.90 grad=-8.1D-06 hess= 3.5D-05 energy= -34.390351 mode=bracket new step= 0.12 predicted energy= -34.390373 -------- Step 92 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025568 -0.00003481 0.00079414 2 O 8.0000 0.88590384 1.54552940 1.04009526 3 O 8.0000 1.80253582 -0.04993799 3.44906225 4 H 1.0000 0.88810247 1.52784747 1.98528162 5 H 1.0000 1.79047589 -0.03836351 2.50452091 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.021 -0.043 4.487 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.553 beta= 89.488 gamma= 120.022 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:12 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.239178E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.132165E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.273528E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.040 -0.082 8.480 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.553 beta= 89.488 gamma= 120.022 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64289018 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:14 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036343E+02 -0.24593E-05 0.86097E-04 20 -0.3439036848E+02 -0.88069E-07 0.52129E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036848E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066223138E+01 ( -0.25828E+00/electron) hartree energy : 0.1088547389E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632848851E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374430179E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430835935E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159701494E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959204578E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177094777E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093847918E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120499693E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673271E-01 ( 1.544eV) occ=1.000 0.4492825E-01 ( 1.223eV) occ=1.000 0.4267696E-01 ( 1.161eV) occ=1.000 0.2367679E-02 ( 0.064eV) occ=1.000 -0.8852859E-01 ( -2.409eV) occ=1.000 -0.9070645E-01 ( -2.468eV) occ=1.000 -0.5316640E+00 ( -14.467eV) occ=1.000 -0.5333823E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9614194E-01 ( 2.616eV) occ=1.000 0.6533337E-01 ( 1.778eV) occ=1.000 0.4541014E-01 ( 1.236eV) occ=1.000 0.2217293E-01 ( 0.603eV) occ=1.000 -0.6398809E-01 ( -1.741eV) occ=1.000 -0.1203487E+00 ( -3.275eV) occ=1.000 -0.5264071E+00 ( -14.324eV) occ=1.000 -0.5514094E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9463005E-01 ( 2.575eV) occ=1.000 0.6680716E-01 ( 1.818eV) occ=1.000 0.5139593E-01 ( 1.399eV) occ=1.000 0.1518558E-01 ( 0.413eV) occ=1.000 -0.6528589E-01 ( -1.777eV) occ=1.000 -0.1171338E+00 ( -3.187eV) occ=1.000 -0.5267996E+00 ( -14.335eV) occ=1.000 -0.5512745E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391784E-01 ( 2.556eV) occ=1.000 0.6716515E-01 ( 1.828eV) occ=1.000 0.5115003E-01 ( 1.392eV) occ=1.000 0.1770993E-01 ( 0.482eV) occ=1.000 -0.6741654E-01 ( -1.835eV) occ=1.000 -0.1171964E+00 ( -3.189eV) occ=1.000 -0.5268539E+00 ( -14.337eV) occ=1.000 -0.5510826E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056424E+00 ( 2.875eV) occ=1.000 0.1047407E+00 ( 2.850eV) occ=1.000 0.8316310E-01 ( 2.263eV) occ=1.000 0.8258618E-01 ( 2.247eV) occ=1.000 -0.3910211E-01 ( -1.064eV) occ=1.000 -0.1413493E+00 ( -3.846eV) occ=1.000 -0.5296023E+00 ( -14.411eV) occ=1.000 -0.5725693E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614385E-01 ( 2.616eV) occ=1.000 0.6535323E-01 ( 1.778eV) occ=1.000 0.4552020E-01 ( 1.239eV) occ=1.000 0.2208063E-01 ( 0.601eV) occ=1.000 -0.6395593E-01 ( -1.740eV) occ=1.000 -0.1203810E+00 ( -3.276eV) occ=1.000 -0.5263301E+00 ( -14.322eV) occ=1.000 -0.5514857E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9633368E-01 ( 2.621eV) occ=1.000 0.6540711E-01 ( 1.780eV) occ=1.000 0.4678935E-01 ( 1.273eV) occ=1.000 0.2051078E-01 ( 0.558eV) occ=1.000 -0.6283954E-01 ( -1.710eV) occ=1.000 -0.1209452E+00 ( -3.291eV) occ=1.000 -0.5252488E+00 ( -14.293eV) occ=1.000 -0.5525146E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388184E-01 ( 2.555eV) occ=1.000 0.6718374E-01 ( 1.828eV) occ=1.000 0.5114425E-01 ( 1.392eV) occ=1.000 0.1785886E-01 ( 0.486eV) occ=1.000 -0.6757164E-01 ( -1.839eV) occ=1.000 -0.1171971E+00 ( -3.189eV) occ=1.000 -0.5268414E+00 ( -14.336eV) occ=1.000 -0.5510809E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673048E-01 ( 1.544eV) occ=1.000 0.4489904E-01 ( 1.222eV) occ=1.000 0.4270441E-01 ( 1.162eV) occ=1.000 0.2368887E-02 ( 0.064eV) occ=1.000 -0.8851134E-01 ( -2.409eV) occ=1.000 -0.9072201E-01 ( -2.469eV) occ=1.000 -0.5316697E+00 ( -14.468eV) occ=1.000 -0.5333768E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036848E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 0.00000 0.00012) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00005 0.00005 -0.00005 ) 2 O ( 0.00010 -0.00032 -0.00017 ) 3 O ( -0.00017 0.00024 0.00029 ) 4 H ( 0.00008 0.00001 -0.00027 ) 5 H ( 0.00001 0.00006 -0.00058 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.864203E-03 |F|/nion = 0.172841E-03 max|Fatom|= 0.588111E-03 ( 0.030eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 0.00002 -0.00002 ) ( 0.00002 0.00000 -0.00004 ) ( -0.00003 -0.00007 0.00004 ) =================================================== |S| = 0.98691E-04 pressure = 0.141E-04 au = 0.415E-02 Mbar = 0.415E+00 GPa = 0.409E+04 atm dE/da = -0.00001 dE/db = 0.00000 dE/dc = 0.00004 dE/dalpha = 0.00039 dE/dbeta = 0.00017 dE/dgamma = -0.00012 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258430E+01 main loop : 0.398354E+01 epilogue : 0.385562E+00 total : 0.695340E+01 cputime/step: 0.948462E-01 ( 42 evalulations, 19 linesearches) Time spent doing total step FFTs : 0.162368E+00 0.386590E-02 dot products : 0.719060E+00 0.171205E-01 geodesic : 0.122379E+00 0.291378E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.218649E+00 0.520594E-02 local pseudopotentials : 0.152636E-02 0.363418E-04 non-local pseudopotentials : 0.945566E-01 0.225135E-02 hartree potentials : 0.336957E-02 0.802278E-04 ion-ion interaction : 0.190940E-01 0.454619E-03 structure factors : 0.425312E-02 0.101265E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.152681E+00 0.363527E-02 queue fft : 0.711365E+00 0.169373E-01 queue fft (serial) : 0.168441E+00 0.401050E-02 queue fft (message passing): 0.528546E+00 0.125844E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:19 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 92 -34.39036848 3.8D-06 0.00496 0.00152 0.00015 0.00058 1065.3 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:19 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.048 -0.077 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.523 beta= 89.458 gamma= 120.030 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64285684 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036827E+02 -0.11028E-06 0.52138E-05 20 -0.3439036835E+02 -0.78549E-07 0.60501E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:22 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036835E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065765932E+01 ( -0.25822E+00/electron) hartree energy : 0.1088492703E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632917804E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374532215E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430855017E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159654268E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959151277E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2176985406E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093856457E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120759750E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5675381E-01 ( 1.544eV) occ=1.000 0.4491286E-01 ( 1.222eV) occ=1.000 0.4274116E-01 ( 1.163eV) occ=1.000 0.2390494E-02 ( 0.065eV) occ=1.000 -0.8851133E-01 ( -2.409eV) occ=1.000 -0.9066670E-01 ( -2.467eV) occ=1.000 -0.5316537E+00 ( -14.467eV) occ=1.000 -0.5333251E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9611801E-01 ( 2.616eV) occ=1.000 0.6533914E-01 ( 1.778eV) occ=1.000 0.4548568E-01 ( 1.238eV) occ=1.000 0.2224614E-01 ( 0.605eV) occ=1.000 -0.6397426E-01 ( -1.741eV) occ=1.000 -0.1203428E+00 ( -3.275eV) occ=1.000 -0.5263341E+00 ( -14.322eV) occ=1.000 -0.5514115E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9467453E-01 ( 2.576eV) occ=1.000 0.6686099E-01 ( 1.819eV) occ=1.000 0.5141959E-01 ( 1.399eV) occ=1.000 0.1521439E-01 ( 0.414eV) occ=1.000 -0.6526606E-01 ( -1.776eV) occ=1.000 -0.1171153E+00 ( -3.187eV) occ=1.000 -0.5267739E+00 ( -14.334eV) occ=1.000 -0.5512459E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9397273E-01 ( 2.557eV) occ=1.000 0.6721530E-01 ( 1.829eV) occ=1.000 0.5115930E-01 ( 1.392eV) occ=1.000 0.1773874E-01 ( 0.483eV) occ=1.000 -0.6738403E-01 ( -1.834eV) occ=1.000 -0.1172079E+00 ( -3.189eV) occ=1.000 -0.5267945E+00 ( -14.335eV) occ=1.000 -0.5510700E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056898E+00 ( 2.876eV) occ=1.000 0.1047676E+00 ( 2.851eV) occ=1.000 0.8318040E-01 ( 2.263eV) occ=1.000 0.8262960E-01 ( 2.248eV) occ=1.000 -0.3905940E-01 ( -1.063eV) occ=1.000 -0.1413335E+00 ( -3.846eV) occ=1.000 -0.5295758E+00 ( -14.411eV) occ=1.000 -0.5725442E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9622096E-01 ( 2.618eV) occ=1.000 0.6538351E-01 ( 1.779eV) occ=1.000 0.4550774E-01 ( 1.238eV) occ=1.000 0.2204633E-01 ( 0.600eV) occ=1.000 -0.6389938E-01 ( -1.739eV) occ=1.000 -0.1203370E+00 ( -3.275eV) occ=1.000 -0.5263371E+00 ( -14.322eV) occ=1.000 -0.5514179E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637969E-01 ( 2.623eV) occ=1.000 0.6545927E-01 ( 1.781eV) occ=1.000 0.4681551E-01 ( 1.274eV) occ=1.000 0.2053295E-01 ( 0.559eV) occ=1.000 -0.6281025E-01 ( -1.709eV) occ=1.000 -0.1209328E+00 ( -3.291eV) occ=1.000 -0.5252209E+00 ( -14.292eV) occ=1.000 -0.5524879E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388034E-01 ( 2.555eV) occ=1.000 0.6717061E-01 ( 1.828eV) occ=1.000 0.5118504E-01 ( 1.393eV) occ=1.000 0.1788197E-01 ( 0.487eV) occ=1.000 -0.6752729E-01 ( -1.838eV) occ=1.000 -0.1171421E+00 ( -3.188eV) occ=1.000 -0.5268341E+00 ( -14.336eV) occ=1.000 -0.5510283E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5676146E-01 ( 1.545eV) occ=1.000 0.4494730E-01 ( 1.223eV) occ=1.000 0.4270694E-01 ( 1.162eV) occ=1.000 0.2389368E-02 ( 0.065eV) occ=1.000 -0.8847480E-01 ( -2.408eV) occ=1.000 -0.9070770E-01 ( -2.468eV) occ=1.000 -0.5316214E+00 ( -14.466eV) occ=1.000 -0.5333569E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439036835E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260292E+01 main loop : 0.786309E+00 epilogue : 0.387707E+00 total : 0.377694E+01 cputime/step: 0.302427E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.962485E-01 0.370187E-02 dot products : 0.267130E+00 0.102742E-01 geodesic : 0.704222E-01 0.270854E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133198E+00 0.512301E-02 local pseudopotentials : 0.123024E-03 0.473169E-05 non-local pseudopotentials : 0.440190E-01 0.169304E-02 hartree potentials : 0.201774E-02 0.776052E-04 ion-ion interaction : 0.360394E-02 0.138613E-03 structure factors : 0.193262E-02 0.743314E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.912225E-01 0.350856E-02 queue fft : 0.440491E+00 0.169420E-01 queue fft (serial) : 0.104412E+00 0.401584E-02 queue fft (message passing): 0.327495E+00 0.125960E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:23 2012 <<< Line search: step= 0.50 grad=-1.5D-06 hess= 3.6D-06 energy= -34.390368 mode=bracket new step= 0.21 predicted energy= -34.390369 -------- Step 93 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00025021 -0.00003428 0.00082457 2 O 8.0000 0.88627056 1.54564333 1.03990540 3 O 8.0000 1.80373884 -0.04928362 3.44896496 4 H 1.0000 0.88887425 1.52821660 1.98516023 5 H 1.0000 1.79135150 -0.03787803 2.50446054 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.540 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.023 -0.042 4.487 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.540 beta= 89.475 gamma= 120.025 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:23 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.044 -0.080 8.480 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.540 beta= 89.475 gamma= 120.025 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64287591 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:25 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036869E+02 -0.23832E-07 0.17235E-05 20 -0.3439036871E+02 -0.16691E-07 0.13945E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:26 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036871E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066039261E+01 ( -0.25825E+00/electron) hartree energy : 0.1088523051E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632878673E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374473560E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430844446E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159680883E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959189917E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177046103E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093851534E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120620064E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5674079E-01 ( 1.544eV) occ=1.000 0.4492014E-01 ( 1.222eV) occ=1.000 0.4270393E-01 ( 1.162eV) occ=1.000 0.2376655E-02 ( 0.065eV) occ=1.000 -0.8852237E-01 ( -2.409eV) occ=1.000 -0.9069045E-01 ( -2.468eV) occ=1.000 -0.5316604E+00 ( -14.467eV) occ=1.000 -0.5333568E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613047E-01 ( 2.616eV) occ=1.000 0.6533464E-01 ( 1.778eV) occ=1.000 0.4544185E-01 ( 1.237eV) occ=1.000 0.2220321E-01 ( 0.604eV) occ=1.000 -0.6398326E-01 ( -1.741eV) occ=1.000 -0.1203470E+00 ( -3.275eV) occ=1.000 -0.5263759E+00 ( -14.324eV) occ=1.000 -0.5514099E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9464821E-01 ( 2.576eV) occ=1.000 0.6682930E-01 ( 1.819eV) occ=1.000 0.5140472E-01 ( 1.399eV) occ=1.000 0.1519694E-01 ( 0.414eV) occ=1.000 -0.6527836E-01 ( -1.776eV) occ=1.000 -0.1171270E+00 ( -3.187eV) occ=1.000 -0.5267886E+00 ( -14.335eV) occ=1.000 -0.5512619E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394000E-01 ( 2.556eV) occ=1.000 0.6718539E-01 ( 1.828eV) occ=1.000 0.5115305E-01 ( 1.392eV) occ=1.000 0.1772156E-01 ( 0.482eV) occ=1.000 -0.6740410E-01 ( -1.834eV) occ=1.000 -0.1172021E+00 ( -3.189eV) occ=1.000 -0.5268286E+00 ( -14.336eV) occ=1.000 -0.5510768E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056609E+00 ( 2.875eV) occ=1.000 0.1047516E+00 ( 2.850eV) occ=1.000 0.8316894E-01 ( 2.263eV) occ=1.000 0.8260402E-01 ( 2.248eV) occ=1.000 -0.3908500E-01 ( -1.064eV) occ=1.000 -0.1413435E+00 ( -3.846eV) occ=1.000 -0.5295911E+00 ( -14.411eV) occ=1.000 -0.5725581E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617545E-01 ( 2.617eV) occ=1.000 0.6536503E-01 ( 1.779eV) occ=1.000 0.4551369E-01 ( 1.239eV) occ=1.000 0.2206528E-01 ( 0.600eV) occ=1.000 -0.6393264E-01 ( -1.740eV) occ=1.000 -0.1203634E+00 ( -3.275eV) occ=1.000 -0.5263330E+00 ( -14.322eV) occ=1.000 -0.5514564E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9635247E-01 ( 2.622eV) occ=1.000 0.6542860E-01 ( 1.780eV) occ=1.000 0.4679957E-01 ( 1.273eV) occ=1.000 0.2051899E-01 ( 0.558eV) occ=1.000 -0.6282825E-01 ( -1.710eV) occ=1.000 -0.1209408E+00 ( -3.291eV) occ=1.000 -0.5252369E+00 ( -14.293eV) occ=1.000 -0.5525028E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9387995E-01 ( 2.555eV) occ=1.000 0.6717690E-01 ( 1.828eV) occ=1.000 0.5116059E-01 ( 1.392eV) occ=1.000 0.1786822E-01 ( 0.486eV) occ=1.000 -0.6755354E-01 ( -1.838eV) occ=1.000 -0.1171747E+00 ( -3.189eV) occ=1.000 -0.5268382E+00 ( -14.336eV) occ=1.000 -0.5510581E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674281E-01 ( 1.544eV) occ=1.000 0.4491852E-01 ( 1.222eV) occ=1.000 0.4270462E-01 ( 1.162eV) occ=1.000 0.2376858E-02 ( 0.065eV) occ=1.000 -0.8849726E-01 ( -2.408eV) occ=1.000 -0.9071651E-01 ( -2.469eV) occ=1.000 -0.5316499E+00 ( -14.467eV) occ=1.000 -0.5333670E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439036871E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 0.00012) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00005 -0.00009 ) 2 O ( 0.00008 -0.00031 -0.00008 ) 3 O ( -0.00015 0.00024 0.00028 ) 4 H ( 0.00007 0.00001 -0.00032 ) 5 H ( 0.00003 0.00007 -0.00061 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.876664E-03 |F|/nion = 0.175333E-03 max|Fatom|= 0.613920E-03 ( 0.032eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 0.00001 0.00001 ) ( 0.00002 -0.00001 -0.00002 ) ( 0.00001 -0.00003 0.00004 ) =================================================== |S| = 0.62874E-04 pressure = 0.543E-05 au = 0.160E-02 Mbar = 0.160E+00 GPa = 0.158E+04 atm dE/da = -0.00002 dE/db = -0.00001 dE/dc = 0.00004 dE/dalpha = 0.00016 dE/dbeta = -0.00006 dE/dgamma = -0.00007 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258271E+01 main loop : 0.351436E+01 epilogue : 0.392114E+00 total : 0.648918E+01 cputime/step: 0.135168E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104320E+00 0.401230E-02 dot products : 0.662121E+00 0.254662E-01 geodesic : 0.705717E-01 0.271429E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137462E+00 0.528699E-02 local pseudopotentials : 0.229001E-02 0.880773E-04 non-local pseudopotentials : 0.689688E-01 0.265265E-02 hartree potentials : 0.208235E-02 0.800903E-04 ion-ion interaction : 0.190701E-01 0.733467E-03 structure factors : 0.262282E-02 0.100878E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.980761E-01 0.377216E-02 queue fft : 0.441452E+00 0.169789E-01 queue fft (serial) : 0.104868E+00 0.403340E-02 queue fft (message passing): 0.327962E+00 0.126139E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:29 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 93 -34.39036871 -2.2D-07 0.00517 0.00155 0.00007 0.00022 1075.6 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.136460E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.913 0.000 > a2=< 0.000 5.816 0.000 > a3=< 0.046 -0.099 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.009 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.816 c= 8.481 alpha= 90.671 beta= 89.396 gamma= 120.046 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64269808 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.191> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:32 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439035693E+02 -0.23482E-05 0.13677E-03 20 -0.3439036299E+02 -0.82807E-07 0.26019E-06 30 -0.3439036305E+02 -0.59227E-07 0.73674E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:33 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036305E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064190696E+01 ( -0.25802E+00/electron) hartree energy : 0.1088303271E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8632949919E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374877772E+02 ( -0.47498E+01/ion) K.S. kinetic energy : 0.2430822377E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159487020E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1958492882E+01 ( -0.24481E+00/electron) K.S. V_Hart energy : 0.2176606543E+02 ( 0.27208E+01/electron) K.S. V_xc energy : -0.1093858800E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121384139E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5684060E-01 ( 1.547eV) occ=1.000 0.4506575E-01 ( 1.226eV) occ=1.000 0.4271443E-01 ( 1.162eV) occ=1.000 0.2439085E-02 ( 0.066eV) occ=1.000 -0.8845535E-01 ( -2.407eV) occ=1.000 -0.9052984E-01 ( -2.463eV) occ=1.000 -0.5314449E+00 ( -14.461eV) occ=1.000 -0.5332215E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9632442E-01 ( 2.621eV) occ=1.000 0.6540501E-01 ( 1.780eV) occ=1.000 0.4547324E-01 ( 1.237eV) occ=1.000 0.2215372E-01 ( 0.603eV) occ=1.000 -0.6380124E-01 ( -1.736eV) occ=1.000 -0.1202015E+00 ( -3.271eV) occ=1.000 -0.5262971E+00 ( -14.321eV) occ=1.000 -0.5511641E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.191> orbital energies: 0.9470973E-01 ( 2.577eV) occ=1.000 0.6690762E-01 ( 1.821eV) occ=1.000 0.5154649E-01 ( 1.403eV) occ=1.000 0.1530972E-01 ( 0.417eV) occ=1.000 -0.6517930E-01 ( -1.774eV) occ=1.000 -0.1169734E+00 ( -3.183eV) occ=1.000 -0.5267088E+00 ( -14.333eV) occ=1.000 -0.5510521E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9407293E-01 ( 2.560eV) occ=1.000 0.6725311E-01 ( 1.830eV) occ=1.000 0.5122353E-01 ( 1.394eV) occ=1.000 0.1777727E-01 ( 0.484eV) occ=1.000 -0.6722938E-01 ( -1.829eV) occ=1.000 -0.1171157E+00 ( -3.187eV) occ=1.000 -0.5266552E+00 ( -14.331eV) occ=1.000 -0.5509183E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056766E+00 ( 2.876eV) occ=1.000 0.1050093E+00 ( 2.857eV) occ=1.000 0.8324056E-01 ( 2.265eV) occ=1.000 0.8268692E-01 ( 2.250eV) occ=1.000 -0.3888258E-01 ( -1.058eV) occ=1.000 -0.1412742E+00 ( -3.844eV) occ=1.000 -0.5294626E+00 ( -14.408eV) occ=1.000 -0.5724128E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9631219E-01 ( 2.621eV) occ=1.000 0.6543126E-01 ( 1.780eV) occ=1.000 0.4561758E-01 ( 1.241eV) occ=1.000 0.2206218E-01 ( 0.600eV) occ=1.000 -0.6373972E-01 ( -1.734eV) occ=1.000 -0.1202720E+00 ( -3.273eV) occ=1.000 -0.5261749E+00 ( -14.318eV) occ=1.000 -0.5512848E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9637176E-01 ( 2.622eV) occ=1.000 0.6554214E-01 ( 1.784eV) occ=1.000 0.4701215E-01 ( 1.279eV) occ=1.000 0.2071930E-01 ( 0.564eV) occ=1.000 -0.6276544E-01 ( -1.708eV) occ=1.000 -0.1209049E+00 ( -3.290eV) occ=1.000 -0.5250104E+00 ( -14.286eV) occ=1.000 -0.5524141E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.182> orbital energies: 0.9402772E-01 ( 2.559eV) occ=1.000 0.6728223E-01 ( 1.831eV) occ=1.000 0.5120216E-01 ( 1.393eV) occ=1.000 0.1798303E-01 ( 0.489eV) occ=1.000 -0.6741636E-01 ( -1.835eV) occ=1.000 -0.1171467E+00 ( -3.188eV) occ=1.000 -0.5266273E+00 ( -14.330eV) occ=1.000 -0.5509224E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.184> orbital energies: 0.5683843E-01 ( 1.547eV) occ=1.000 0.4503974E-01 ( 1.226eV) occ=1.000 0.4273793E-01 ( 1.163eV) occ=1.000 0.2440360E-02 ( 0.066eV) occ=1.000 -0.8845427E-01 ( -2.407eV) occ=1.000 -0.9052889E-01 ( -2.463eV) occ=1.000 -0.5314528E+00 ( -14.462eV) occ=1.000 -0.5332137E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439036305E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259334E+01 main loop : 0.148030E+01 epilogue : 0.384869E+00 total : 0.445851E+01 cputime/step: 0.302102E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181074E+00 0.369540E-02 dot products : 0.372869E+00 0.760957E-02 geodesic : 0.140105E+00 0.285928E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.250749E+00 0.511733E-02 local pseudopotentials : 0.122070E-03 0.249123E-05 non-local pseudopotentials : 0.816402E-01 0.166613E-02 hartree potentials : 0.373960E-02 0.763183E-04 ion-ion interaction : 0.540280E-02 0.110261E-03 structure factors : 0.324535E-02 0.662317E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168487E+00 0.343852E-02 queue fft : 0.827965E+00 0.168972E-01 queue fft (serial) : 0.197328E+00 0.402710E-02 queue fft (message passing): 0.614608E+00 0.125430E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:34 2012 <<< Line search: step= 0.90 grad=-2.3D-06 hess= 9.5D-06 energy= -34.390363 mode=bracket new step= 0.12 predicted energy= -34.390369 -------- Step 94 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00023895 -0.00003178 0.00087830 2 O 8.0000 0.88629028 1.54518871 1.03954775 3 O 8.0000 1.80367020 -0.05039730 3.44883473 4 H 1.0000 0.88899635 1.52756136 1.98494899 5 H 1.0000 1.79131712 -0.03860910 2.50437656 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.023 -0.044 4.487 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.558 beta= 89.464 gamma= 120.028 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:34 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.134015E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.044 -0.083 8.480 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.558 beta= 89.464 gamma= 120.028 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64285219 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11391 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:36 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439036406E+02 -0.18062E-05 0.10302E-03 20 -0.3439036849E+02 -0.56039E-07 0.18143E-06 30 -0.3439036853E+02 -0.39538E-07 0.49398E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:38 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439036853E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065778015E+01 ( -0.25822E+00/electron) hartree energy : 0.1088495699E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632888834E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374527154E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430841737E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159655881E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959098058E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2176991397E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093852684E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120710447E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675483E-01 ( 1.544eV) occ=1.000 0.4493613E-01 ( 1.223eV) occ=1.000 0.4271120E-01 ( 1.162eV) occ=1.000 0.2386112E-02 ( 0.065eV) occ=1.000 -0.8851196E-01 ( -2.409eV) occ=1.000 -0.9066823E-01 ( -2.467eV) occ=1.000 -0.5316299E+00 ( -14.466eV) occ=1.000 -0.5333401E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9615711E-01 ( 2.617eV) occ=1.000 0.6534564E-01 ( 1.778eV) occ=1.000 0.4544702E-01 ( 1.237eV) occ=1.000 0.2219836E-01 ( 0.604eV) occ=1.000 -0.6395823E-01 ( -1.740eV) occ=1.000 -0.1203264E+00 ( -3.274eV) occ=1.000 -0.5263650E+00 ( -14.323eV) occ=1.000 -0.5513772E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9465731E-01 ( 2.576eV) occ=1.000 0.6684149E-01 ( 1.819eV) occ=1.000 0.5142461E-01 ( 1.399eV) occ=1.000 0.1521330E-01 ( 0.414eV) occ=1.000 -0.6526449E-01 ( -1.776eV) occ=1.000 -0.1171053E+00 ( -3.187eV) occ=1.000 -0.5267775E+00 ( -14.334eV) occ=1.000 -0.5512340E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9395865E-01 ( 2.557eV) occ=1.000 0.6719627E-01 ( 1.829eV) occ=1.000 0.5116361E-01 ( 1.392eV) occ=1.000 0.1772992E-01 ( 0.482eV) occ=1.000 -0.6737972E-01 ( -1.834eV) occ=1.000 -0.1171895E+00 ( -3.189eV) occ=1.000 -0.5268051E+00 ( -14.335eV) occ=1.000 -0.5510556E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056638E+00 ( 2.875eV) occ=1.000 0.1047867E+00 ( 2.851eV) occ=1.000 0.8318062E-01 ( 2.263eV) occ=1.000 0.8261713E-01 ( 2.248eV) occ=1.000 -0.3905692E-01 ( -1.063eV) occ=1.000 -0.1413333E+00 ( -3.846eV) occ=1.000 -0.5295735E+00 ( -14.411eV) occ=1.000 -0.5725387E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9619470E-01 ( 2.618eV) occ=1.000 0.6537574E-01 ( 1.779eV) occ=1.000 0.4552843E-01 ( 1.239eV) occ=1.000 0.2206611E-01 ( 0.600eV) occ=1.000 -0.6390582E-01 ( -1.739eV) occ=1.000 -0.1203502E+00 ( -3.275eV) occ=1.000 -0.5263115E+00 ( -14.322eV) occ=1.000 -0.5514335E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9635583E-01 ( 2.622eV) occ=1.000 0.6544539E-01 ( 1.781eV) occ=1.000 0.4682765E-01 ( 1.274eV) occ=1.000 0.2054726E-01 ( 0.559eV) occ=1.000 -0.6281862E-01 ( -1.709eV) occ=1.000 -0.1209352E+00 ( -3.291eV) occ=1.000 -0.5252064E+00 ( -14.292eV) occ=1.000 -0.5524909E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9390059E-01 ( 2.555eV) occ=1.000 0.6719296E-01 ( 1.828eV) occ=1.000 0.5116726E-01 ( 1.392eV) occ=1.000 0.1788481E-01 ( 0.487eV) occ=1.000 -0.6753353E-01 ( -1.838eV) occ=1.000 -0.1171701E+00 ( -3.188eV) occ=1.000 -0.5268097E+00 ( -14.335eV) occ=1.000 -0.5510400E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675623E-01 ( 1.544eV) occ=1.000 0.4493110E-01 ( 1.223eV) occ=1.000 0.4271508E-01 ( 1.162eV) occ=1.000 0.2386474E-02 ( 0.065eV) occ=1.000 -0.8849043E-01 ( -2.408eV) occ=1.000 -0.9069027E-01 ( -2.468eV) occ=1.000 -0.5316222E+00 ( -14.466eV) occ=1.000 -0.5333476E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439036853E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 0.00018) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00005 -0.00021 ) 2 O ( 0.00009 -0.00026 0.00005 ) 3 O ( -0.00016 0.00018 0.00034 ) 4 H ( 0.00007 0.00002 -0.00050 ) 5 H ( 0.00004 0.00007 -0.00069 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.101740E-02 |F|/nion = 0.203479E-03 max|Fatom|= 0.697779E-03 ( 0.036eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00005 -0.00003 0.00004 ) ( -0.00001 -0.00004 -0.00005 ) ( 0.00006 -0.00004 0.00005 ) =================================================== |S| = 0.12662E-03 pressure = -.104E-04 au = -.307E-02 Mbar = -.307E+00 GPa = -.303E+04 atm dE/da = -0.00004 dE/db = -0.00004 dE/dc = 0.00005 dE/dalpha = 0.00022 dE/dbeta = -0.00037 dE/dgamma = 0.00016 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259139E+01 main loop : 0.419844E+01 epilogue : 0.390497E+00 total : 0.718032E+01 cputime/step: 0.856824E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.188253E+00 0.384189E-02 dot products : 0.734970E+00 0.149994E-01 geodesic : 0.139730E+00 0.285163E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.254154E+00 0.518683E-02 local pseudopotentials : 0.152874E-02 0.311988E-04 non-local pseudopotentials : 0.107206E+00 0.218788E-02 hartree potentials : 0.383472E-02 0.782597E-04 ion-ion interaction : 0.209200E-01 0.426940E-03 structure factors : 0.395772E-02 0.807698E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175803E+00 0.358781E-02 queue fft : 0.829889E+00 0.169365E-01 queue fft (serial) : 0.196430E+00 0.400877E-02 queue fft (message passing): 0.617011E+00 0.125921E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:41 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 94 -34.39036853 1.7D-07 0.00588 0.00184 0.00009 0.00030 1087.3 ok ok Limiting step in negative mode 1 eval=-4.0D-03 grad=-6.2D-04 step= 9.0D-02 Restricting overall step due to large component. alpha= 0.69 Restricting overall step due to uphill motion. alpha= 0.35 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:41 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4310 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4310 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4310 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.362576E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.392551E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.383667E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.399095E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.558952E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.416356E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.559227E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.380157E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.385810E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.045 -2.888 0.000 > a2=< 0.000 5.811 0.000 > a3=< 0.074 -0.268 8.486 > reciprocal: b1=< 1.245 0.000 -0.011 > b2=< 0.619 1.081 0.029 > b3=< 0.000 0.000 0.740 > lattice: a= 5.813 b= 5.811 c= 8.490 alpha= 91.808 beta= 88.667 gamma= 119.785 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64261577 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.621 0.360 0.191> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.360 0.195> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.360 0.198> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.181> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.189> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.360 0.172> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.360 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.621 0.360 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11369 waves 947 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4183 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:43 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438915751E+02 -0.30236E-03 0.16835E-01 20 -0.3438995728E+02 -0.10741E-04 0.39316E-04 30 -0.3438998434E+02 -0.50803E-06 0.19190E-06 40 -0.3438998559E+02 -0.80977E-07 0.10161E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:46 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438998559E+02 ( -0.68780E+01/ion) total orbital energy: -0.2065978783E+01 ( -0.25825E+00/electron) hartree energy : 0.1089165306E+02 ( 0.13615E+01/electron) exc-corr energy : -0.8630089995E+01 ( -0.10788E+01/electron) ion-ion energy : -0.2373703530E+02 ( -0.47474E+01/ion) K.S. kinetic energy : 0.2429381586E+02 ( 0.30367E+01/electron) K.S. V_l energy : -0.1160031323E+02 ( -0.14500E+01/electron) K.S. V_nl energy : -0.1950247821E+01 ( -0.24378E+00/electron) K.S. V_Hart energy : 0.2178330612E+02 ( 0.27229E+01/electron) K.S. V_xc energy : -0.1093477155E+02 ( -0.13668E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1112228106E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.621 0.360 0.191> orbital energies: 0.5694453E-01 ( 1.550eV) occ=1.000 0.4701490E-01 ( 1.279eV) occ=1.000 0.4006334E-01 ( 1.090eV) occ=1.000 0.1730228E-02 ( 0.047eV) occ=1.000 -0.8847624E-01 ( -2.408eV) occ=1.000 -0.9045401E-01 ( -2.461eV) occ=1.000 -0.5301351E+00 ( -14.426eV) occ=1.000 -0.5338643E+00 ( -14.527eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.360 0.195> orbital energies: 0.9727607E-01 ( 2.647eV) occ=1.000 0.6479728E-01 ( 1.763eV) occ=1.000 0.4477218E-01 ( 1.218eV) occ=1.000 0.2046617E-01 ( 0.557eV) occ=1.000 -0.6314828E-01 ( -1.718eV) occ=1.000 -0.1200162E+00 ( -3.266eV) occ=1.000 -0.5267343E+00 ( -14.333eV) occ=1.000 -0.5502607E+00 ( -14.973eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.360 0.198> orbital energies: 0.9343295E-01 ( 2.542eV) occ=1.000 0.6451536E-01 ( 1.756eV) occ=1.000 0.5201596E-01 ( 1.415eV) occ=1.000 0.1515172E-01 ( 0.412eV) occ=1.000 -0.6469310E-01 ( -1.760eV) occ=1.000 -0.1164565E+00 ( -3.169eV) occ=1.000 -0.5269433E+00 ( -14.339eV) occ=1.000 -0.5500435E+00 ( -14.968eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.181> orbital energies: 0.9466438E-01 ( 2.576eV) occ=1.000 0.6654960E-01 ( 1.811eV) occ=1.000 0.5087027E-01 ( 1.384eV) occ=1.000 0.1707624E-01 ( 0.465eV) occ=1.000 -0.6712740E-01 ( -1.827eV) occ=1.000 -0.1171347E+00 ( -3.187eV) occ=1.000 -0.5262867E+00 ( -14.321eV) occ=1.000 -0.5507557E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1065788E+00 ( 2.900eV) occ=1.000 0.1042098E+00 ( 2.836eV) occ=1.000 0.8232966E-01 ( 2.240eV) occ=1.000 0.8074380E-01 ( 2.197eV) occ=1.000 -0.3833855E-01 ( -1.043eV) occ=1.000 -0.1412126E+00 ( -3.843eV) occ=1.000 -0.5293200E+00 ( -14.404eV) occ=1.000 -0.5719298E+00 ( -15.563eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.189> orbital energies: 0.9686932E-01 ( 2.636eV) occ=1.000 0.6475702E-01 ( 1.762eV) occ=1.000 0.4555326E-01 ( 1.240eV) occ=1.000 0.2061401E-01 ( 0.561eV) occ=1.000 -0.6294979E-01 ( -1.713eV) occ=1.000 -0.1205113E+00 ( -3.279eV) occ=1.000 -0.5259689E+00 ( -14.312eV) occ=1.000 -0.5509819E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.360 0.172> orbital energies: 0.9460702E-01 ( 2.574eV) occ=1.000 0.6353414E-01 ( 1.729eV) occ=1.000 0.4865323E-01 ( 1.324eV) occ=1.000 0.2113968E-01 ( 0.575eV) occ=1.000 -0.6364915E-01 ( -1.732eV) occ=1.000 -0.1207073E+00 ( -3.285eV) occ=1.000 -0.5240403E+00 ( -14.260eV) occ=1.000 -0.5524088E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.360 -0.176> orbital energies: 0.9468077E-01 ( 2.576eV) occ=1.000 0.6691946E-01 ( 1.821eV) occ=1.000 0.5080145E-01 ( 1.382eV) occ=1.000 0.1773665E-01 ( 0.483eV) occ=1.000 -0.6771289E-01 ( -1.843eV) occ=1.000 -0.1176025E+00 ( -3.200eV) occ=1.000 -0.5259539E+00 ( -14.312eV) occ=1.000 -0.5509467E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.621 0.360 -0.179> orbital energies: 0.5697319E-01 ( 1.550eV) occ=1.000 0.4694718E-01 ( 1.278eV) occ=1.000 0.4009155E-01 ( 1.091eV) occ=1.000 0.1716505E-02 ( 0.047eV) occ=1.000 -0.8858693E-01 ( -2.411eV) occ=1.000 -0.9035207E-01 ( -2.459eV) occ=1.000 -0.5300696E+00 ( -14.424eV) occ=1.000 -0.5339290E+00 ( -14.529eV) occ=1.000 Total BAND energy : -0.3438998559E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259562E+01 main loop : 0.257271E+01 epilogue : 0.385656E+00 total : 0.555399E+01 cputime/step: 0.321589E-01 ( 80 evalulations, 36 linesearches) Time spent doing total step FFTs : 0.289872E+00 0.362340E-02 dot products : 0.763594E+00 0.954492E-02 geodesic : 0.391445E+00 0.489306E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.408899E+00 0.511124E-02 local pseudopotentials : 0.123024E-03 0.153780E-05 non-local pseudopotentials : 0.132140E+00 0.165175E-02 hartree potentials : 0.613904E-02 0.767380E-04 ion-ion interaction : 0.721693E-02 0.902116E-04 structure factors : 0.514697E-02 0.643372E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.272129E+00 0.340161E-02 queue fft : 0.135344E+01 0.169180E-01 queue fft (serial) : 0.319965E+00 0.399957E-02 queue fft (message passing): 0.100568E+01 0.125710E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:46 2012 <<< Line search: step= 0.35 grad=-6.2D-05 hess= 3.4D-03 energy= -34.389986 mode=bracket new step= 0.01 predicted energy= -34.390369 -------- Step 95 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00021136 -0.00002673 0.00090176 2 O 8.0000 0.88641134 1.54451730 1.03873460 3 O 8.0000 1.80381901 -0.05225657 3.44850801 4 H 1.0000 0.88940929 1.52649636 1.98438570 5 H 1.0000 1.79151614 -0.03959951 2.50408213 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.540 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.024 -0.046 4.487 > a= 3.078 b= 3.078 c= 4.488 alpha= 90.591 beta= 89.443 gamma= 120.022 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:46 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.398293E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.460988E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.399860E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.388681E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.686449E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.446490E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.445238E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.404638E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.478058E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.045 -0.087 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.481 alpha= 90.591 beta= 89.443 gamma= 120.022 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64284202 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:49 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438955890E+02 -0.28491E-03 0.15978E-01 20 -0.3439031450E+02 -0.10080E-04 0.35548E-04 30 -0.3439033957E+02 -0.45637E-06 0.17080E-06 40 -0.3439034068E+02 -0.70811E-07 0.87267E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:52 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034068E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065840273E+01 ( -0.25823E+00/electron) hartree energy : 0.1088507666E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632799438E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374503202E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430789609E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159657514E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958789166E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2177015332E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093840770E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120466650E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674716E-01 ( 1.544eV) occ=1.000 0.4494955E-01 ( 1.223eV) occ=1.000 0.4267679E-01 ( 1.161eV) occ=1.000 0.2370619E-02 ( 0.065eV) occ=1.000 -0.8852984E-01 ( -2.409eV) occ=1.000 -0.9065303E-01 ( -2.467eV) occ=1.000 -0.5316197E+00 ( -14.466eV) occ=1.000 -0.5333338E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9617663E-01 ( 2.617eV) occ=1.000 0.6533812E-01 ( 1.778eV) occ=1.000 0.4541777E-01 ( 1.236eV) occ=1.000 0.2215532E-01 ( 0.603eV) occ=1.000 -0.6393839E-01 ( -1.740eV) occ=1.000 -0.1203236E+00 ( -3.274eV) occ=1.000 -0.5263830E+00 ( -14.324eV) occ=1.000 -0.5513484E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9461628E-01 ( 2.575eV) occ=1.000 0.6680968E-01 ( 1.818eV) occ=1.000 0.5142292E-01 ( 1.399eV) occ=1.000 0.1521495E-01 ( 0.414eV) occ=1.000 -0.6524833E-01 ( -1.776eV) occ=1.000 -0.1170899E+00 ( -3.186eV) occ=1.000 -0.5267889E+00 ( -14.335eV) occ=1.000 -0.5512035E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396000E-01 ( 2.557eV) occ=1.000 0.6718612E-01 ( 1.828eV) occ=1.000 0.5114616E-01 ( 1.392eV) occ=1.000 0.1770837E-01 ( 0.482eV) occ=1.000 -0.6738674E-01 ( -1.834eV) occ=1.000 -0.1171931E+00 ( -3.189eV) occ=1.000 -0.5267999E+00 ( -14.335eV) occ=1.000 -0.5510490E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056087E+00 ( 2.874eV) occ=1.000 0.1048160E+00 ( 2.852eV) occ=1.000 0.8316696E-01 ( 2.263eV) occ=1.000 0.8257651E-01 ( 2.247eV) occ=1.000 -0.3904113E-01 ( -1.062eV) occ=1.000 -0.1413350E+00 ( -3.846eV) occ=1.000 -0.5295741E+00 ( -14.411eV) occ=1.000 -0.5725241E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9620139E-01 ( 2.618eV) occ=1.000 0.6536683E-01 ( 1.779eV) occ=1.000 0.4551806E-01 ( 1.239eV) occ=1.000 0.2203380E-01 ( 0.600eV) occ=1.000 -0.6388248E-01 ( -1.738eV) occ=1.000 -0.1203573E+00 ( -3.275eV) occ=1.000 -0.5263101E+00 ( -14.322eV) occ=1.000 -0.5514225E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9630609E-01 ( 2.621eV) occ=1.000 0.6540519E-01 ( 1.780eV) occ=1.000 0.4686919E-01 ( 1.275eV) occ=1.000 0.2056736E-01 ( 0.560eV) occ=1.000 -0.6284180E-01 ( -1.710eV) occ=1.000 -0.1209305E+00 ( -3.291eV) occ=1.000 -0.5251827E+00 ( -14.291eV) occ=1.000 -0.5524900E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9390518E-01 ( 2.555eV) occ=1.000 0.6718823E-01 ( 1.828eV) occ=1.000 0.5114467E-01 ( 1.392eV) occ=1.000 0.1788789E-01 ( 0.487eV) occ=1.000 -0.6754309E-01 ( -1.838eV) occ=1.000 -0.1171838E+00 ( -3.189eV) occ=1.000 -0.5267958E+00 ( -14.335eV) occ=1.000 -0.5510379E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674618E-01 ( 1.544eV) occ=1.000 0.4494136E-01 ( 1.223eV) occ=1.000 0.4268289E-01 ( 1.161eV) occ=1.000 0.2370605E-02 ( 0.065eV) occ=1.000 -0.8851660E-01 ( -2.409eV) occ=1.000 -0.9066907E-01 ( -2.467eV) occ=1.000 -0.5316161E+00 ( -14.466eV) occ=1.000 -0.5333375E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034068E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00003 0.00024) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00005 -0.00045 ) 2 O ( 0.00007 -0.00020 0.00041 ) 3 O ( -0.00015 0.00012 0.00035 ) 4 H ( 0.00007 0.00006 -0.00073 ) 5 H ( 0.00007 0.00005 -0.00074 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.129625E-02 |F|/nion = 0.259249E-03 max|Fatom|= 0.748195E-03 ( 0.038eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00004 -0.00001 0.00004 ) ( 0.00001 -0.00004 -0.00007 ) ( 0.00007 -0.00007 0.00008 ) =================================================== |S| = 0.16192E-03 pressure = 0.130E-05 au = 0.382E-03 Mbar = 0.382E-01 GPa = 0.377E+03 atm dE/da = -0.00004 dE/db = -0.00004 dE/dc = 0.00008 dE/dalpha = 0.00038 dE/dbeta = -0.00042 dE/dgamma = 0.00004 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258484E+01 main loop : 0.530113E+01 epilogue : 0.390781E+00 total : 0.827675E+01 cputime/step: 0.662641E-01 ( 80 evalulations, 36 linesearches) Time spent doing total step FFTs : 0.302520E+00 0.378150E-02 dot products : 0.115225E+01 0.144031E-01 geodesic : 0.395366E+00 0.494208E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.413385E+00 0.516732E-02 local pseudopotentials : 0.222468E-02 0.278085E-04 non-local pseudopotentials : 0.158154E+00 0.197693E-02 hartree potentials : 0.619864E-02 0.774831E-04 ion-ion interaction : 0.229883E-01 0.287354E-03 structure factors : 0.579808E-02 0.724760E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.279819E+00 0.349773E-02 queue fft : 0.135631E+01 0.169539E-01 queue fft (serial) : 0.320142E+00 0.400178E-02 queue fft (message passing): 0.100882E+01 0.126102E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:55 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 95 -34.39034068 2.8D-05 0.00631 0.00237 0.00018 0.00058 1101.2 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:55 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.046 -0.083 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.560 beta= 89.451 gamma= 120.028 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64283440 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:23:57 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034245E+02 -0.90045E-07 0.34355E-05 20 -0.3439034252E+02 -0.71314E-07 0.10375E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:23:58 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034252E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065686228E+01 ( -0.25821E+00/electron) hartree energy : 0.1088491720E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632831010E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374535508E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430800137E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159645557E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958789566E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2176983440E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093844700E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120560135E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5675365E-01 ( 1.544eV) occ=1.000 0.4494330E-01 ( 1.223eV) occ=1.000 0.4270253E-01 ( 1.162eV) occ=1.000 0.2377594E-02 ( 0.065eV) occ=1.000 -0.8851022E-01 ( -2.409eV) occ=1.000 -0.9065182E-01 ( -2.467eV) occ=1.000 -0.5316272E+00 ( -14.466eV) occ=1.000 -0.5333057E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9615191E-01 ( 2.616eV) occ=1.000 0.6533265E-01 ( 1.778eV) occ=1.000 0.4545565E-01 ( 1.237eV) occ=1.000 0.2219562E-01 ( 0.604eV) occ=1.000 -0.6393524E-01 ( -1.740eV) occ=1.000 -0.1203267E+00 ( -3.274eV) occ=1.000 -0.5263486E+00 ( -14.323eV) occ=1.000 -0.5513582E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9465218E-01 ( 2.576eV) occ=1.000 0.6684871E-01 ( 1.819eV) occ=1.000 0.5141823E-01 ( 1.399eV) occ=1.000 0.1522114E-01 ( 0.414eV) occ=1.000 -0.6523233E-01 ( -1.775eV) occ=1.000 -0.1171057E+00 ( -3.187eV) occ=1.000 -0.5267723E+00 ( -14.334eV) occ=1.000 -0.5512039E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396922E-01 ( 2.557eV) occ=1.000 0.6719310E-01 ( 1.828eV) occ=1.000 0.5115576E-01 ( 1.392eV) occ=1.000 0.1772332E-01 ( 0.482eV) occ=1.000 -0.6738088E-01 ( -1.834eV) occ=1.000 -0.1171865E+00 ( -3.189eV) occ=1.000 -0.5267853E+00 ( -14.335eV) occ=1.000 -0.5510410E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056524E+00 ( 2.875eV) occ=1.000 0.1047976E+00 ( 2.852eV) occ=1.000 0.8316256E-01 ( 2.263eV) occ=1.000 0.8260061E-01 ( 2.248eV) occ=1.000 -0.3902455E-01 ( -1.062eV) occ=1.000 -0.1413299E+00 ( -3.846eV) occ=1.000 -0.5295663E+00 ( -14.410eV) occ=1.000 -0.5725160E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9621437E-01 ( 2.618eV) occ=1.000 0.6536985E-01 ( 1.779eV) occ=1.000 0.4551912E-01 ( 1.239eV) occ=1.000 0.2203685E-01 ( 0.600eV) occ=1.000 -0.6386046E-01 ( -1.738eV) occ=1.000 -0.1203477E+00 ( -3.275eV) occ=1.000 -0.5263069E+00 ( -14.322eV) occ=1.000 -0.5514049E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9634639E-01 ( 2.622eV) occ=1.000 0.6543535E-01 ( 1.781eV) occ=1.000 0.4686502E-01 ( 1.275eV) occ=1.000 0.2054394E-01 ( 0.559eV) occ=1.000 -0.6282897E-01 ( -1.710eV) occ=1.000 -0.1209166E+00 ( -3.290eV) occ=1.000 -0.5251924E+00 ( -14.291eV) occ=1.000 -0.5524689E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389413E-01 ( 2.555eV) occ=1.000 0.6717147E-01 ( 1.828eV) occ=1.000 0.5116516E-01 ( 1.392eV) occ=1.000 0.1789708E-01 ( 0.487eV) occ=1.000 -0.6752677E-01 ( -1.838eV) occ=1.000 -0.1171546E+00 ( -3.188eV) occ=1.000 -0.5268010E+00 ( -14.335eV) occ=1.000 -0.5510147E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675617E-01 ( 1.544eV) occ=1.000 0.4495969E-01 ( 1.223eV) occ=1.000 0.4268482E-01 ( 1.162eV) occ=1.000 0.2376709E-02 ( 0.065eV) occ=1.000 -0.8849420E-01 ( -2.408eV) occ=1.000 -0.9067284E-01 ( -2.467eV) occ=1.000 -0.5316102E+00 ( -14.466eV) occ=1.000 -0.5333226E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034252E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261432E+01 main loop : 0.815977E+00 epilogue : 0.390434E+00 total : 0.382073E+01 cputime/step: 0.302214E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.100279E+00 0.371404E-02 dot products : 0.272373E+00 0.100879E-01 geodesic : 0.722070E-01 0.267433E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138553E+00 0.513158E-02 local pseudopotentials : 0.122070E-03 0.452112E-05 non-local pseudopotentials : 0.459266E-01 0.170098E-02 hartree potentials : 0.205064E-02 0.759496E-04 ion-ion interaction : 0.361896E-02 0.134035E-03 structure factors : 0.277018E-02 0.102599E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.948285E-01 0.351217E-02 queue fft : 0.457386E+00 0.169402E-01 queue fft (serial) : 0.108450E+00 0.401668E-02 queue fft (message passing): 0.339678E+00 0.125807E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:23:58 2012 <<< Line search: step= 0.25 grad=-3.3D-06 hess=-1.6D-05 energy= -34.390343 mode=negative new step= 0.50 predicted energy= -34.390346 -------- Step 96 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00018046 -0.00002960 0.00074481 2 O 8.0000 0.88646736 1.54536499 1.03795251 3 O 8.0000 1.80459973 -0.04905902 3.44790777 4 H 1.0000 0.89014831 1.52849309 1.98362567 5 H 1.0000 1.79206620 -0.03699028 2.50344966 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.025 -0.041 4.487 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.529 beta= 89.459 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:23:58 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.110751E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.912 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.047 -0.078 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.529 beta= 89.459 gamma= 120.034 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64282698 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:01 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034233E+02 -0.12223E-06 0.34115E-05 20 -0.3439034243E+02 -0.94486E-07 0.14739E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034243E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065529886E+01 ( -0.25819E+00/electron) hartree energy : 0.1088475674E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632863028E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374567968E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430809929E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159632298E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1958777995E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2176951348E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093848690E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120644757E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5676027E-01 ( 1.545eV) occ=1.000 0.4493885E-01 ( 1.223eV) occ=1.000 0.4272617E-01 ( 1.163eV) occ=1.000 0.2384305E-02 ( 0.065eV) occ=1.000 -0.8849027E-01 ( -2.408eV) occ=1.000 -0.9065108E-01 ( -2.467eV) occ=1.000 -0.5316332E+00 ( -14.467eV) occ=1.000 -0.5332781E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9612729E-01 ( 2.616eV) occ=1.000 0.6532693E-01 ( 1.778eV) occ=1.000 0.4549332E-01 ( 1.238eV) occ=1.000 0.2223574E-01 ( 0.605eV) occ=1.000 -0.6393172E-01 ( -1.740eV) occ=1.000 -0.1203301E+00 ( -3.274eV) occ=1.000 -0.5263137E+00 ( -14.322eV) occ=1.000 -0.5513675E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468732E-01 ( 2.577eV) occ=1.000 0.6688552E-01 ( 1.820eV) occ=1.000 0.5141322E-01 ( 1.399eV) occ=1.000 0.1522695E-01 ( 0.414eV) occ=1.000 -0.6521600E-01 ( -1.775eV) occ=1.000 -0.1171246E+00 ( -3.187eV) occ=1.000 -0.5267552E+00 ( -14.334eV) occ=1.000 -0.5512041E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9397871E-01 ( 2.557eV) occ=1.000 0.6719988E-01 ( 1.829eV) occ=1.000 0.5116516E-01 ( 1.392eV) occ=1.000 0.1773792E-01 ( 0.483eV) occ=1.000 -0.6737498E-01 ( -1.833eV) occ=1.000 -0.1171801E+00 ( -3.189eV) occ=1.000 -0.5267701E+00 ( -14.334eV) occ=1.000 -0.5510325E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056968E+00 ( 2.876eV) occ=1.000 0.1047789E+00 ( 2.851eV) occ=1.000 0.8315807E-01 ( 2.263eV) occ=1.000 0.8262386E-01 ( 2.248eV) occ=1.000 -0.3900778E-01 ( -1.061eV) occ=1.000 -0.1413247E+00 ( -3.846eV) occ=1.000 -0.5295581E+00 ( -14.410eV) occ=1.000 -0.5725075E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9622754E-01 ( 2.619eV) occ=1.000 0.6537266E-01 ( 1.779eV) occ=1.000 0.4552012E-01 ( 1.239eV) occ=1.000 0.2203941E-01 ( 0.600eV) occ=1.000 -0.6383843E-01 ( -1.737eV) occ=1.000 -0.1203382E+00 ( -3.275eV) occ=1.000 -0.5263032E+00 ( -14.322eV) occ=1.000 -0.5513869E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9639217E-01 ( 2.623eV) occ=1.000 0.6546543E-01 ( 1.781eV) occ=1.000 0.4686172E-01 ( 1.275eV) occ=1.000 0.2052014E-01 ( 0.558eV) occ=1.000 -0.6281551E-01 ( -1.709eV) occ=1.000 -0.1209024E+00 ( -3.290eV) occ=1.000 -0.5252016E+00 ( -14.292eV) occ=1.000 -0.5524472E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388327E-01 ( 2.555eV) occ=1.000 0.6715518E-01 ( 1.827eV) occ=1.000 0.5118719E-01 ( 1.393eV) occ=1.000 0.1790639E-01 ( 0.487eV) occ=1.000 -0.6751104E-01 ( -1.837eV) occ=1.000 -0.1171223E+00 ( -3.187eV) occ=1.000 -0.5268055E+00 ( -14.335eV) occ=1.000 -0.5509910E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5676632E-01 ( 1.545eV) occ=1.000 0.4497978E-01 ( 1.224eV) occ=1.000 0.4268464E-01 ( 1.162eV) occ=1.000 0.2382561E-02 ( 0.065eV) occ=1.000 -0.8847134E-01 ( -2.407eV) occ=1.000 -0.9067724E-01 ( -2.467eV) occ=1.000 -0.5316024E+00 ( -14.466eV) occ=1.000 -0.5333086E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439034243E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 -0.00002 0.00022) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00003 -0.00053 ) 2 O ( 0.00006 -0.00025 0.00047 ) 3 O ( -0.00009 0.00020 0.00040 ) 4 H ( 0.00003 0.00000 -0.00064 ) 5 H ( 0.00007 0.00009 -0.00062 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.125828E-02 |F|/nion = 0.251656E-03 max|Fatom|= 0.641681E-03 ( 0.033eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00008 -0.00004 0.00007 ) ( 0.00000 -0.00005 0.00001 ) ( 0.00012 0.00007 0.00007 ) =================================================== |S| = 0.19976E-03 pressure = -.190E-04 au = -.560E-02 Mbar = -.560E+00 GPa = -.553E+04 atm dE/da = -0.00007 dE/db = -0.00005 dE/dc = 0.00007 dE/dalpha = -0.00043 dE/dbeta = -0.00070 dE/dgamma = 0.00021 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.265349E+01 main loop : 0.352432E+01 epilogue : 0.393418E+00 total : 0.657123E+01 cputime/step: 0.130531E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108361E+00 0.401336E-02 dot products : 0.654119E+00 0.242266E-01 geodesic : 0.717912E-01 0.265893E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142911E+00 0.529299E-02 local pseudopotentials : 0.150108E-02 0.555957E-04 non-local pseudopotentials : 0.707388E-01 0.261996E-02 hartree potentials : 0.210714E-02 0.780423E-04 ion-ion interaction : 0.190918E-01 0.707105E-03 structure factors : 0.261972E-02 0.970265E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.102288E+00 0.378844E-02 queue fft : 0.457441E+00 0.169423E-01 queue fft (serial) : 0.108081E+00 0.400299E-02 queue fft (message passing): 0.340101E+00 0.125963E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:05 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 96 -34.39034243 -1.7D-06 0.00543 0.00230 0.00027 0.00108 1111.6 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4308 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.122753E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.155712E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.144144E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.126110E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.032 -0.110 8.480 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.625 1.080 0.012 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.481 alpha= 90.743 beta= 89.440 gamma= 120.056 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64275564 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.188> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.189> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.191> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.181> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439032381E+02 -0.40656E-05 0.17817E-03 20 -0.3439033421E+02 -0.14526E-06 0.42867E-06 30 -0.3439033439E+02 -0.74208E-07 0.41346E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:09 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033439E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064519011E+01 ( -0.25806E+00/electron) hartree energy : 0.1088376795E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8632789892E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374763722E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2430742474E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159545633E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1958117816E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2176753590E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093837968E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120817183E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.188> orbital energies: 0.5683188E-01 ( 1.546eV) occ=1.000 0.4519577E-01 ( 1.230eV) occ=1.000 0.4254150E-01 ( 1.158eV) occ=1.000 0.2395271E-02 ( 0.065eV) occ=1.000 -0.8839678E-01 ( -2.405eV) occ=1.000 -0.9062049E-01 ( -2.466eV) occ=1.000 -0.5313682E+00 ( -14.459eV) occ=1.000 -0.5333142E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.189> orbital energies: 0.9637550E-01 ( 2.623eV) occ=1.000 0.6534974E-01 ( 1.778eV) occ=1.000 0.4535655E-01 ( 1.234eV) occ=1.000 0.2202831E-01 ( 0.599eV) occ=1.000 -0.6374592E-01 ( -1.735eV) occ=1.000 -0.1201756E+00 ( -3.270eV) occ=1.000 -0.5263880E+00 ( -14.324eV) occ=1.000 -0.5510882E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.191> orbital energies: 0.9470792E-01 ( 2.577eV) occ=1.000 0.6689274E-01 ( 1.820eV) occ=1.000 0.5151061E-01 ( 1.402eV) occ=1.000 0.1522640E-01 ( 0.414eV) occ=1.000 -0.6508042E-01 ( -1.771eV) occ=1.000 -0.1170441E+00 ( -3.185eV) occ=1.000 -0.5267217E+00 ( -14.333eV) occ=1.000 -0.5510587E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9397507E-01 ( 2.557eV) occ=1.000 0.6712620E-01 ( 1.827eV) occ=1.000 0.5124149E-01 ( 1.394eV) occ=1.000 0.1777152E-01 ( 0.484eV) occ=1.000 -0.6730495E-01 ( -1.831eV) occ=1.000 -0.1170192E+00 ( -3.184eV) occ=1.000 -0.5267145E+00 ( -14.333eV) occ=1.000 -0.5508828E+00 ( -14.990eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056711E+00 ( 2.875eV) occ=1.000 0.1049368E+00 ( 2.855eV) occ=1.000 0.8316291E-01 ( 2.263eV) occ=1.000 0.8262261E-01 ( 2.248eV) occ=1.000 -0.3887065E-01 ( -1.058eV) occ=1.000 -0.1412758E+00 ( -3.844eV) occ=1.000 -0.5294712E+00 ( -14.408eV) occ=1.000 -0.5724072E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617745E-01 ( 2.617eV) occ=1.000 0.6534372E-01 ( 1.778eV) occ=1.000 0.4564949E-01 ( 1.242eV) occ=1.000 0.2216034E-01 ( 0.603eV) occ=1.000 -0.6372955E-01 ( -1.734eV) occ=1.000 -0.1203504E+00 ( -3.275eV) occ=1.000 -0.5261060E+00 ( -14.316eV) occ=1.000 -0.5513543E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.180> orbital energies: 0.9636555E-01 ( 2.622eV) occ=1.000 0.6551349E-01 ( 1.783eV) occ=1.000 0.4707578E-01 ( 1.281eV) occ=1.000 0.2062510E-01 ( 0.561eV) occ=1.000 -0.6284369E-01 ( -1.710eV) occ=1.000 -0.1208780E+00 ( -3.289eV) occ=1.000 -0.5250162E+00 ( -14.287eV) occ=1.000 -0.5524279E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.181> orbital energies: 0.9403054E-01 ( 2.559eV) occ=1.000 0.6725996E-01 ( 1.830eV) occ=1.000 0.5115574E-01 ( 1.392eV) occ=1.000 0.1800072E-01 ( 0.490eV) occ=1.000 -0.6746709E-01 ( -1.836eV) occ=1.000 -0.1171999E+00 ( -3.189eV) occ=1.000 -0.5265805E+00 ( -14.329eV) occ=1.000 -0.5509610E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.183> orbital energies: 0.5681085E-01 ( 1.546eV) occ=1.000 0.4507967E-01 ( 1.227eV) occ=1.000 0.4265095E-01 ( 1.161eV) occ=1.000 0.2399620E-02 ( 0.065eV) occ=1.000 -0.8846873E-01 ( -2.407eV) occ=1.000 -0.9053864E-01 ( -2.464eV) occ=1.000 -0.5314417E+00 ( -14.461eV) occ=1.000 -0.5332423E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439033439E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260350E+01 main loop : 0.154445E+01 epilogue : 0.386528E+00 total : 0.453448E+01 cputime/step: 0.302833E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.188364E+00 0.369341E-02 dot products : 0.374050E+00 0.733430E-02 geodesic : 0.143329E+00 0.281037E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.262447E+00 0.514602E-02 local pseudopotentials : 0.123024E-03 0.241224E-05 non-local pseudopotentials : 0.845895E-01 0.165862E-02 hartree potentials : 0.390577E-02 0.765838E-04 ion-ion interaction : 0.563526E-02 0.110495E-03 structure factors : 0.339340E-02 0.665373E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.174916E+00 0.342973E-02 queue fft : 0.864976E+00 0.169603E-01 queue fft (serial) : 0.203938E+00 0.399879E-02 queue fft (message passing): 0.643618E+00 0.126200E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:10 2012 <<< Line search: step= 0.70 grad=-5.5D-06 hess= 2.4D-05 energy= -34.390334 mode=bracket new step= 0.11 predicted energy= -34.390343 -------- Step 97 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00016254 -0.00002797 0.00064901 2 O 8.0000 0.88606841 1.54461622 1.03747480 3 O 8.0000 1.80344218 -0.05134884 3.44764769 4 H 1.0000 0.88967911 1.52725478 1.98319396 5 H 1.0000 1.79124137 -0.03843118 2.50313173 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.024 -0.044 4.487 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.563 beta= 89.456 gamma= 120.038 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:10 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.133744E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.140314E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.124549E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.912 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.045 -0.083 8.480 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.563 beta= 89.456 gamma= 120.038 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64281471 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:12 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033543E+02 -0.27612E-05 0.12538E-03 20 -0.3439034215E+02 -0.87601E-07 0.25817E-06 30 -0.3439034221E+02 -0.61939E-07 0.80269E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034221E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065363375E+01 ( -0.25817E+00/electron) hartree energy : 0.1088460687E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632851284E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374599084E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430799303E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159616967E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1958678758E+01 ( -0.24483E+00/electron) K.S. V_Hart energy : 0.2176921375E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093847017E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120662182E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5677116E-01 ( 1.545eV) occ=1.000 0.4497611E-01 ( 1.224eV) occ=1.000 0.4270059E-01 ( 1.162eV) occ=1.000 0.2386383E-02 ( 0.065eV) occ=1.000 -0.8847669E-01 ( -2.408eV) occ=1.000 -0.9064452E-01 ( -2.467eV) occ=1.000 -0.5315954E+00 ( -14.466eV) occ=1.000 -0.5332772E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9616714E-01 ( 2.617eV) occ=1.000 0.6533166E-01 ( 1.778eV) occ=1.000 0.4546990E-01 ( 1.237eV) occ=1.000 0.2220265E-01 ( 0.604eV) occ=1.000 -0.6390106E-01 ( -1.739eV) occ=1.000 -0.1203056E+00 ( -3.274eV) occ=1.000 -0.5263254E+00 ( -14.322eV) occ=1.000 -0.5513212E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468988E-01 ( 2.577eV) occ=1.000 0.6688802E-01 ( 1.820eV) occ=1.000 0.5143007E-01 ( 1.399eV) occ=1.000 0.1522807E-01 ( 0.414eV) occ=1.000 -0.6519311E-01 ( -1.774eV) occ=1.000 -0.1171097E+00 ( -3.187eV) occ=1.000 -0.5267495E+00 ( -14.334eV) occ=1.000 -0.5511790E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9397775E-01 ( 2.557eV) occ=1.000 0.6718891E-01 ( 1.828eV) occ=1.000 0.5117703E-01 ( 1.393eV) occ=1.000 0.1774341E-01 ( 0.483eV) occ=1.000 -0.6736388E-01 ( -1.833eV) occ=1.000 -0.1171541E+00 ( -3.188eV) occ=1.000 -0.5267609E+00 ( -14.334eV) occ=1.000 -0.5510070E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056866E+00 ( 2.876eV) occ=1.000 0.1048088E+00 ( 2.852eV) occ=1.000 0.8316010E-01 ( 2.263eV) occ=1.000 0.8262480E-01 ( 2.248eV) occ=1.000 -0.3898575E-01 ( -1.061eV) occ=1.000 -0.1413170E+00 ( -3.845eV) occ=1.000 -0.5295437E+00 ( -14.410eV) occ=1.000 -0.5724902E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9621923E-01 ( 2.618eV) occ=1.000 0.6536911E-01 ( 1.779eV) occ=1.000 0.4554016E-01 ( 1.239eV) occ=1.000 0.2205896E-01 ( 0.600eV) occ=1.000 -0.6382085E-01 ( -1.737eV) occ=1.000 -0.1203402E+00 ( -3.275eV) occ=1.000 -0.5262711E+00 ( -14.321eV) occ=1.000 -0.5513803E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9638575E-01 ( 2.623eV) occ=1.000 0.6547319E-01 ( 1.782eV) occ=1.000 0.4689663E-01 ( 1.276eV) occ=1.000 0.2053820E-01 ( 0.559eV) occ=1.000 -0.6282000E-01 ( -1.709eV) occ=1.000 -0.1208981E+00 ( -3.290eV) occ=1.000 -0.5251714E+00 ( -14.291eV) occ=1.000 -0.5524428E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9390651E-01 ( 2.555eV) occ=1.000 0.6717258E-01 ( 1.828eV) occ=1.000 0.5117993E-01 ( 1.393eV) occ=1.000 0.1792123E-01 ( 0.488eV) occ=1.000 -0.6750462E-01 ( -1.837eV) occ=1.000 -0.1171367E+00 ( -3.187eV) occ=1.000 -0.5267692E+00 ( -14.334eV) occ=1.000 -0.5509849E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677262E-01 ( 1.545eV) occ=1.000 0.4498919E-01 ( 1.224eV) occ=1.000 0.4268588E-01 ( 1.162eV) occ=1.000 0.2385691E-02 ( 0.065eV) occ=1.000 -0.8847276E-01 ( -2.407eV) occ=1.000 -0.9065275E-01 ( -2.467eV) occ=1.000 -0.5315833E+00 ( -14.465eV) occ=1.000 -0.5332894E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439034221E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00003 0.00015) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00003 -0.00055 ) 2 O ( 0.00010 -0.00019 0.00059 ) 3 O ( -0.00012 0.00014 0.00031 ) 4 H ( 0.00006 0.00006 -0.00068 ) 5 H ( 0.00008 0.00006 -0.00056 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.127531E-02 |F|/nion = 0.255063E-03 max|Fatom|= 0.689039E-03 ( 0.035eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00009 -0.00006 0.00005 ) ( -0.00002 -0.00007 -0.00005 ) ( 0.00008 -0.00003 0.00008 ) =================================================== |S| = 0.18679E-03 pressure = -.260E-04 au = -.766E-02 Mbar = -.766E+00 GPa = -.756E+04 atm dE/da = -0.00007 dE/db = -0.00007 dE/dc = 0.00008 dE/dalpha = 0.00015 dE/dbeta = -0.00046 dE/dgamma = 0.00034 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258720E+01 main loop : 0.415938E+01 epilogue : 0.383540E+00 total : 0.713012E+01 cputime/step: 0.866538E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.185162E+00 0.385754E-02 dot products : 0.749089E+00 0.156060E-01 geodesic : 0.138982E+00 0.289546E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.249895E+00 0.520614E-02 local pseudopotentials : 0.150132E-02 0.312775E-04 non-local pseudopotentials : 0.106439E+00 0.221747E-02 hartree potentials : 0.371337E-02 0.773619E-04 ion-ion interaction : 0.208809E-01 0.435020E-03 structure factors : 0.393770E-02 0.820354E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.172071E+00 0.358480E-02 queue fft : 0.812303E+00 0.169230E-01 queue fft (serial) : 0.192016E+00 0.400034E-02 queue fft (message passing): 0.604015E+00 0.125836E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:17 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 97 -34.39034221 2.2D-07 0.00580 0.00234 0.00014 0.00060 1123.3 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:17 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4300 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.110692E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.039 -2.909 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.045 -0.084 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.564 beta= 89.452 gamma= 119.998 volume : 248.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64299702 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:19 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033995E+02 -0.68746E-06 0.34449E-04 20 -0.3439034150E+02 -0.87760E-07 0.76247E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034150E+02 ( -0.68781E+01/ion) total orbital energy: -0.2067405200E+01 ( -0.25843E+00/electron) hartree energy : 0.1088764390E+02 ( 0.13610E+01/electron) exc-corr energy : -0.8632471182E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374080296E+02 ( -0.47482E+01/ion) K.S. kinetic energy : 0.2430651933E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159867706E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1958348896E+01 ( -0.24479E+00/electron) K.S. V_Hart energy : 0.2177528779E+02 ( 0.27219E+01/electron) K.S. V_xc energy : -0.1093798174E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1118926103E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.185> orbital energies: 0.5665603E-01 ( 1.542eV) occ=1.000 0.4491997E-01 ( 1.222eV) occ=1.000 0.4252876E-01 ( 1.157eV) occ=1.000 0.2252138E-02 ( 0.061eV) occ=1.000 -0.8859218E-01 ( -2.411eV) occ=1.000 -0.9074362E-01 ( -2.469eV) occ=1.000 -0.5317257E+00 ( -14.469eV) occ=1.000 -0.5334109E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9603591E-01 ( 2.613eV) occ=1.000 0.6519782E-01 ( 1.774eV) occ=1.000 0.4534737E-01 ( 1.234eV) occ=1.000 0.2206927E-01 ( 0.601eV) occ=1.000 -0.6399420E-01 ( -1.741eV) occ=1.000 -0.1204227E+00 ( -3.277eV) occ=1.000 -0.5264609E+00 ( -14.326eV) occ=1.000 -0.5514416E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9445665E-01 ( 2.570eV) occ=1.000 0.6659012E-01 ( 1.812eV) occ=1.000 0.5131344E-01 ( 1.396eV) occ=1.000 0.1512595E-01 ( 0.412eV) occ=1.000 -0.6523461E-01 ( -1.775eV) occ=1.000 -0.1172187E+00 ( -3.190eV) occ=1.000 -0.5268689E+00 ( -14.337eV) occ=1.000 -0.5512608E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9385350E-01 ( 2.554eV) occ=1.000 0.6705539E-01 ( 1.825eV) occ=1.000 0.5106161E-01 ( 1.389eV) occ=1.000 0.1762900E-01 ( 0.480eV) occ=1.000 -0.6752600E-01 ( -1.837eV) occ=1.000 -0.1172294E+00 ( -3.190eV) occ=1.000 -0.5268997E+00 ( -14.338eV) occ=1.000 -0.5511260E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054619E+00 ( 2.870eV) occ=1.000 0.1046694E+00 ( 2.848eV) occ=1.000 0.8300943E-01 ( 2.259eV) occ=1.000 0.8237490E-01 ( 2.242eV) occ=1.000 -0.3910287E-01 ( -1.064eV) occ=1.000 -0.1413807E+00 ( -3.847eV) occ=1.000 -0.5296626E+00 ( -14.413eV) occ=1.000 -0.5725644E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9609454E-01 ( 2.615eV) occ=1.000 0.6523873E-01 ( 1.775eV) occ=1.000 0.4540397E-01 ( 1.236eV) occ=1.000 0.2192774E-01 ( 0.597eV) occ=1.000 -0.6389756E-01 ( -1.739eV) occ=1.000 -0.1204669E+00 ( -3.278eV) occ=1.000 -0.5264093E+00 ( -14.324eV) occ=1.000 -0.5514997E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9614635E-01 ( 2.616eV) occ=1.000 0.6518297E-01 ( 1.774eV) occ=1.000 0.4682944E-01 ( 1.274eV) occ=1.000 0.2042059E-01 ( 0.556eV) occ=1.000 -0.6299063E-01 ( -1.714eV) occ=1.000 -0.1209100E+00 ( -3.290eV) occ=1.000 -0.5253008E+00 ( -14.294eV) occ=1.000 -0.5525171E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9377778E-01 ( 2.552eV) occ=1.000 0.6703434E-01 ( 1.824eV) occ=1.000 0.5106354E-01 ( 1.390eV) occ=1.000 0.1780421E-01 ( 0.484eV) occ=1.000 -0.6765031E-01 ( -1.841eV) occ=1.000 -0.1172161E+00 ( -3.190eV) occ=1.000 -0.5269096E+00 ( -14.338eV) occ=1.000 -0.5511010E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.185> orbital energies: 0.5665827E-01 ( 1.542eV) occ=1.000 0.4494275E-01 ( 1.223eV) occ=1.000 0.4250434E-01 ( 1.157eV) occ=1.000 0.2251161E-02 ( 0.061eV) occ=1.000 -0.8860548E-01 ( -2.411eV) occ=1.000 -0.9073503E-01 ( -2.469eV) occ=1.000 -0.5317116E+00 ( -14.469eV) occ=1.000 -0.5334251E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439034150E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260087E+01 main loop : 0.109654E+01 epilogue : 0.387100E+00 total : 0.408451E+01 cputime/step: 0.304596E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.134065E+00 0.372404E-02 dot products : 0.326198E+00 0.906104E-02 geodesic : 0.106315E+00 0.295320E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.188397E+00 0.523325E-02 local pseudopotentials : 0.125170E-03 0.347694E-05 non-local pseudopotentials : 0.594325E-01 0.165090E-02 hartree potentials : 0.277305E-02 0.770291E-04 ion-ion interaction : 0.359201E-02 0.997782E-04 structure factors : 0.251245E-02 0.697902E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.124667E+00 0.346298E-02 queue fft : 0.608151E+00 0.168931E-01 queue fft (serial) : 0.144534E+00 0.401483E-02 queue fft (message passing): 0.451521E+00 0.125422E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:21 2012 <<< Line search: step= 0.50 grad=-3.5D-06 hess= 9.9D-06 energy= -34.390342 mode=bracket new step= 0.18 predicted energy= -34.390343 -------- Step 98 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00014543 -0.00002647 0.00049376 2 O 8.0000 0.88613604 1.54479595 1.03698706 3 O 8.0000 1.80376953 -0.05103918 3.44731985 4 H 1.0000 0.89001820 1.52750662 1.98268467 5 H 1.0000 1.79157464 -0.03780903 2.50271997 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.078 0.000 > a3=< 0.024 -0.044 4.487 > a= 3.079 b= 3.078 c= 4.488 alpha= 90.564 beta= 89.454 gamma= 120.023 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:21 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.124965E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.911 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.045 -0.083 8.480 > reciprocal: b1=< 1.247 0.000 -0.007 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.564 beta= 89.454 gamma= 120.023 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64287978 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:23 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034162E+02 -0.25564E-06 0.14265E-04 20 -0.3439034203E+02 -0.90891E-07 0.14865E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:24 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034203E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066114847E+01 ( -0.25826E+00/electron) hartree energy : 0.1088566581E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632713841E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374414035E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430747711E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159706549E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958562005E+01 ( -0.24482E+00/electron) K.S. V_Hart energy : 0.2177133163E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093829283E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120062228E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5672864E-01 ( 1.544eV) occ=1.000 0.4495474E-01 ( 1.223eV) occ=1.000 0.4263720E-01 ( 1.160eV) occ=1.000 0.2336870E-02 ( 0.064eV) occ=1.000 -0.8852115E-01 ( -2.409eV) occ=1.000 -0.9068137E-01 ( -2.468eV) occ=1.000 -0.5316447E+00 ( -14.467eV) occ=1.000 -0.5333220E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611792E-01 ( 2.616eV) occ=1.000 0.6528144E-01 ( 1.776eV) occ=1.000 0.4542505E-01 ( 1.236eV) occ=1.000 0.2215368E-01 ( 0.603eV) occ=1.000 -0.6393613E-01 ( -1.740eV) occ=1.000 -0.1203499E+00 ( -3.275eV) occ=1.000 -0.5263741E+00 ( -14.323eV) occ=1.000 -0.5513637E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9460654E-01 ( 2.574eV) occ=1.000 0.6678159E-01 ( 1.817eV) occ=1.000 0.5138547E-01 ( 1.398eV) occ=1.000 0.1518927E-01 ( 0.413eV) occ=1.000 -0.6521012E-01 ( -1.774eV) occ=1.000 -0.1171501E+00 ( -3.188eV) occ=1.000 -0.5267925E+00 ( -14.335eV) occ=1.000 -0.5512076E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393094E-01 ( 2.556eV) occ=1.000 0.6713855E-01 ( 1.827eV) occ=1.000 0.5113461E-01 ( 1.391eV) occ=1.000 0.1770184E-01 ( 0.482eV) occ=1.000 -0.6742366E-01 ( -1.835eV) occ=1.000 -0.1171835E+00 ( -3.189eV) occ=1.000 -0.5268108E+00 ( -14.335eV) occ=1.000 -0.5510490E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056060E+00 ( 2.874eV) occ=1.000 0.1047559E+00 ( 2.851eV) occ=1.000 0.8310286E-01 ( 2.261eV) occ=1.000 0.8253493E-01 ( 2.246eV) occ=1.000 -0.3902980E-01 ( -1.062eV) occ=1.000 -0.1413420E+00 ( -3.846eV) occ=1.000 -0.5295866E+00 ( -14.411eV) occ=1.000 -0.5725162E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617222E-01 ( 2.617eV) occ=1.000 0.6531997E-01 ( 1.777eV) occ=1.000 0.4549077E-01 ( 1.238eV) occ=1.000 0.2201093E-01 ( 0.599eV) occ=1.000 -0.6385045E-01 ( -1.737eV) occ=1.000 -0.1203877E+00 ( -3.276eV) occ=1.000 -0.5263208E+00 ( -14.322eV) occ=1.000 -0.5514225E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9629992E-01 ( 2.620eV) occ=1.000 0.6536895E-01 ( 1.779eV) occ=1.000 0.4687022E-01 ( 1.275eV) occ=1.000 0.2049317E-01 ( 0.558eV) occ=1.000 -0.6288332E-01 ( -1.711eV) occ=1.000 -0.1209047E+00 ( -3.290eV) occ=1.000 -0.5252179E+00 ( -14.292eV) occ=1.000 -0.5524688E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385823E-01 ( 2.554eV) occ=1.000 0.6712042E-01 ( 1.826eV) occ=1.000 0.5113655E-01 ( 1.392eV) occ=1.000 0.1787868E-01 ( 0.487eV) occ=1.000 -0.6755927E-01 ( -1.838eV) occ=1.000 -0.1171681E+00 ( -3.188eV) occ=1.000 -0.5268197E+00 ( -14.336eV) occ=1.000 -0.5510259E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673035E-01 ( 1.544eV) occ=1.000 0.4497123E-01 ( 1.224eV) occ=1.000 0.4261911E-01 ( 1.160eV) occ=1.000 0.2336083E-02 ( 0.064eV) occ=1.000 -0.8852292E-01 ( -2.409eV) occ=1.000 -0.9068404E-01 ( -2.468eV) occ=1.000 -0.5316318E+00 ( -14.467eV) occ=1.000 -0.5333350E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034203E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00004 -0.00003 0.00004) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00001 -0.00053 ) 2 O ( 0.00008 -0.00022 0.00066 ) 3 O ( -0.00009 0.00019 0.00019 ) 4 H ( 0.00005 0.00007 -0.00054 ) 5 H ( 0.00009 0.00005 -0.00040 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.115184E-02 |F|/nion = 0.230368E-03 max|Fatom|= 0.702806E-03 ( 0.036eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00003 0.00001 0.00005 ) ( 0.00003 -0.00003 -0.00004 ) ( 0.00008 -0.00001 0.00010 ) =================================================== |S| = 0.14955E-03 pressure = 0.124E-04 au = 0.365E-02 Mbar = 0.365E+00 GPa = 0.360E+04 atm dE/da = -0.00004 dE/db = -0.00003 dE/dc = 0.00010 dE/dalpha = 0.00006 dE/dbeta = -0.00046 dE/dgamma = -0.00006 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259566E+01 main loop : 0.363320E+01 epilogue : 0.393584E+00 total : 0.662245E+01 cputime/step: 0.121107E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.119035E+00 0.396784E-02 dot products : 0.682683E+00 0.227561E-01 geodesic : 0.835307E-01 0.278436E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.158026E+00 0.526754E-02 local pseudopotentials : 0.230193E-02 0.767310E-04 non-local pseudopotentials : 0.756047E-01 0.252016E-02 hartree potentials : 0.235534E-02 0.785112E-04 ion-ion interaction : 0.190771E-01 0.635902E-03 structure factors : 0.283144E-02 0.943812E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.112595E+00 0.375317E-02 queue fft : 0.508050E+00 0.169350E-01 queue fft (serial) : 0.121161E+00 0.403870E-02 queue fft (message passing): 0.376618E+00 0.125539E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:28 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 98 -34.39034203 1.8D-07 0.00564 0.00210 0.00009 0.00025 1134.1 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:28 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.040 -0.081 8.480 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.817 c= 8.480 alpha= 90.547 beta= 89.490 gamma= 120.046 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64285504 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:30 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034521E+02 -0.43615E-07 0.12147E-05 20 -0.3439034524E+02 -0.31547E-07 0.15603E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:31 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034524E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065386597E+01 ( -0.25817E+00/electron) hartree energy : 0.1088473907E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632882147E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374584637E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430810999E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159631754E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1958687294E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2176947815E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093850895E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120628313E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677590E-01 ( 1.545eV) occ=1.000 0.4499270E-01 ( 1.224eV) occ=1.000 0.4269416E-01 ( 1.162eV) occ=1.000 0.2380213E-02 ( 0.065eV) occ=1.000 -0.8844992E-01 ( -2.407eV) occ=1.000 -0.9067324E-01 ( -2.467eV) occ=1.000 -0.5315988E+00 ( -14.466eV) occ=1.000 -0.5332849E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9615701E-01 ( 2.617eV) occ=1.000 0.6531049E-01 ( 1.777eV) occ=1.000 0.4547628E-01 ( 1.237eV) occ=1.000 0.2220360E-01 ( 0.604eV) occ=1.000 -0.6389349E-01 ( -1.739eV) occ=1.000 -0.1203030E+00 ( -3.274eV) occ=1.000 -0.5263287E+00 ( -14.322eV) occ=1.000 -0.5513228E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9472457E-01 ( 2.578eV) occ=1.000 0.6691832E-01 ( 1.821eV) occ=1.000 0.5141430E-01 ( 1.399eV) occ=1.000 0.1521910E-01 ( 0.414eV) occ=1.000 -0.6517690E-01 ( -1.774eV) occ=1.000 -0.1171488E+00 ( -3.188eV) occ=1.000 -0.5267430E+00 ( -14.334eV) occ=1.000 -0.5511988E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394942E-01 ( 2.557eV) occ=1.000 0.6715077E-01 ( 1.827eV) occ=1.000 0.5119754E-01 ( 1.393eV) occ=1.000 0.1775413E-01 ( 0.483eV) occ=1.000 -0.6737376E-01 ( -1.833eV) occ=1.000 -0.1171231E+00 ( -3.187eV) occ=1.000 -0.5267797E+00 ( -14.335eV) occ=1.000 -0.5509977E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057248E+00 ( 2.877eV) occ=1.000 0.1047644E+00 ( 2.851eV) occ=1.000 0.8313102E-01 ( 2.262eV) occ=1.000 0.8263468E-01 ( 2.249eV) occ=1.000 -0.3897751E-01 ( -1.061eV) occ=1.000 -0.1413146E+00 ( -3.845eV) occ=1.000 -0.5295459E+00 ( -14.410eV) occ=1.000 -0.5724934E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617760E-01 ( 2.617eV) occ=1.000 0.6534183E-01 ( 1.778eV) occ=1.000 0.4556552E-01 ( 1.240eV) occ=1.000 0.2210248E-01 ( 0.601eV) occ=1.000 -0.6381840E-01 ( -1.737eV) occ=1.000 -0.1203571E+00 ( -3.275eV) occ=1.000 -0.5262504E+00 ( -14.320eV) occ=1.000 -0.5514038E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9643416E-01 ( 2.624eV) occ=1.000 0.6549368E-01 ( 1.782eV) occ=1.000 0.4688408E-01 ( 1.276eV) occ=1.000 0.2048989E-01 ( 0.558eV) occ=1.000 -0.6281985E-01 ( -1.709eV) occ=1.000 -0.1208880E+00 ( -3.290eV) occ=1.000 -0.5252012E+00 ( -14.292eV) occ=1.000 -0.5524326E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389627E-01 ( 2.555eV) occ=1.000 0.6715165E-01 ( 1.827eV) occ=1.000 0.5118730E-01 ( 1.393eV) occ=1.000 0.1792733E-01 ( 0.488eV) occ=1.000 -0.6750238E-01 ( -1.837eV) occ=1.000 -0.1171339E+00 ( -3.187eV) occ=1.000 -0.5267709E+00 ( -14.334eV) occ=1.000 -0.5509879E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677403E-01 ( 1.545eV) occ=1.000 0.4499021E-01 ( 1.224eV) occ=1.000 0.4269449E-01 ( 1.162eV) occ=1.000 0.2380193E-02 ( 0.065eV) occ=1.000 -0.8846285E-01 ( -2.407eV) occ=1.000 -0.9066256E-01 ( -2.467eV) occ=1.000 -0.5316001E+00 ( -14.466eV) occ=1.000 -0.5332838E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439034524E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259491E+01 main loop : 0.815849E+00 epilogue : 0.421147E+00 total : 0.383190E+01 cputime/step: 0.302166E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.100334E+00 0.371606E-02 dot products : 0.268311E+00 0.993746E-02 geodesic : 0.722005E-01 0.267409E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138777E+00 0.513990E-02 local pseudopotentials : 0.125885E-03 0.466241E-05 non-local pseudopotentials : 0.453346E-01 0.167906E-02 hartree potentials : 0.207067E-02 0.766913E-04 ion-ion interaction : 0.362897E-02 0.134406E-03 structure factors : 0.198864E-02 0.736535E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.943779E-01 0.349548E-02 queue fft : 0.457508E+00 0.169447E-01 queue fft (serial) : 0.108029E+00 0.400109E-02 queue fft (message passing): 0.340492E+00 0.126108E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:31 2012 <<< Line search: step= 0.25 grad=-2.7D-06 hess=-4.0D-05 energy= -34.390345 mode=negative new step= 0.50 predicted energy= -34.390354 -------- Step 99 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00014492 -0.00002862 0.00026086 2 O 8.0000 0.88448414 1.54477949 1.03689191 3 O 8.0000 1.79929451 -0.05045878 3.44688869 4 H 1.0000 0.88753005 1.52809858 1.98231756 5 H 1.0000 1.78811113 -0.03761938 2.50219975 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.019 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.529 beta= 89.527 gamma= 120.069 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.005 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:31 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4305 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4305 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.280429E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.915 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.036 -0.078 8.479 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.480 alpha= 90.529 beta= 89.527 gamma= 120.069 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64283041 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:34 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034195E+02 -0.48043E-07 0.12007E-05 20 -0.3439034199E+02 -0.35026E-07 0.15391E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:35 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034199E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064671585E+01 ( -0.25808E+00/electron) hartree energy : 0.1088378700E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633045502E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374755676E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2430871681E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159556233E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1958805552E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2176757401E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093871887E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121207985E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5682226E-01 ( 1.546eV) occ=1.000 0.4503112E-01 ( 1.225eV) occ=1.000 0.4274767E-01 ( 1.163eV) occ=1.000 0.2422121E-02 ( 0.066eV) occ=1.000 -0.8837980E-01 ( -2.405eV) occ=1.000 -0.9066774E-01 ( -2.467eV) occ=1.000 -0.5315510E+00 ( -14.464eV) occ=1.000 -0.5332497E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9619459E-01 ( 2.618eV) occ=1.000 0.6533756E-01 ( 1.778eV) occ=1.000 0.4552656E-01 ( 1.239eV) occ=1.000 0.2225185E-01 ( 0.606eV) occ=1.000 -0.6385244E-01 ( -1.738eV) occ=1.000 -0.1202581E+00 ( -3.272eV) occ=1.000 -0.5262836E+00 ( -14.321eV) occ=1.000 -0.5512819E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9484262E-01 ( 2.581eV) occ=1.000 0.6705539E-01 ( 1.825eV) occ=1.000 0.5144189E-01 ( 1.400eV) occ=1.000 0.1524752E-01 ( 0.415eV) occ=1.000 -0.6514489E-01 ( -1.773eV) occ=1.000 -0.1171471E+00 ( -3.188eV) occ=1.000 -0.5266937E+00 ( -14.332eV) occ=1.000 -0.5511898E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9396649E-01 ( 2.557eV) occ=1.000 0.6716078E-01 ( 1.828eV) occ=1.000 0.5125935E-01 ( 1.395eV) occ=1.000 0.1780532E-01 ( 0.485eV) occ=1.000 -0.6732598E-01 ( -1.832eV) occ=1.000 -0.1170643E+00 ( -3.186eV) occ=1.000 -0.5267488E+00 ( -14.334eV) occ=1.000 -0.5509464E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058440E+00 ( 2.880eV) occ=1.000 0.1047701E+00 ( 2.851eV) occ=1.000 0.8315675E-01 ( 2.263eV) occ=1.000 0.8273281E-01 ( 2.251eV) occ=1.000 -0.3892688E-01 ( -1.059eV) occ=1.000 -0.1412889E+00 ( -3.845eV) occ=1.000 -0.5295056E+00 ( -14.409eV) occ=1.000 -0.5724706E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9618143E-01 ( 2.617eV) occ=1.000 0.6536164E-01 ( 1.779eV) occ=1.000 0.4563917E-01 ( 1.242eV) occ=1.000 0.2219266E-01 ( 0.604eV) occ=1.000 -0.6378776E-01 ( -1.736eV) occ=1.000 -0.1203287E+00 ( -3.274eV) occ=1.000 -0.5261802E+00 ( -14.318eV) occ=1.000 -0.5513852E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9656861E-01 ( 2.628eV) occ=1.000 0.6561794E-01 ( 1.786eV) occ=1.000 0.4690393E-01 ( 1.276eV) occ=1.000 0.2048746E-01 ( 0.557eV) occ=1.000 -0.6275335E-01 ( -1.708eV) occ=1.000 -0.1208704E+00 ( -3.289eV) occ=1.000 -0.5251841E+00 ( -14.291eV) occ=1.000 -0.5523963E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9393293E-01 ( 2.556eV) occ=1.000 0.6718086E-01 ( 1.828eV) occ=1.000 0.5123661E-01 ( 1.394eV) occ=1.000 0.1797494E-01 ( 0.489eV) occ=1.000 -0.6744732E-01 ( -1.835eV) occ=1.000 -0.1171016E+00 ( -3.187eV) occ=1.000 -0.5267221E+00 ( -14.333eV) occ=1.000 -0.5509499E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5681685E-01 ( 1.546eV) occ=1.000 0.4500974E-01 ( 1.225eV) occ=1.000 0.4276634E-01 ( 1.164eV) occ=1.000 0.2422864E-02 ( 0.066eV) occ=1.000 -0.8840405E-01 ( -2.406eV) occ=1.000 -0.9064358E-01 ( -2.467eV) occ=1.000 -0.5315671E+00 ( -14.465eV) occ=1.000 -0.5332341E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439034199E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 -0.00001 0.00006) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00001 -0.00051 ) 2 O ( 0.00016 -0.00023 0.00056 ) 3 O ( -0.00015 0.00024 0.00024 ) 4 H ( 0.00009 0.00001 -0.00029 ) 5 H ( 0.00002 0.00006 -0.00031 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.990352E-03 |F|/nion = 0.198070E-03 max|Fatom|= 0.630525E-03 ( 0.032eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4305 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4305 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4305 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00015 -0.00015 -0.00005 ) ( -0.00008 -0.00012 0.00001 ) ( -0.00008 -0.00003 0.00003 ) =================================================== |S| = 0.27791E-03 pressure = -.797E-04 au = -.234E-01 Mbar = -.234E+01 GPa = -.231E+05 atm dE/da = -0.00009 dE/db = -0.00012 dE/dc = 0.00003 dE/dalpha = 0.00018 dE/dbeta = 0.00049 dE/dgamma = 0.00085 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260862E+01 main loop : 0.352916E+01 epilogue : 0.388569E+00 total : 0.652635E+01 cputime/step: 0.130710E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108534E+00 0.401977E-02 dot products : 0.661971E+00 0.245175E-01 geodesic : 0.715566E-01 0.265024E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143124E+00 0.530088E-02 local pseudopotentials : 0.150275E-02 0.556575E-04 non-local pseudopotentials : 0.710931E-01 0.263308E-02 hartree potentials : 0.210166E-02 0.778392E-04 ion-ion interaction : 0.191231E-01 0.708262E-03 structure factors : 0.268289E-02 0.993664E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.102105E+00 0.378165E-02 queue fft : 0.457337E+00 0.169384E-01 queue fft (serial) : 0.108659E+00 0.402440E-02 queue fft (message passing): 0.339472E+00 0.125730E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:38 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 99 -34.39034199 3.9D-08 0.00481 0.00180 0.00041 0.00127 1144.5 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:38 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4291 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4291 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4291 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.124399E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.256419E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.045 -2.899 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.056 -0.072 8.478 > reciprocal: b1=< 1.245 0.000 -0.008 > b2=< 0.620 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.479 alpha= 90.490 beta= 89.431 gamma= 119.883 volume : 248.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.64358821 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033835E+02 -0.12398E-05 0.48783E-04 20 -0.3439034092E+02 -0.99647E-07 0.25890E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:42 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034092E+02 ( -0.68781E+01/ion) total orbital energy: -0.2073197063E+01 ( -0.25915E+00/electron) hartree energy : 0.1089594369E+02 ( 0.13620E+01/electron) exc-corr energy : -0.8631712783E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2372651797E+02 ( -0.47453E+01/ion) K.S. kinetic energy : 0.2430414914E+02 ( 0.30380E+01/electron) K.S. V_l energy : -0.1160562731E+02 ( -0.14507E+01/electron) K.S. V_nl energy : -0.1958490145E+01 ( -0.24481E+00/electron) K.S. V_Hart energy : 0.2179188738E+02 ( 0.27240E+01/electron) K.S. V_xc energy : -0.1093703058E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1114731746E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.360 0.184> orbital energies: 0.5634367E-01 ( 1.533eV) occ=1.000 0.4458940E-01 ( 1.213eV) occ=1.000 0.4227419E-01 ( 1.150eV) occ=1.000 0.1932323E-02 ( 0.053eV) occ=1.000 -0.8898529E-01 ( -2.421eV) occ=1.000 -0.9099888E-01 ( -2.476eV) occ=1.000 -0.5322466E+00 ( -14.483eV) occ=1.000 -0.5337671E+00 ( -14.525eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.187> orbital energies: 0.9562512E-01 ( 2.602eV) occ=1.000 0.6489286E-01 ( 1.766eV) occ=1.000 0.4509915E-01 ( 1.227eV) occ=1.000 0.2182945E-01 ( 0.594eV) occ=1.000 -0.6437242E-01 ( -1.752eV) occ=1.000 -0.1207823E+00 ( -3.287eV) occ=1.000 -0.5268190E+00 ( -14.336eV) occ=1.000 -0.5519252E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9384224E-01 ( 2.554eV) occ=1.000 0.6583887E-01 ( 1.792eV) occ=1.000 0.5101129E-01 ( 1.388eV) occ=1.000 0.1488913E-01 ( 0.405eV) occ=1.000 -0.6551029E-01 ( -1.783eV) occ=1.000 -0.1174578E+00 ( -3.196eV) occ=1.000 -0.5272294E+00 ( -14.347eV) occ=1.000 -0.5515880E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.183> orbital energies: 0.9354979E-01 ( 2.546eV) occ=1.000 0.6679553E-01 ( 1.818eV) occ=1.000 0.5073638E-01 ( 1.381eV) occ=1.000 0.1732572E-01 ( 0.471eV) occ=1.000 -0.6796338E-01 ( -1.849eV) occ=1.000 -0.1175439E+00 ( -3.199eV) occ=1.000 -0.5273098E+00 ( -14.349eV) occ=1.000 -0.5515558E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1048950E+00 ( 2.854eV) occ=1.000 0.1042505E+00 ( 2.837eV) occ=1.000 0.8268566E-01 ( 2.250eV) occ=1.000 0.8176635E-01 ( 2.225eV) occ=1.000 -0.3952659E-01 ( -1.076eV) occ=1.000 -0.1415656E+00 ( -3.852eV) occ=1.000 -0.5300238E+00 ( -14.423eV) occ=1.000 -0.5728583E+00 ( -15.588eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.188> orbital energies: 0.9581839E-01 ( 2.607eV) occ=1.000 0.6495651E-01 ( 1.768eV) occ=1.000 0.4501144E-01 ( 1.225eV) occ=1.000 0.2155950E-01 ( 0.587eV) occ=1.000 -0.6423558E-01 ( -1.748eV) occ=1.000 -0.1207556E+00 ( -3.286eV) occ=1.000 -0.5269016E+00 ( -14.338eV) occ=1.000 -0.5518612E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9552830E-01 ( 2.599eV) occ=1.000 0.6443876E-01 ( 1.753eV) occ=1.000 0.4652251E-01 ( 1.266eV) occ=1.000 0.2016876E-01 ( 0.549eV) occ=1.000 -0.6337549E-01 ( -1.725eV) occ=1.000 -0.1210195E+00 ( -3.293eV) occ=1.000 -0.5257193E+00 ( -14.306eV) occ=1.000 -0.5527975E+00 ( -15.043eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.184> orbital energies: 0.9341365E-01 ( 2.542eV) occ=1.000 0.6668710E-01 ( 1.815eV) occ=1.000 0.5078593E-01 ( 1.382eV) occ=1.000 0.1743933E-01 ( 0.475eV) occ=1.000 -0.6803597E-01 ( -1.851eV) occ=1.000 -0.1174332E+00 ( -3.196eV) occ=1.000 -0.5273967E+00 ( -14.351eV) occ=1.000 -0.5514773E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.360 -0.186> orbital energies: 0.5636161E-01 ( 1.534eV) occ=1.000 0.4469726E-01 ( 1.216eV) occ=1.000 0.4216885E-01 ( 1.147eV) occ=1.000 0.1928230E-02 ( 0.052eV) occ=1.000 -0.8897683E-01 ( -2.421eV) occ=1.000 -0.9101774E-01 ( -2.477eV) occ=1.000 -0.5321801E+00 ( -14.481eV) occ=1.000 -0.5338326E+00 ( -14.526eV) occ=1.000 Total BAND energy : -0.3439034092E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258666E+01 main loop : 0.115455E+01 epilogue : 0.389451E+00 total : 0.413066E+01 cputime/step: 0.303828E-01 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.139099E+00 0.366049E-02 dot products : 0.325284E+00 0.856009E-02 geodesic : 0.109685E+00 0.288644E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.195824E+00 0.515327E-02 local pseudopotentials : 0.123978E-03 0.326257E-05 non-local pseudopotentials : 0.631015E-01 0.166057E-02 hartree potentials : 0.292397E-02 0.769465E-04 ion-ion interaction : 0.360608E-02 0.948969E-04 structure factors : 0.262379E-02 0.690472E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.133119E+00 0.350313E-02 queue fft : 0.645508E+00 0.169871E-01 queue fft (serial) : 0.151974E+00 0.399932E-02 queue fft (message passing): 0.480464E+00 0.126438E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:42 2012 <<< Line search: step= 0.70 grad=-6.5D-06 hess= 1.1D-05 energy= -34.390341 mode=bracket new step= 0.28 predicted energy= -34.390343 -------- Step 100 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00015601 -0.00002553 0.00014600 2 O 8.0000 0.88617259 1.54635957 1.03699477 3 O 8.0000 1.80418780 -0.04711788 3.44684890 4 H 1.0000 0.89011713 1.52992725 1.98225674 5 H 1.0000 1.79202037 -0.03458864 2.50209025 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.667 -1.539 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.040 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.513 beta= 89.488 gamma= 119.993 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.623 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.122139E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.129372E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.140391E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.277250E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.039 -2.909 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.076 8.479 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.623 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.513 beta= 89.488 gamma= 119.993 volume : 248.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313879 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:45 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034170E+02 -0.42041E-06 0.17346E-04 20 -0.3439034236E+02 -0.82549E-07 0.47467E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:46 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034236E+02 ( -0.68781E+01/ion) total orbital energy: -0.2068057219E+01 ( -0.25851E+00/electron) hartree energy : 0.1088881359E+02 ( 0.13611E+01/electron) exc-corr energy : -0.8632526988E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2373900550E+02 ( -0.47478E+01/ion) K.S. kinetic energy : 0.2430697947E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159970836E+02 ( -0.14500E+01/electron) K.S. V_nl energy : -0.1958699547E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177762718E+02 ( 0.27222E+01/electron) K.S. V_xc energy : -0.1093806093E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1118543611E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.185> orbital energies: 0.5663394E-01 ( 1.541eV) occ=1.000 0.4485753E-01 ( 1.221eV) occ=1.000 0.4256222E-01 ( 1.158eV) occ=1.000 0.2228123E-02 ( 0.061eV) occ=1.000 -0.8862421E-01 ( -2.412eV) occ=1.000 -0.9079677E-01 ( -2.471eV) occ=1.000 -0.5318305E+00 ( -14.472eV) occ=1.000 -0.5334549E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9596913E-01 ( 2.611eV) occ=1.000 0.6516242E-01 ( 1.773eV) occ=1.000 0.4535927E-01 ( 1.234eV) occ=1.000 0.2208674E-01 ( 0.601eV) occ=1.000 -0.6406025E-01 ( -1.743eV) occ=1.000 -0.1204687E+00 ( -3.278eV) occ=1.000 -0.5264966E+00 ( -14.327eV) occ=1.000 -0.5515398E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9444490E-01 ( 2.570eV) occ=1.000 0.6657056E-01 ( 1.811eV) occ=1.000 0.5127093E-01 ( 1.395eV) occ=1.000 0.1510530E-01 ( 0.411eV) occ=1.000 -0.6529016E-01 ( -1.777eV) occ=1.000 -0.1172697E+00 ( -3.191eV) occ=1.000 -0.5269065E+00 ( -14.338eV) occ=1.000 -0.5513477E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9380301E-01 ( 2.553eV) occ=1.000 0.6701752E-01 ( 1.824eV) occ=1.000 0.5105380E-01 ( 1.389eV) occ=1.000 0.1761686E-01 ( 0.479eV) occ=1.000 -0.6758105E-01 ( -1.839eV) occ=1.000 -0.1172570E+00 ( -3.191eV) occ=1.000 -0.5269723E+00 ( -14.340eV) occ=1.000 -0.5511905E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054610E+00 ( 2.870eV) occ=1.000 0.1045704E+00 ( 2.846eV) occ=1.000 0.8296977E-01 ( 2.258eV) occ=1.000 0.8234947E-01 ( 2.241eV) occ=1.000 -0.3916736E-01 ( -1.066eV) occ=1.000 -0.1413988E+00 ( -3.848eV) occ=1.000 -0.5297114E+00 ( -14.414eV) occ=1.000 -0.5726245E+00 ( -15.582eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9603983E-01 ( 2.613eV) occ=1.000 0.6520236E-01 ( 1.774eV) occ=1.000 0.4539059E-01 ( 1.235eV) occ=1.000 0.2194229E-01 ( 0.597eV) occ=1.000 -0.6396701E-01 ( -1.741eV) occ=1.000 -0.1204990E+00 ( -3.279eV) occ=1.000 -0.5264691E+00 ( -14.326eV) occ=1.000 -0.5515750E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9615436E-01 ( 2.617eV) occ=1.000 0.6514676E-01 ( 1.773eV) occ=1.000 0.4675106E-01 ( 1.272eV) occ=1.000 0.2036076E-01 ( 0.554eV) occ=1.000 -0.6300262E-01 ( -1.714eV) occ=1.000 -0.1209294E+00 ( -3.291eV) occ=1.000 -0.5253969E+00 ( -14.297eV) occ=1.000 -0.5525554E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9372726E-01 ( 2.550eV) occ=1.000 0.6698602E-01 ( 1.823eV) occ=1.000 0.5106260E-01 ( 1.389eV) occ=1.000 0.1776571E-01 ( 0.483eV) occ=1.000 -0.6768391E-01 ( -1.842eV) occ=1.000 -0.1172315E+00 ( -3.190eV) occ=1.000 -0.5269918E+00 ( -14.340eV) occ=1.000 -0.5511605E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.185> orbital energies: 0.5663724E-01 ( 1.541eV) occ=1.000 0.4488805E-01 ( 1.221eV) occ=1.000 0.4253044E-01 ( 1.157eV) occ=1.000 0.2226907E-02 ( 0.061eV) occ=1.000 -0.8863324E-01 ( -2.412eV) occ=1.000 -0.9079321E-01 ( -2.471eV) occ=1.000 -0.5318116E+00 ( -14.471eV) occ=1.000 -0.5334737E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439034236E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 0.00006) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 -0.00001 -0.00045 ) 2 O ( 0.00011 -0.00028 0.00035 ) 3 O ( -0.00009 0.00029 0.00035 ) 4 H ( 0.00003 0.00004 -0.00015 ) 5 H ( 0.00006 0.00003 -0.00024 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.841804E-03 |F|/nion = 0.168361E-03 max|Fatom|= 0.459931E-03 ( 0.024eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4299 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00013 0.00014 0.00001 ) ( 0.00009 0.00008 0.00004 ) ( 0.00002 0.00008 0.00006 ) =================================================== |S| = 0.25148E-03 pressure = 0.876E-04 au = 0.258E-01 Mbar = 0.258E+01 GPa = 0.254E+05 atm dE/da = 0.00006 dE/db = 0.00008 dE/dc = 0.00006 dE/dalpha = -0.00044 dE/dbeta = -0.00011 dE/dgamma = -0.00084 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259881E+01 main loop : 0.370032E+01 epilogue : 0.393499E+00 total : 0.669264E+01 cputime/step: 0.115635E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.127991E+00 0.399972E-02 dot products : 0.687085E+00 0.214714E-01 geodesic : 0.902023E-01 0.281882E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.169313E+00 0.529104E-02 local pseudopotentials : 0.152659E-02 0.477061E-04 non-local pseudopotentials : 0.787578E-01 0.246118E-02 hartree potentials : 0.259709E-02 0.811592E-04 ion-ion interaction : 0.191009E-01 0.596903E-03 structure factors : 0.291488E-02 0.910901E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118370E+00 0.369908E-02 queue fft : 0.544148E+00 0.170046E-01 queue fft (serial) : 0.128049E+00 0.400153E-02 queue fft (message passing): 0.404757E+00 0.126486E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:49 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 100 -34.39034236 -3.8D-07 0.00380 0.00150 0.00036 0.00132 1155.3 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:49 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4314 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4314 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4314 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.123143E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.123349E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.281161E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.298081E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.126367E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.025 -2.934 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.046 -0.103 8.478 > reciprocal: b1=< 1.250 0.000 -0.007 > b2=< 0.630 1.080 0.010 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.698 beta= 89.378 gamma= 120.278 volume : 247.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.64232812 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.189> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.191> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.180> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:51 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439030804E+02 -0.30561E-05 0.10612E-03 20 -0.3439031492E+02 -0.92972E-07 0.11522E-06 30 -0.3439031499E+02 -0.67313E-07 0.14183E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:53 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439031499E+02 ( -0.68781E+01/ion) total orbital energy: -0.2056100425E+01 ( -0.25701E+00/electron) hartree energy : 0.1087231298E+02 ( 0.13590E+01/electron) exc-corr energy : -0.8634353577E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2376793507E+02 ( -0.47536E+01/ion) K.S. kinetic energy : 0.2431320058E+02 ( 0.30392E+01/electron) K.S. V_l energy : -0.1158594450E+02 ( -0.14482E+01/electron) K.S. V_nl energy : -0.1959158025E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2174462595E+02 ( 0.27181E+01/electron) K.S. V_xc energy : -0.1094038706E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1127315025E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.360 0.186> orbital energies: 0.5733384E-01 ( 1.560eV) occ=1.000 0.4552592E-01 ( 1.239eV) occ=1.000 0.4320804E-01 ( 1.176eV) occ=1.000 0.2901033E-02 ( 0.079eV) occ=1.000 -0.8779941E-01 ( -2.389eV) occ=1.000 -0.9030462E-01 ( -2.457eV) occ=1.000 -0.5307654E+00 ( -14.443eV) occ=1.000 -0.5328515E+00 ( -14.500eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.189> orbital energies: 0.9675475E-01 ( 2.633eV) occ=1.000 0.6571659E-01 ( 1.788eV) occ=1.000 0.4597577E-01 ( 1.251eV) occ=1.000 0.2268799E-01 ( 0.617eV) occ=1.000 -0.6332088E-01 ( -1.723eV) occ=1.000 -0.1197027E+00 ( -3.257eV) occ=1.000 -0.5257371E+00 ( -14.306eV) occ=1.000 -0.5506534E+00 ( -14.984eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.191> orbital energies: 0.9578129E-01 ( 2.606eV) occ=1.000 0.6818501E-01 ( 1.855eV) occ=1.000 0.5201560E-01 ( 1.415eV) occ=1.000 0.1553854E-01 ( 0.423eV) occ=1.000 -0.6473647E-01 ( -1.762eV) occ=1.000 -0.1167160E+00 ( -3.176eV) occ=1.000 -0.5262473E+00 ( -14.320eV) occ=1.000 -0.5507679E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.183> orbital energies: 0.9445263E-01 ( 2.570eV) occ=1.000 0.6757298E-01 ( 1.839eV) occ=1.000 0.5174822E-01 ( 1.408eV) occ=1.000 0.1834974E-01 ( 0.499eV) occ=1.000 -0.6673967E-01 ( -1.816eV) occ=1.000 -0.1166649E+00 ( -3.175eV) occ=1.000 -0.5260781E+00 ( -14.315eV) occ=1.000 -0.5504247E+00 ( -14.978eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1066519E+00 ( 2.902eV) occ=1.000 0.1054062E+00 ( 2.868eV) occ=1.000 0.8365796E-01 ( 2.276eV) occ=1.000 0.8359986E-01 ( 2.275eV) occ=1.000 -0.3830235E-01 ( -1.042eV) occ=1.000 -0.1409631E+00 ( -3.836eV) occ=1.000 -0.5289618E+00 ( -14.394eV) occ=1.000 -0.5721004E+00 ( -15.568eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.188> orbital energies: 0.9670768E-01 ( 2.632eV) occ=1.000 0.6573683E-01 ( 1.789eV) occ=1.000 0.4610832E-01 ( 1.255eV) occ=1.000 0.2267744E-01 ( 0.617eV) occ=1.000 -0.6325895E-01 ( -1.721eV) occ=1.000 -0.1197994E+00 ( -3.260eV) occ=1.000 -0.5256062E+00 ( -14.303eV) occ=1.000 -0.5507826E+00 ( -14.988eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.180> orbital energies: 0.9746243E-01 ( 2.652eV) occ=1.000 0.6678450E-01 ( 1.817eV) occ=1.000 0.4750839E-01 ( 1.293eV) occ=1.000 0.2098631E-01 ( 0.571eV) occ=1.000 -0.6222800E-01 ( -1.693eV) occ=1.000 -0.1207889E+00 ( -3.287eV) occ=1.000 -0.5244897E+00 ( -14.272eV) occ=1.000 -0.5521762E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.182> orbital energies: 0.9443899E-01 ( 2.570eV) occ=1.000 0.6761527E-01 ( 1.840eV) occ=1.000 0.5171505E-01 ( 1.407eV) occ=1.000 0.1851510E-01 ( 0.504eV) occ=1.000 -0.6684083E-01 ( -1.819eV) occ=1.000 -0.1167366E+00 ( -3.177eV) occ=1.000 -0.5260302E+00 ( -14.314eV) occ=1.000 -0.5504424E+00 ( -14.978eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.360 -0.184> orbital energies: 0.5732706E-01 ( 1.560eV) occ=1.000 0.4549706E-01 ( 1.238eV) occ=1.000 0.4323657E-01 ( 1.177eV) occ=1.000 0.2903615E-02 ( 0.079eV) occ=1.000 -0.8783603E-01 ( -2.390eV) occ=1.000 -0.9026532E-01 ( -2.456eV) occ=1.000 -0.5307903E+00 ( -14.444eV) occ=1.000 -0.5328271E+00 ( -14.499eV) occ=1.000 Total BAND energy : -0.3439031499E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260263E+01 main loop : 0.146224E+01 epilogue : 0.387301E+00 total : 0.445217E+01 cputime/step: 0.304633E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.176798E+00 0.368330E-02 dot products : 0.370210E+00 0.771272E-02 geodesic : 0.139252E+00 0.290108E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.246890E+00 0.514353E-02 local pseudopotentials : 0.123024E-03 0.256300E-05 non-local pseudopotentials : 0.807223E-01 0.168172E-02 hartree potentials : 0.367618E-02 0.765870E-04 ion-ion interaction : 0.540614E-02 0.112628E-03 structure factors : 0.321793E-02 0.670402E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.165093E+00 0.343944E-02 queue fft : 0.813593E+00 0.169499E-01 queue fft (serial) : 0.193117E+00 0.402327E-02 queue fft (message passing): 0.604077E+00 0.125849E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:24:53 2012 <<< Line search: step= 1.00 grad=-6.1D-06 hess= 3.3D-05 energy= -34.390315 mode=bracket new step= 0.09 predicted energy= -34.390343 -------- Step 101 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00015450 -0.00002448 0.00007084 2 O 8.0000 0.88595087 1.54565271 1.03693075 3 O 8.0000 1.80382046 -0.04896526 3.44675198 4 H 1.0000 0.88998597 1.52897171 1.98214474 5 H 1.0000 1.79164623 -0.03607517 2.50193628 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.023 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.530 beta= 89.478 gamma= 120.019 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:24:53 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4300 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.123572E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.138318E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.141096E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.109998E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.044 -0.078 8.479 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.530 beta= 89.478 gamma= 120.019 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64306611 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:24:56 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033928E+02 -0.24138E-05 0.87942E-04 20 -0.3439034431E+02 -0.87711E-07 0.71593E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:24:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034431E+02 ( -0.68781E+01/ion) total orbital energy: -0.2067058576E+01 ( -0.25838E+00/electron) hartree energy : 0.1088723960E+02 ( 0.13609E+01/electron) exc-corr energy : -0.8632666106E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374161997E+02 ( -0.47483E+01/ion) K.S. kinetic energy : 0.2430741200E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159839701E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1958706893E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177447921E+02 ( 0.27218E+01/electron) K.S. V_xc energy : -0.1093823994E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119355956E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5669064E-01 ( 1.543eV) occ=1.000 0.4491045E-01 ( 1.222eV) occ=1.000 0.4261570E-01 ( 1.160eV) occ=1.000 0.2283615E-02 ( 0.062eV) occ=1.000 -0.8855288E-01 ( -2.410eV) occ=1.000 -0.9075447E-01 ( -2.470eV) occ=1.000 -0.5317406E+00 ( -14.470eV) occ=1.000 -0.5334028E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9603540E-01 ( 2.613eV) occ=1.000 0.6520796E-01 ( 1.774eV) occ=1.000 0.4540745E-01 ( 1.236eV) occ=1.000 0.2213278E-01 ( 0.602eV) occ=1.000 -0.6399673E-01 ( -1.741eV) occ=1.000 -0.1204018E+00 ( -3.276eV) occ=1.000 -0.5264329E+00 ( -14.325eV) occ=1.000 -0.5514634E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9455218E-01 ( 2.573eV) occ=1.000 0.6670428E-01 ( 1.815eV) occ=1.000 0.5133683E-01 ( 1.397eV) occ=1.000 0.1514366E-01 ( 0.412eV) occ=1.000 -0.6524226E-01 ( -1.775eV) occ=1.000 -0.1172220E+00 ( -3.190eV) occ=1.000 -0.5268518E+00 ( -14.336eV) occ=1.000 -0.5512988E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9385722E-01 ( 2.554eV) occ=1.000 0.6706286E-01 ( 1.825eV) occ=1.000 0.5110868E-01 ( 1.391eV) occ=1.000 0.1767555E-01 ( 0.481eV) occ=1.000 -0.6750904E-01 ( -1.837eV) occ=1.000 -0.1172055E+00 ( -3.189eV) occ=1.000 -0.5268964E+00 ( -14.338eV) occ=1.000 -0.5511250E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055537E+00 ( 2.872eV) occ=1.000 0.1046444E+00 ( 2.848eV) occ=1.000 0.8302600E-01 ( 2.259eV) occ=1.000 0.8245333E-01 ( 2.244eV) occ=1.000 -0.3909182E-01 ( -1.064eV) occ=1.000 -0.1413615E+00 ( -3.847eV) occ=1.000 -0.5296484E+00 ( -14.413eV) occ=1.000 -0.5725805E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9609548E-01 ( 2.615eV) occ=1.000 0.6524617E-01 ( 1.775eV) occ=1.000 0.4544721E-01 ( 1.237eV) occ=1.000 0.2200076E-01 ( 0.599eV) occ=1.000 -0.6390544E-01 ( -1.739eV) occ=1.000 -0.1204387E+00 ( -3.277eV) occ=1.000 -0.5263960E+00 ( -14.324eV) occ=1.000 -0.5515070E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9625842E-01 ( 2.619eV) occ=1.000 0.6528268E-01 ( 1.776eV) occ=1.000 0.4681591E-01 ( 1.274eV) occ=1.000 0.2041514E-01 ( 0.556eV) occ=1.000 -0.6293753E-01 ( -1.713eV) occ=1.000 -0.1209189E+00 ( -3.290eV) occ=1.000 -0.5253199E+00 ( -14.295eV) occ=1.000 -0.5525249E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9378695E-01 ( 2.552eV) occ=1.000 0.6703755E-01 ( 1.824eV) occ=1.000 0.5111304E-01 ( 1.391eV) occ=1.000 0.1782550E-01 ( 0.485eV) occ=1.000 -0.6761031E-01 ( -1.840eV) occ=1.000 -0.1171894E+00 ( -3.189eV) occ=1.000 -0.5269098E+00 ( -14.338eV) occ=1.000 -0.5510993E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5669301E-01 ( 1.543eV) occ=1.000 0.4493586E-01 ( 1.223eV) occ=1.000 0.4258883E-01 ( 1.159eV) occ=1.000 0.2282595E-02 ( 0.062eV) occ=1.000 -0.8856508E-01 ( -2.410eV) occ=1.000 -0.9074713E-01 ( -2.469eV) occ=1.000 -0.5317259E+00 ( -14.469eV) occ=1.000 -0.5334175E+00 ( -14.515eV) occ=1.000 Total BAND energy : -0.3439034431E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00003 -0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00001 -0.00036 ) 2 O ( 0.00009 -0.00024 0.00033 ) 3 O ( -0.00010 0.00023 0.00022 ) 4 H ( 0.00005 0.00005 -0.00004 ) 5 H ( 0.00009 0.00006 -0.00013 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.670594E-03 |F|/nion = 0.134119E-03 max|Fatom|= 0.416775E-03 ( 0.021eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4300 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4300 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4300 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00007 0.00009 0.00003 ) ( 0.00006 0.00003 0.00002 ) ( 0.00005 0.00005 0.00004 ) =================================================== |S| = 0.15662E-03 pressure = 0.452E-04 au = 0.133E-01 Mbar = 0.133E+01 GPa = 0.131E+05 atm dE/da = 0.00003 dE/db = 0.00003 dE/dc = 0.00004 dE/dalpha = -0.00030 dE/dbeta = -0.00031 dE/dgamma = -0.00049 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260194E+01 main loop : 0.398019E+01 epilogue : 0.396206E+00 total : 0.697834E+01 cputime/step: 0.947664E-01 ( 42 evalulations, 19 linesearches) Time spent doing total step FFTs : 0.163761E+00 0.389907E-02 dot products : 0.736243E+00 0.175296E-01 geodesic : 0.123470E+00 0.293975E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.219936E+00 0.523656E-02 local pseudopotentials : 0.229788E-02 0.547114E-04 non-local pseudopotentials : 0.943356E-01 0.224608E-02 hartree potentials : 0.331616E-02 0.789563E-04 ion-ion interaction : 0.190949E-01 0.454642E-03 structure factors : 0.350496E-02 0.834514E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.153636E+00 0.365800E-02 queue fft : 0.715114E+00 0.170265E-01 queue fft (serial) : 0.169146E+00 0.402727E-02 queue fft (message passing): 0.531548E+00 0.126559E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:00 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 101 -34.39034431 -1.9D-06 0.00305 0.00118 0.00012 0.00045 1166.8 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:00 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4311 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4311 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4311 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.122215E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.576570E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.125594E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.031 -2.923 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.020 -0.087 8.478 > reciprocal: b1=< 1.249 0.000 -0.003 > b2=< 0.627 1.080 0.010 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.478 alpha= 90.591 beta= 89.586 gamma= 120.154 volume : 248.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.64274351 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.188> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:03 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439032851E+02 -0.10569E-05 0.38584E-04 20 -0.3439033072E+02 -0.85755E-07 0.24023E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:04 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033072E+02 ( -0.68781E+01/ion) total orbital energy: -0.2061681343E+01 ( -0.25771E+00/electron) hartree energy : 0.1087995427E+02 ( 0.13600E+01/electron) exc-corr energy : -0.8633600595E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2375452964E+02 ( -0.47509E+01/ion) K.S. kinetic energy : 0.2431077756E+02 ( 0.30388E+01/electron) K.S. V_l energy : -0.1159241412E+02 ( -0.14491E+01/electron) K.S. V_nl energy : -0.1959207403E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2175990854E+02 ( 0.27200E+01/electron) K.S. V_xc energy : -0.1093943513E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1123430999E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.188> orbital energies: 0.5702295E-01 ( 1.552eV) occ=1.000 0.4523437E-01 ( 1.231eV) occ=1.000 0.4291630E-01 ( 1.168eV) occ=1.000 0.2596329E-02 ( 0.071eV) occ=1.000 -0.8814267E-01 ( -2.399eV) occ=1.000 -0.9058915E-01 ( -2.465eV) occ=1.000 -0.5312865E+00 ( -14.457eV) occ=1.000 -0.5331463E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9645275E-01 ( 2.625eV) occ=1.000 0.6548250E-01 ( 1.782eV) occ=1.000 0.4564078E-01 ( 1.242eV) occ=1.000 0.2235798E-01 ( 0.608eV) occ=1.000 -0.6365651E-01 ( -1.732eV) occ=1.000 -0.1200292E+00 ( -3.266eV) occ=1.000 -0.5261618E+00 ( -14.318eV) occ=1.000 -0.5510366E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9523690E-01 ( 2.592eV) occ=1.000 0.6752354E-01 ( 1.837eV) occ=1.000 0.5162829E-01 ( 1.405eV) occ=1.000 0.1536145E-01 ( 0.418eV) occ=1.000 -0.6503176E-01 ( -1.770eV) occ=1.000 -0.1170282E+00 ( -3.185eV) occ=1.000 -0.5265283E+00 ( -14.328eV) occ=1.000 -0.5510959E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9406144E-01 ( 2.560eV) occ=1.000 0.6721832E-01 ( 1.829eV) occ=1.000 0.5149253E-01 ( 1.401eV) occ=1.000 0.1799167E-01 ( 0.490eV) occ=1.000 -0.6709773E-01 ( -1.826eV) occ=1.000 -0.1168456E+00 ( -3.180eV) occ=1.000 -0.5265903E+00 ( -14.329eV) occ=1.000 -0.5507370E+00 ( -14.986eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1062032E+00 ( 2.890eV) occ=1.000 0.1049116E+00 ( 2.855eV) occ=1.000 0.8331274E-01 ( 2.267eV) occ=1.000 0.8307856E-01 ( 2.261eV) occ=1.000 -0.3872137E-01 ( -1.054eV) occ=1.000 -0.1411681E+00 ( -3.841eV) occ=1.000 -0.5293206E+00 ( -14.404eV) occ=1.000 -0.5723655E+00 ( -15.575eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.186> orbital energies: 0.9623405E-01 ( 2.619eV) occ=1.000 0.6545307E-01 ( 1.781eV) occ=1.000 0.4593057E-01 ( 1.250eV) occ=1.000 0.2251243E-01 ( 0.613eV) occ=1.000 -0.6366879E-01 ( -1.733eV) occ=1.000 -0.1201804E+00 ( -3.270eV) occ=1.000 -0.5258936E+00 ( -14.310eV) occ=1.000 -0.5512822E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9697750E-01 ( 2.639eV) occ=1.000 0.6607766E-01 ( 1.798eV) occ=1.000 0.4706205E-01 ( 1.281eV) occ=1.000 0.2061858E-01 ( 0.561eV) occ=1.000 -0.6252643E-01 ( -1.701eV) occ=1.000 -0.1208421E+00 ( -3.288eV) occ=1.000 -0.5250009E+00 ( -14.286eV) occ=1.000 -0.5523153E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.182> orbital energies: 0.9414217E-01 ( 2.562eV) occ=1.000 0.6737052E-01 ( 1.833eV) occ=1.000 0.5140384E-01 ( 1.399eV) occ=1.000 0.1817930E-01 ( 0.495eV) occ=1.000 -0.6724412E-01 ( -1.830eV) occ=1.000 -0.1170217E+00 ( -3.184eV) occ=1.000 -0.5264594E+00 ( -14.326eV) occ=1.000 -0.5508219E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.183> orbital energies: 0.5699706E-01 ( 1.551eV) occ=1.000 0.4509010E-01 ( 1.227eV) occ=1.000 0.4305254E-01 ( 1.172eV) occ=1.000 0.2600767E-02 ( 0.071eV) occ=1.000 -0.8820442E-01 ( -2.400eV) occ=1.000 -0.9051729E-01 ( -2.463eV) occ=1.000 -0.5313834E+00 ( -14.460eV) occ=1.000 -0.5330514E+00 ( -14.505eV) occ=1.000 Total BAND energy : -0.3439033072E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.271422E+01 main loop : 0.115669E+01 epilogue : 0.386910E+00 total : 0.425781E+01 cputime/step: 0.304391E-01 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.140941E+00 0.370897E-02 dot products : 0.323436E+00 0.851146E-02 geodesic : 0.109768E+00 0.288862E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.195896E+00 0.515516E-02 local pseudopotentials : 0.122786E-03 0.323120E-05 non-local pseudopotentials : 0.629032E-01 0.165535E-02 hartree potentials : 0.295305E-02 0.777119E-04 ion-ion interaction : 0.361514E-02 0.951353E-04 structure factors : 0.261712E-02 0.688715E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.131732E+00 0.346664E-02 queue fft : 0.646110E+00 0.170029E-01 queue fft (serial) : 0.152673E+00 0.401771E-02 queue fft (message passing): 0.480365E+00 0.126412E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:05 2012 <<< Line search: step= 1.00 grad=-2.8D-06 hess= 1.6D-05 energy= -34.390331 mode=bracket new step= 0.08 predicted energy= -34.390344 -------- Step 102 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00015678 -0.00002412 0.00005509 2 O 8.0000 0.88561430 1.54540029 1.03698567 3 O 8.0000 1.80280081 -0.04962997 3.44674975 4 H 1.0000 0.88941903 1.52863562 1.98216959 5 H 1.0000 1.79086099 -0.03665582 2.50192002 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.022 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.535 beta= 89.487 gamma= 120.031 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.112204E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.124858E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.042 -0.079 8.479 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.535 beta= 89.487 gamma= 120.031 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64303880 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:07 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034285E+02 -0.86985E-06 0.32343E-04 20 -0.3439034449E+02 -0.87757E-07 0.16068E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034449E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066630598E+01 ( -0.25833E+00/electron) hartree energy : 0.1088659972E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632741229E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374270868E+02 ( -0.47485E+01/ion) K.S. kinetic energy : 0.2430766557E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159789711E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958759915E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177319945E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093833574E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119726331E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5671692E-01 ( 1.543eV) occ=1.000 0.4493707E-01 ( 1.223eV) occ=1.000 0.4263873E-01 ( 1.160eV) occ=1.000 0.2308768E-02 ( 0.063eV) occ=1.000 -0.8851890E-01 ( -2.409eV) occ=1.000 -0.9074296E-01 ( -2.469eV) occ=1.000 -0.5317024E+00 ( -14.468eV) occ=1.000 -0.5333843E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9606867E-01 ( 2.614eV) occ=1.000 0.6522913E-01 ( 1.775eV) occ=1.000 0.4542603E-01 ( 1.236eV) occ=1.000 0.2215044E-01 ( 0.603eV) occ=1.000 -0.6396985E-01 ( -1.741eV) occ=1.000 -0.1203716E+00 ( -3.276eV) occ=1.000 -0.5264115E+00 ( -14.325eV) occ=1.000 -0.5514290E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9460780E-01 ( 2.574eV) occ=1.000 0.6677152E-01 ( 1.817eV) occ=1.000 0.5135988E-01 ( 1.398eV) occ=1.000 0.1516043E-01 ( 0.413eV) occ=1.000 -0.6522525E-01 ( -1.775eV) occ=1.000 -0.1172075E+00 ( -3.189eV) occ=1.000 -0.5268259E+00 ( -14.336eV) occ=1.000 -0.5512833E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9387282E-01 ( 2.554eV) occ=1.000 0.6707414E-01 ( 1.825eV) occ=1.000 0.5113972E-01 ( 1.392eV) occ=1.000 0.1770090E-01 ( 0.482eV) occ=1.000 -0.6747692E-01 ( -1.836eV) occ=1.000 -0.1171758E+00 ( -3.189eV) occ=1.000 -0.5268721E+00 ( -14.337eV) occ=1.000 -0.5510938E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056050E+00 ( 2.874eV) occ=1.000 0.1046668E+00 ( 2.848eV) occ=1.000 0.8304719E-01 ( 2.260eV) occ=1.000 0.8250503E-01 ( 2.245eV) occ=1.000 -0.3906246E-01 ( -1.063eV) occ=1.000 -0.1413464E+00 ( -3.846eV) occ=1.000 -0.5296223E+00 ( -14.412eV) occ=1.000 -0.5725637E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9610549E-01 ( 2.615eV) occ=1.000 0.6526190E-01 ( 1.776eV) occ=1.000 0.4548568E-01 ( 1.238eV) occ=1.000 0.2204292E-01 ( 0.600eV) occ=1.000 -0.6388648E-01 ( -1.738eV) occ=1.000 -0.1204187E+00 ( -3.277eV) occ=1.000 -0.5263551E+00 ( -14.323eV) occ=1.000 -0.5514897E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9631646E-01 ( 2.621eV) occ=1.000 0.6534785E-01 ( 1.778eV) occ=1.000 0.4683531E-01 ( 1.274eV) occ=1.000 0.2043017E-01 ( 0.556eV) occ=1.000 -0.6290571E-01 ( -1.712eV) occ=1.000 -0.1209135E+00 ( -3.290eV) occ=1.000 -0.5252947E+00 ( -14.294eV) occ=1.000 -0.5525087E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9381499E-01 ( 2.553eV) occ=1.000 0.6706369E-01 ( 1.825eV) occ=1.000 0.5113607E-01 ( 1.391eV) occ=1.000 0.1785436E-01 ( 0.486eV) occ=1.000 -0.6758074E-01 ( -1.839eV) occ=1.000 -0.1171765E+00 ( -3.189eV) occ=1.000 -0.5268733E+00 ( -14.337eV) occ=1.000 -0.5510775E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671701E-01 ( 1.543eV) occ=1.000 0.4494933E-01 ( 1.223eV) occ=1.000 0.4262459E-01 ( 1.160eV) occ=1.000 0.2308252E-02 ( 0.063eV) occ=1.000 -0.8853593E-01 ( -2.409eV) occ=1.000 -0.9072934E-01 ( -2.469eV) occ=1.000 -0.5316968E+00 ( -14.468eV) occ=1.000 -0.5333900E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439034449E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 -0.00001 0.00006) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00001 -0.00044 ) 2 O ( 0.00015 -0.00027 0.00040 ) 3 O ( -0.00014 0.00028 0.00027 ) 4 H ( 0.00003 0.00002 -0.00008 ) 5 H ( 0.00007 0.00005 -0.00017 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.815326E-03 |F|/nion = 0.163065E-03 max|Fatom|= 0.509423E-03 ( 0.026eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00004 0.00005 0.00002 ) ( 0.00003 0.00001 0.00001 ) ( 0.00004 0.00003 0.00004 ) =================================================== |S| = 0.97166E-04 pressure = 0.270E-04 au = 0.796E-02 Mbar = 0.796E+00 GPa = 0.785E+04 atm dE/da = 0.00002 dE/db = 0.00001 dE/dc = 0.00004 dE/dalpha = -0.00018 dE/dbeta = -0.00023 dE/dgamma = -0.00028 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258494E+01 main loop : 0.383447E+01 epilogue : 0.394199E+00 total : 0.681361E+01 cputime/step: 0.103634E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.144270E+00 0.389920E-02 dot products : 0.695389E+00 0.187943E-01 geodesic : 0.104857E+00 0.283398E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.195312E+00 0.527871E-02 local pseudopotentials : 0.151587E-02 0.409693E-04 non-local pseudopotentials : 0.866437E-01 0.234172E-02 hartree potentials : 0.289679E-02 0.782915E-04 ion-ion interaction : 0.191040E-01 0.516324E-03 structure factors : 0.320742E-02 0.866870E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.135695E+00 0.366743E-02 queue fft : 0.629507E+00 0.170137E-01 queue fft (serial) : 0.148236E+00 0.400637E-02 queue fft (message passing): 0.468662E+00 0.126666E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:11 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 102 -34.39034449 -1.8D-07 0.00370 0.00144 0.00006 0.00020 1177.9 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:11 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4311 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4311 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4311 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.123781E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.421364E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.125648E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.032 -2.923 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.016 -0.083 8.477 > reciprocal: b1=< 1.249 0.000 -0.002 > b2=< 0.627 1.080 0.009 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.478 alpha= 90.563 beta= 89.621 gamma= 120.150 volume : 248.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.64281880 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.188> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:14 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439032969E+02 -0.12246E-05 0.52912E-04 20 -0.3439033226E+02 -0.99656E-07 0.43216E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:15 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033226E+02 ( -0.68781E+01/ion) total orbital energy: -0.2062093265E+01 ( -0.25776E+00/electron) hartree energy : 0.1088054285E+02 ( 0.13601E+01/electron) exc-corr energy : -0.8633582482E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2375353010E+02 ( -0.47507E+01/ion) K.S. kinetic energy : 0.2431080635E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159293622E+02 ( -0.14491E+01/electron) K.S. V_nl energy : -0.1959332464E+01 ( -0.24492E+00/electron) K.S. V_Hart energy : 0.2176108570E+02 ( 0.27201E+01/electron) K.S. V_xc energy : -0.1093941644E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1123203972E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.188> orbital energies: 0.5700573E-01 ( 1.551eV) occ=1.000 0.4520601E-01 ( 1.230eV) occ=1.000 0.4291701E-01 ( 1.168eV) occ=1.000 0.2576769E-02 ( 0.070eV) occ=1.000 -0.8815835E-01 ( -2.399eV) occ=1.000 -0.9062308E-01 ( -2.466eV) occ=1.000 -0.5313383E+00 ( -14.459eV) occ=1.000 -0.5331740E+00 ( -14.509eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9642268E-01 ( 2.624eV) occ=1.000 0.6546438E-01 ( 1.781eV) occ=1.000 0.4563342E-01 ( 1.242eV) occ=1.000 0.2234937E-01 ( 0.608eV) occ=1.000 -0.6368984E-01 ( -1.733eV) occ=1.000 -0.1200543E+00 ( -3.267eV) occ=1.000 -0.5261886E+00 ( -14.318eV) occ=1.000 -0.5510840E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9522153E-01 ( 2.591eV) occ=1.000 0.6750197E-01 ( 1.837eV) occ=1.000 0.5159684E-01 ( 1.404eV) occ=1.000 0.1535106E-01 ( 0.418eV) occ=1.000 -0.6506449E-01 ( -1.771eV) occ=1.000 -0.1170608E+00 ( -3.185eV) occ=1.000 -0.5265446E+00 ( -14.328eV) occ=1.000 -0.5511428E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9401941E-01 ( 2.558eV) occ=1.000 0.6717909E-01 ( 1.828eV) occ=1.000 0.5148725E-01 ( 1.401eV) occ=1.000 0.1797539E-01 ( 0.489eV) occ=1.000 -0.6712552E-01 ( -1.827eV) occ=1.000 -0.1168509E+00 ( -3.180eV) occ=1.000 -0.5266377E+00 ( -14.331eV) occ=1.000 -0.5507643E+00 ( -14.987eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1061993E+00 ( 2.890eV) occ=1.000 0.1048468E+00 ( 2.853eV) occ=1.000 0.8328672E-01 ( 2.266eV) occ=1.000 0.8305170E-01 ( 2.260eV) occ=1.000 -0.3875733E-01 ( -1.055eV) occ=1.000 -0.1411785E+00 ( -3.842eV) occ=1.000 -0.5293473E+00 ( -14.404eV) occ=1.000 -0.5723961E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.186> orbital energies: 0.9618149E-01 ( 2.617eV) occ=1.000 0.6542178E-01 ( 1.780eV) occ=1.000 0.4593338E-01 ( 1.250eV) occ=1.000 0.2252795E-01 ( 0.613eV) occ=1.000 -0.6371416E-01 ( -1.734eV) occ=1.000 -0.1202049E+00 ( -3.271eV) occ=1.000 -0.5259123E+00 ( -14.311eV) occ=1.000 -0.5513335E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9697046E-01 ( 2.639eV) occ=1.000 0.6604426E-01 ( 1.797eV) occ=1.000 0.4700960E-01 ( 1.279eV) occ=1.000 0.2057497E-01 ( 0.560eV) occ=1.000 -0.6253509E-01 ( -1.702eV) occ=1.000 -0.1208470E+00 ( -3.288eV) occ=1.000 -0.5250594E+00 ( -14.288eV) occ=1.000 -0.5523275E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.182> orbital energies: 0.9411767E-01 ( 2.561eV) occ=1.000 0.6734898E-01 ( 1.833eV) occ=1.000 0.5139347E-01 ( 1.398eV) occ=1.000 0.1815122E-01 ( 0.494eV) occ=1.000 -0.6726672E-01 ( -1.830eV) occ=1.000 -0.1170378E+00 ( -3.185eV) occ=1.000 -0.5265003E+00 ( -14.327eV) occ=1.000 -0.5508575E+00 ( -14.990eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.183> orbital energies: 0.5697789E-01 ( 1.550eV) occ=1.000 0.4504790E-01 ( 1.226eV) occ=1.000 0.4306690E-01 ( 1.172eV) occ=1.000 0.2581653E-02 ( 0.070eV) occ=1.000 -0.8822215E-01 ( -2.401eV) occ=1.000 -0.9054801E-01 ( -2.464eV) occ=1.000 -0.5314448E+00 ( -14.461eV) occ=1.000 -0.5330695E+00 ( -14.506eV) occ=1.000 Total BAND energy : -0.3439033226E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258984E+01 main loop : 0.115487E+01 epilogue : 0.389738E+00 total : 0.413445E+01 cputime/step: 0.303914E-01 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.140946E+00 0.370910E-02 dot products : 0.325474E+00 0.856511E-02 geodesic : 0.109641E+00 0.288528E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.195542E+00 0.514584E-02 local pseudopotentials : 0.123024E-03 0.323747E-05 non-local pseudopotentials : 0.627043E-01 0.165011E-02 hartree potentials : 0.294375E-02 0.774672E-04 ion-ion interaction : 0.359011E-02 0.944765E-04 structure factors : 0.259637E-02 0.683256E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.131298E+00 0.345521E-02 queue fft : 0.644911E+00 0.169713E-01 queue fft (serial) : 0.152799E+00 0.402103E-02 queue fft (message passing): 0.479308E+00 0.126134E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:16 2012 <<< Line search: step= 1.00 grad=-2.6D-06 hess= 1.5D-05 energy= -34.390332 mode=bracket new step= 0.09 predicted energy= -34.390345 -------- Step 103 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00016155 -0.00002350 0.00002852 2 O 8.0000 0.88526242 1.54522167 1.03708786 3 O 8.0000 1.80172320 -0.05009506 3.44676434 4 H 1.0000 0.88880149 1.52841569 1.98221894 5 H 1.0000 1.79003716 -0.03709917 2.50190988 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.538 beta= 89.499 gamma= 120.041 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:16 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.112290E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.123801E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.080 8.479 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.538 beta= 89.499 gamma= 120.041 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64301929 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:18 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034096E+02 -0.10387E-05 0.43971E-04 20 -0.3439034307E+02 -0.79005E-07 0.33915E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:19 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034307E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066223916E+01 ( -0.25828E+00/electron) hartree energy : 0.1088607433E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632818536E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374366076E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430795440E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159747200E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958806388E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2177214865E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093843447E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120030159E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674252E-01 ( 1.544eV) occ=1.000 0.4496061E-01 ( 1.223eV) occ=1.000 0.4266425E-01 ( 1.161eV) occ=1.000 0.2332820E-02 ( 0.063eV) occ=1.000 -0.8848696E-01 ( -2.408eV) occ=1.000 -0.9073227E-01 ( -2.469eV) occ=1.000 -0.5316695E+00 ( -14.468eV) occ=1.000 -0.5333659E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610042E-01 ( 2.615eV) occ=1.000 0.6525041E-01 ( 1.776eV) occ=1.000 0.4544481E-01 ( 1.237eV) occ=1.000 0.2216841E-01 ( 0.603eV) occ=1.000 -0.6394500E-01 ( -1.740eV) occ=1.000 -0.1203434E+00 ( -3.275eV) occ=1.000 -0.5263915E+00 ( -14.324eV) occ=1.000 -0.5513984E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9466179E-01 ( 2.576eV) occ=1.000 0.6683622E-01 ( 1.819eV) occ=1.000 0.5138122E-01 ( 1.398eV) occ=1.000 0.1517777E-01 ( 0.413eV) occ=1.000 -0.6521070E-01 ( -1.774eV) occ=1.000 -0.1171945E+00 ( -3.189eV) occ=1.000 -0.5268007E+00 ( -14.335eV) occ=1.000 -0.5512707E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388636E-01 ( 2.555eV) occ=1.000 0.6708398E-01 ( 1.825eV) occ=1.000 0.5117083E-01 ( 1.392eV) occ=1.000 0.1772544E-01 ( 0.482eV) occ=1.000 -0.6744587E-01 ( -1.835eV) occ=1.000 -0.1171469E+00 ( -3.188eV) occ=1.000 -0.5268511E+00 ( -14.336eV) occ=1.000 -0.5510646E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056562E+00 ( 2.875eV) occ=1.000 0.1046850E+00 ( 2.849eV) occ=1.000 0.8306794E-01 ( 2.260eV) occ=1.000 0.8255477E-01 ( 2.246eV) occ=1.000 -0.3903544E-01 ( -1.062eV) occ=1.000 -0.1413315E+00 ( -3.846eV) occ=1.000 -0.5295977E+00 ( -14.411eV) occ=1.000 -0.5725487E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9611282E-01 ( 2.615eV) occ=1.000 0.6527660E-01 ( 1.776eV) occ=1.000 0.4552526E-01 ( 1.239eV) occ=1.000 0.2208626E-01 ( 0.601eV) occ=1.000 -0.6387099E-01 ( -1.738eV) occ=1.000 -0.1203997E+00 ( -3.276eV) occ=1.000 -0.5263157E+00 ( -14.322eV) occ=1.000 -0.5514757E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637411E-01 ( 2.622eV) occ=1.000 0.6540956E-01 ( 1.780eV) occ=1.000 0.4685279E-01 ( 1.275eV) occ=1.000 0.2044416E-01 ( 0.556eV) occ=1.000 -0.6287038E-01 ( -1.711eV) occ=1.000 -0.1209074E+00 ( -3.290eV) occ=1.000 -0.5252733E+00 ( -14.294eV) occ=1.000 -0.5524924E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384219E-01 ( 2.554eV) occ=1.000 0.6708945E-01 ( 1.826eV) occ=1.000 0.5115938E-01 ( 1.392eV) occ=1.000 0.1788099E-01 ( 0.487eV) occ=1.000 -0.6755284E-01 ( -1.838eV) occ=1.000 -0.1171639E+00 ( -3.188eV) occ=1.000 -0.5268401E+00 ( -14.336eV) occ=1.000 -0.5510578E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674023E-01 ( 1.544eV) occ=1.000 0.4495858E-01 ( 1.223eV) occ=1.000 0.4266399E-01 ( 1.161eV) occ=1.000 0.2332837E-02 ( 0.063eV) occ=1.000 -0.8850803E-01 ( -2.408eV) occ=1.000 -0.9071315E-01 ( -2.468eV) occ=1.000 -0.5316734E+00 ( -14.468eV) occ=1.000 -0.5333624E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439034307E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 0.00007) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 -0.00002 -0.00043 ) 2 O ( 0.00017 -0.00025 0.00038 ) 3 O ( -0.00015 0.00027 0.00027 ) 4 H ( 0.00004 0.00002 -0.00005 ) 5 H ( 0.00005 0.00004 -0.00016 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.792075E-03 |F|/nion = 0.158415E-03 max|Fatom|= 0.489798E-03 ( 0.025eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 -0.00002 0.00000 ) ( -0.00001 -0.00001 0.00003 ) =================================================== |S| = 0.35140E-04 pressure = 0.264E-05 au = 0.775E-03 Mbar = 0.775E-01 GPa = 0.765E+03 atm dE/da = 0.00000 dE/db = -0.00002 dE/dc = 0.00003 dE/dalpha = 0.00004 dE/dbeta = 0.00004 dE/dgamma = 0.00002 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258844E+01 main loop : 0.385624E+01 epilogue : 0.391641E+00 total : 0.683631E+01 cputime/step: 0.101480E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.149725E+00 0.394013E-02 dot products : 0.699086E+00 0.183970E-01 geodesic : 0.109695E+00 0.288672E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.199587E+00 0.525230E-02 local pseudopotentials : 0.151491E-02 0.398661E-04 non-local pseudopotentials : 0.880582E-01 0.231732E-02 hartree potentials : 0.300622E-02 0.791110E-04 ion-ion interaction : 0.190809E-01 0.502128E-03 structure factors : 0.324152E-02 0.853030E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.138121E+00 0.363476E-02 queue fft : 0.643537E+00 0.169352E-01 queue fft (serial) : 0.151988E+00 0.399968E-02 queue fft (message passing): 0.478924E+00 0.126033E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:22 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 103 -34.39034307 1.4D-06 0.00362 0.00139 0.00007 0.00021 1188.9 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:22 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.277825E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.916 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.036 -0.077 8.478 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.478 alpha= 90.522 beta= 89.526 gamma= 120.073 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64301502 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:25 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033986E+02 -0.17918E-06 0.11116E-04 20 -0.3439034008E+02 -0.87718E-07 0.49520E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:26 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034008E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065203449E+01 ( -0.25815E+00/electron) hartree energy : 0.1088469108E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8633057335E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374613215E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430890702E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159635725E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1959058962E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2176938216E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093874394E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120896957E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5681116E-01 ( 1.546eV) occ=1.000 0.4499956E-01 ( 1.225eV) occ=1.000 0.4276347E-01 ( 1.164eV) occ=1.000 0.2396283E-02 ( 0.065eV) occ=1.000 -0.8840830E-01 ( -2.406eV) occ=1.000 -0.9070676E-01 ( -2.468eV) occ=1.000 -0.5316108E+00 ( -14.466eV) occ=1.000 -0.5333149E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9615585E-01 ( 2.617eV) occ=1.000 0.6529644E-01 ( 1.777eV) occ=1.000 0.4552212E-01 ( 1.239eV) occ=1.000 0.2224707E-01 ( 0.605eV) occ=1.000 -0.6389613E-01 ( -1.739eV) occ=1.000 -0.1202804E+00 ( -3.273eV) occ=1.000 -0.5263253E+00 ( -14.322eV) occ=1.000 -0.5513500E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9481828E-01 ( 2.580eV) occ=1.000 0.6702261E-01 ( 1.824eV) occ=1.000 0.5143674E-01 ( 1.400eV) occ=1.000 0.1522233E-01 ( 0.414eV) occ=1.000 -0.6518793E-01 ( -1.774eV) occ=1.000 -0.1171639E+00 ( -3.188eV) occ=1.000 -0.5267389E+00 ( -14.333eV) occ=1.000 -0.5512576E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9392080E-01 ( 2.556eV) occ=1.000 0.6710991E-01 ( 1.826eV) occ=1.000 0.5125317E-01 ( 1.395eV) occ=1.000 0.1779914E-01 ( 0.484eV) occ=1.000 -0.6736677E-01 ( -1.833eV) occ=1.000 -0.1170865E+00 ( -3.186eV) occ=1.000 -0.5267951E+00 ( -14.335eV) occ=1.000 -0.5510050E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058054E+00 ( 2.879eV) occ=1.000 0.1047101E+00 ( 2.849eV) occ=1.000 0.8311421E-01 ( 2.262eV) occ=1.000 0.8269448E-01 ( 2.250eV) occ=1.000 -0.3897087E-01 ( -1.060eV) occ=1.000 -0.1412902E+00 ( -3.845eV) occ=1.000 -0.5295369E+00 ( -14.410eV) occ=1.000 -0.5725220E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613874E-01 ( 2.616eV) occ=1.000 0.6530780E-01 ( 1.777eV) occ=1.000 0.4562232E-01 ( 1.241eV) occ=1.000 0.2219362E-01 ( 0.604eV) occ=1.000 -0.6383883E-01 ( -1.737eV) occ=1.000 -0.1203373E+00 ( -3.275eV) occ=1.000 -0.5262348E+00 ( -14.320eV) occ=1.000 -0.5514370E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9654556E-01 ( 2.627eV) occ=1.000 0.6558421E-01 ( 1.785eV) occ=1.000 0.4688245E-01 ( 1.276eV) occ=1.000 0.2047325E-01 ( 0.557eV) occ=1.000 -0.6277112E-01 ( -1.708eV) occ=1.000 -0.1208993E+00 ( -3.290eV) occ=1.000 -0.5252331E+00 ( -14.292eV) occ=1.000 -0.5524604E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389762E-01 ( 2.555eV) occ=1.000 0.6713743E-01 ( 1.827eV) occ=1.000 0.5123587E-01 ( 1.394eV) occ=1.000 0.1794592E-01 ( 0.488eV) occ=1.000 -0.6747518E-01 ( -1.836eV) occ=1.000 -0.1171169E+00 ( -3.187eV) occ=1.000 -0.5267740E+00 ( -14.334eV) occ=1.000 -0.5510093E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5680637E-01 ( 1.546eV) occ=1.000 0.4498021E-01 ( 1.224eV) occ=1.000 0.4278028E-01 ( 1.164eV) occ=1.000 0.2396873E-02 ( 0.065eV) occ=1.000 -0.8842839E-01 ( -2.406eV) occ=1.000 -0.9068713E-01 ( -2.468eV) occ=1.000 -0.5316251E+00 ( -14.466eV) occ=1.000 -0.5333010E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439034008E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259008E+01 main loop : 0.848912E+00 epilogue : 0.391256E+00 total : 0.383025E+01 cputime/step: 0.303183E-01 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.103358E+00 0.369137E-02 dot products : 0.274696E+00 0.981059E-02 geodesic : 0.771580E-01 0.275564E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143930E+00 0.514036E-02 local pseudopotentials : 0.123024E-03 0.439371E-05 non-local pseudopotentials : 0.469780E-01 0.167779E-02 hartree potentials : 0.217199E-02 0.775712E-04 ion-ion interaction : 0.360107E-02 0.128610E-03 structure factors : 0.206971E-02 0.739181E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.983792E-01 0.351354E-02 queue fft : 0.475087E+00 0.169674E-01 queue fft (serial) : 0.112766E+00 0.402735E-02 queue fft (message passing): 0.352772E+00 0.125990E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:26 2012 <<< Line search: step= 0.50 grad=-1.6D-06 hess= 1.5D-05 energy= -34.390340 mode=bracket new step= 0.05 predicted energy= -34.390343 -------- Step 104 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00016521 -0.00002293 0.00001144 2 O 8.0000 0.88519727 1.54521856 1.03716033 3 O 8.0000 1.80154033 -0.05008832 3.44677810 4 H 1.0000 0.88868382 1.52844152 1.98225364 5 H 1.0000 1.78989311 -0.03713910 2.50190851 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.536 beta= 89.502 gamma= 120.045 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:26 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.536 beta= 89.502 gamma= 120.045 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64301884 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:29 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034149E+02 -0.12060E-06 0.89120E-05 20 -0.3439034158E+02 -0.84874E-07 0.12747E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034158E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066048226E+01 ( -0.25826E+00/electron) hartree energy : 0.1088599880E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632857187E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374392314E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430813659E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159739359E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958866812E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177199759E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093848578E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120097617E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675416E-01 ( 1.544eV) occ=1.000 0.4496865E-01 ( 1.224eV) occ=1.000 0.4268006E-01 ( 1.161eV) occ=1.000 0.2343273E-02 ( 0.064eV) occ=1.000 -0.8847583E-01 ( -2.408eV) occ=1.000 -0.9072485E-01 ( -2.469eV) occ=1.000 -0.5316613E+00 ( -14.467eV) occ=1.000 -0.5333556E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611096E-01 ( 2.615eV) occ=1.000 0.6525993E-01 ( 1.776eV) occ=1.000 0.4545721E-01 ( 1.237eV) occ=1.000 0.2218168E-01 ( 0.604eV) occ=1.000 -0.6393558E-01 ( -1.740eV) occ=1.000 -0.1203336E+00 ( -3.274eV) occ=1.000 -0.5263809E+00 ( -14.324eV) occ=1.000 -0.5513900E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468489E-01 ( 2.577eV) occ=1.000 0.6686244E-01 ( 1.819eV) occ=1.000 0.5139102E-01 ( 1.398eV) occ=1.000 0.1518556E-01 ( 0.413eV) occ=1.000 -0.6520470E-01 ( -1.774eV) occ=1.000 -0.1171876E+00 ( -3.189eV) occ=1.000 -0.5267905E+00 ( -14.335eV) occ=1.000 -0.5512661E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389447E-01 ( 2.555eV) occ=1.000 0.6709129E-01 ( 1.826eV) occ=1.000 0.5118447E-01 ( 1.393eV) occ=1.000 0.1773763E-01 ( 0.483eV) occ=1.000 -0.6743287E-01 ( -1.835eV) occ=1.000 -0.1171375E+00 ( -3.187eV) occ=1.000 -0.5268416E+00 ( -14.336eV) occ=1.000 -0.5510550E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056786E+00 ( 2.876eV) occ=1.000 0.1046917E+00 ( 2.849eV) occ=1.000 0.8307718E-01 ( 2.261eV) occ=1.000 0.8257643E-01 ( 2.247eV) occ=1.000 -0.3902442E-01 ( -1.062eV) occ=1.000 -0.1413239E+00 ( -3.846eV) occ=1.000 -0.5295875E+00 ( -14.411eV) occ=1.000 -0.5725429E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612013E-01 ( 2.616eV) occ=1.000 0.6528442E-01 ( 1.776eV) occ=1.000 0.4554068E-01 ( 1.239eV) occ=1.000 0.2210228E-01 ( 0.601eV) occ=1.000 -0.6386412E-01 ( -1.738eV) occ=1.000 -0.1203893E+00 ( -3.276eV) occ=1.000 -0.5263036E+00 ( -14.322eV) occ=1.000 -0.5514683E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9639960E-01 ( 2.623eV) occ=1.000 0.6543450E-01 ( 1.781eV) occ=1.000 0.4686074E-01 ( 1.275eV) occ=1.000 0.2045256E-01 ( 0.557eV) occ=1.000 -0.6285491E-01 ( -1.710eV) occ=1.000 -0.1209031E+00 ( -3.290eV) occ=1.000 -0.5252653E+00 ( -14.293eV) occ=1.000 -0.5524858E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385266E-01 ( 2.554eV) occ=1.000 0.6709922E-01 ( 1.826eV) occ=1.000 0.5117274E-01 ( 1.392eV) occ=1.000 0.1789212E-01 ( 0.487eV) occ=1.000 -0.6754116E-01 ( -1.838eV) occ=1.000 -0.1171552E+00 ( -3.188eV) occ=1.000 -0.5268295E+00 ( -14.336eV) occ=1.000 -0.5510494E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675156E-01 ( 1.544eV) occ=1.000 0.4496406E-01 ( 1.224eV) occ=1.000 0.4268237E-01 ( 1.161eV) occ=1.000 0.2343362E-02 ( 0.064eV) occ=1.000 -0.8849602E-01 ( -2.408eV) occ=1.000 -0.9070645E-01 ( -2.468eV) occ=1.000 -0.5316662E+00 ( -14.467eV) occ=1.000 -0.5333510E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034158E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 0.00012) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 -0.00002 -0.00044 ) 2 O ( 0.00018 -0.00027 0.00032 ) 3 O ( -0.00015 0.00029 0.00035 ) 4 H ( 0.00004 0.00001 -0.00002 ) 5 H ( 0.00004 0.00003 -0.00016 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.813539E-03 |F|/nion = 0.162708E-03 max|Fatom|= 0.476654E-03 ( 0.025eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 0.00001 0.00000 ) ( 0.00001 -0.00002 -0.00001 ) ( 0.00000 -0.00001 0.00002 ) =================================================== |S| = 0.35519E-04 pressure = 0.180E-05 au = 0.529E-03 Mbar = 0.529E-01 GPa = 0.522E+03 atm dE/da = 0.00000 dE/db = -0.00002 dE/dc = 0.00002 dE/dalpha = 0.00005 dE/dbeta = -0.00002 dE/dgamma = -0.00008 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258758E+01 main loop : 0.349362E+01 epilogue : 0.387109E+00 total : 0.646831E+01 cputime/step: 0.134370E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104779E+00 0.402996E-02 dot products : 0.660846E+00 0.254172E-01 geodesic : 0.738330E-01 0.283973E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137898E+00 0.530376E-02 local pseudopotentials : 0.151086E-02 0.581099E-04 non-local pseudopotentials : 0.702982E-01 0.270378E-02 hartree potentials : 0.203347E-02 0.782104E-04 ion-ion interaction : 0.194752E-01 0.749047E-03 structure factors : 0.259826E-02 0.999331E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.981874E-01 0.377644E-02 queue fft : 0.440361E+00 0.169370E-01 queue fft (serial) : 0.104005E+00 0.400020E-02 queue fft (message passing): 0.326874E+00 0.125721E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:33 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 104 -34.39034158 1.5D-06 0.00374 0.00143 0.00003 0.00009 1199.3 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:33 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.536 beta= 89.502 gamma= 120.045 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64301826 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:36 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034195E+02 -0.11489E-07 0.14465E-05 20 -0.3439034195E+02 -0.86064E-08 0.13200E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:36 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034195E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066069133E+01 ( -0.25826E+00/electron) hartree energy : 0.1088586488E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632842961E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374403211E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430808267E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159729202E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958870250E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177172976E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093846713E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120162242E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675182E-01 ( 1.544eV) occ=1.000 0.4496001E-01 ( 1.223eV) occ=1.000 0.4268506E-01 ( 1.162eV) occ=1.000 0.2343878E-02 ( 0.064eV) occ=1.000 -0.8847873E-01 ( -2.408eV) occ=1.000 -0.9072626E-01 ( -2.469eV) occ=1.000 -0.5316622E+00 ( -14.467eV) occ=1.000 -0.5333560E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610923E-01 ( 2.615eV) occ=1.000 0.6526061E-01 ( 1.776eV) occ=1.000 0.4545559E-01 ( 1.237eV) occ=1.000 0.2218052E-01 ( 0.604eV) occ=1.000 -0.6394068E-01 ( -1.740eV) occ=1.000 -0.1203336E+00 ( -3.274eV) occ=1.000 -0.5263806E+00 ( -14.324eV) occ=1.000 -0.5513915E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468345E-01 ( 2.576eV) occ=1.000 0.6686401E-01 ( 1.819eV) occ=1.000 0.5138925E-01 ( 1.398eV) occ=1.000 0.1518423E-01 ( 0.413eV) occ=1.000 -0.6521283E-01 ( -1.775eV) occ=1.000 -0.1171852E+00 ( -3.189eV) occ=1.000 -0.5267902E+00 ( -14.335eV) occ=1.000 -0.5512680E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389127E-01 ( 2.555eV) occ=1.000 0.6709205E-01 ( 1.826eV) occ=1.000 0.5118225E-01 ( 1.393eV) occ=1.000 0.1773715E-01 ( 0.483eV) occ=1.000 -0.6743452E-01 ( -1.835eV) occ=1.000 -0.1171406E+00 ( -3.188eV) occ=1.000 -0.5268416E+00 ( -14.336eV) occ=1.000 -0.5510560E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056767E+00 ( 2.876eV) occ=1.000 0.1046888E+00 ( 2.849eV) occ=1.000 0.8307860E-01 ( 2.261eV) occ=1.000 0.8257833E-01 ( 2.247eV) occ=1.000 -0.3903008E-01 ( -1.062eV) occ=1.000 -0.1413250E+00 ( -3.846eV) occ=1.000 -0.5295869E+00 ( -14.411eV) occ=1.000 -0.5725448E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9611711E-01 ( 2.616eV) occ=1.000 0.6528478E-01 ( 1.777eV) occ=1.000 0.4553916E-01 ( 1.239eV) occ=1.000 0.2210362E-01 ( 0.601eV) occ=1.000 -0.6387192E-01 ( -1.738eV) occ=1.000 -0.1203884E+00 ( -3.276eV) occ=1.000 -0.5263041E+00 ( -14.322eV) occ=1.000 -0.5514690E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9639813E-01 ( 2.623eV) occ=1.000 0.6543606E-01 ( 1.781eV) occ=1.000 0.4685392E-01 ( 1.275eV) occ=1.000 0.2045417E-01 ( 0.557eV) occ=1.000 -0.6285306E-01 ( -1.710eV) occ=1.000 -0.1209081E+00 ( -3.290eV) occ=1.000 -0.5252644E+00 ( -14.293eV) occ=1.000 -0.5524881E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385097E-01 ( 2.554eV) occ=1.000 0.6709998E-01 ( 1.826eV) occ=1.000 0.5117070E-01 ( 1.392eV) occ=1.000 0.1788815E-01 ( 0.487eV) occ=1.000 -0.6754061E-01 ( -1.838eV) occ=1.000 -0.1171582E+00 ( -3.188eV) occ=1.000 -0.5268291E+00 ( -14.336eV) occ=1.000 -0.5510510E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674908E-01 ( 1.544eV) occ=1.000 0.4495396E-01 ( 1.223eV) occ=1.000 0.4268884E-01 ( 1.162eV) occ=1.000 0.2344002E-02 ( 0.064eV) occ=1.000 -0.8849796E-01 ( -2.408eV) occ=1.000 -0.9070875E-01 ( -2.468eV) occ=1.000 -0.5316675E+00 ( -14.468eV) occ=1.000 -0.5333511E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034195E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.276597E+01 main loop : 0.788182E+00 epilogue : 0.384973E+00 total : 0.393913E+01 cputime/step: 0.303147E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.970455E-01 0.373252E-02 dot products : 0.273193E+00 0.105074E-01 geodesic : 0.704400E-01 0.270923E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133687E+00 0.514182E-02 local pseudopotentials : 0.123978E-03 0.476837E-05 non-local pseudopotentials : 0.439205E-01 0.168925E-02 hartree potentials : 0.203133E-02 0.781279E-04 ion-ion interaction : 0.360203E-02 0.138540E-03 structure factors : 0.195979E-02 0.753767E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.918424E-01 0.353240E-02 queue fft : 0.441112E+00 0.169658E-01 queue fft (serial) : 0.103977E+00 0.399913E-02 queue fft (message passing): 0.328412E+00 0.126312E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:37 2012 <<< Line search: step= 0.25 grad=-1.2D-06 hess=-1.2D-06 energy= -34.390342 mode=negative new step= 0.50 predicted energy= -34.390342 -------- Step 105 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02099501 -0.04196177 4.48651783 2 O 8.0000 0.88523445 1.54522717 1.03772347 3 O 8.0000 1.80164662 -0.05002682 3.44714678 4 H 1.0000 0.88861766 1.52849021 1.98262781 5 H 1.0000 1.78999002 -0.03723297 2.50210572 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.536 beta= 89.502 gamma= 120.045 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.536 beta= 89.502 gamma= 120.045 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64301769 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:39 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034202E+02 -0.29415E-07 0.14288E-05 20 -0.3439034204E+02 -0.24244E-07 0.46637E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:40 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034204E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066047876E+01 ( -0.25826E+00/electron) hartree energy : 0.1088577673E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632837755E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374414084E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430807591E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159721770E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958885974E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177155346E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093846116E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120208516E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675212E-01 ( 1.544eV) occ=1.000 0.4495517E-01 ( 1.223eV) occ=1.000 0.4269156E-01 ( 1.162eV) occ=1.000 0.2346489E-02 ( 0.064eV) occ=1.000 -0.8847912E-01 ( -2.408eV) occ=1.000 -0.9072513E-01 ( -2.469eV) occ=1.000 -0.5316611E+00 ( -14.467eV) occ=1.000 -0.5333532E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611087E-01 ( 2.615eV) occ=1.000 0.6526418E-01 ( 1.776eV) occ=1.000 0.4545640E-01 ( 1.237eV) occ=1.000 0.2218153E-01 ( 0.604eV) occ=1.000 -0.6394308E-01 ( -1.740eV) occ=1.000 -0.1203313E+00 ( -3.274eV) occ=1.000 -0.5263776E+00 ( -14.324eV) occ=1.000 -0.5513905E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468490E-01 ( 2.577eV) occ=1.000 0.6686804E-01 ( 1.820eV) occ=1.000 0.5139068E-01 ( 1.398eV) occ=1.000 0.1518538E-01 ( 0.413eV) occ=1.000 -0.6521806E-01 ( -1.775eV) occ=1.000 -0.1171805E+00 ( -3.189eV) occ=1.000 -0.5267873E+00 ( -14.335eV) occ=1.000 -0.5512674E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389142E-01 ( 2.555eV) occ=1.000 0.6709566E-01 ( 1.826eV) occ=1.000 0.5118275E-01 ( 1.393eV) occ=1.000 0.1773868E-01 ( 0.483eV) occ=1.000 -0.6743368E-01 ( -1.835eV) occ=1.000 -0.1171412E+00 ( -3.188eV) occ=1.000 -0.5268391E+00 ( -14.336eV) occ=1.000 -0.5510545E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056777E+00 ( 2.876eV) occ=1.000 0.1046895E+00 ( 2.849eV) occ=1.000 0.8308327E-01 ( 2.261eV) occ=1.000 0.8258279E-01 ( 2.247eV) occ=1.000 -0.3903276E-01 ( -1.062eV) occ=1.000 -0.1413238E+00 ( -3.846eV) occ=1.000 -0.5295837E+00 ( -14.411eV) occ=1.000 -0.5725443E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9611747E-01 ( 2.616eV) occ=1.000 0.6528800E-01 ( 1.777eV) occ=1.000 0.4554010E-01 ( 1.239eV) occ=1.000 0.2210712E-01 ( 0.602eV) occ=1.000 -0.6387692E-01 ( -1.738eV) occ=1.000 -0.1203852E+00 ( -3.276eV) occ=1.000 -0.5263020E+00 ( -14.322eV) occ=1.000 -0.5514671E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9639957E-01 ( 2.623eV) occ=1.000 0.6544008E-01 ( 1.781eV) occ=1.000 0.4685022E-01 ( 1.275eV) occ=1.000 0.2045836E-01 ( 0.557eV) occ=1.000 -0.6284855E-01 ( -1.710eV) occ=1.000 -0.1209107E+00 ( -3.290eV) occ=1.000 -0.5252609E+00 ( -14.293eV) occ=1.000 -0.5524879E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385265E-01 ( 2.554eV) occ=1.000 0.6710362E-01 ( 1.826eV) occ=1.000 0.5117133E-01 ( 1.392eV) occ=1.000 0.1788620E-01 ( 0.487eV) occ=1.000 -0.6753753E-01 ( -1.838eV) occ=1.000 -0.1171588E+00 ( -3.188eV) occ=1.000 -0.5268260E+00 ( -14.336eV) occ=1.000 -0.5510501E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674925E-01 ( 1.544eV) occ=1.000 0.4494770E-01 ( 1.223eV) occ=1.000 0.4269676E-01 ( 1.162eV) occ=1.000 0.2346645E-02 ( 0.064eV) occ=1.000 -0.8849751E-01 ( -2.408eV) occ=1.000 -0.9070839E-01 ( -2.468eV) occ=1.000 -0.5316668E+00 ( -14.468eV) occ=1.000 -0.5333479E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034204E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 -0.00001 -0.00011) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00001 -0.00010 ) 2 O ( 0.00015 -0.00025 0.00010 ) 3 O ( -0.00016 0.00026 0.00003 ) 4 H ( 0.00006 0.00001 0.00025 ) 5 H ( 0.00005 0.00005 0.00010 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.533244E-03 |F|/nion = 0.106649E-03 max|Fatom|= 0.311047E-03 ( 0.016eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 -0.00002 -0.00001 ) ( -0.00001 -0.00002 0.00000 ) ( -0.00003 -0.00001 0.00003 ) =================================================== |S| = 0.51535E-04 pressure = 0.993E-07 au = 0.292E-04 Mbar = 0.292E-02 GPa = 0.288E+02 atm dE/da = 0.00000 dE/db = -0.00002 dE/dc = 0.00003 dE/dalpha = 0.00006 dE/dbeta = 0.00015 dE/dgamma = 0.00010 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.266848E+01 main loop : 0.353515E+01 epilogue : 0.397772E+00 total : 0.660141E+01 cputime/step: 0.130932E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.109292E+00 0.404784E-02 dot products : 0.646176E+00 0.239325E-01 geodesic : 0.721617E-01 0.267265E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143188E+00 0.530324E-02 local pseudopotentials : 0.152421E-02 0.564522E-04 non-local pseudopotentials : 0.708365E-01 0.262358E-02 hartree potentials : 0.210619E-02 0.780070E-04 ion-ion interaction : 0.197170E-01 0.730258E-03 structure factors : 0.265095E-02 0.981833E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.102434E+00 0.379385E-02 queue fft : 0.458053E+00 0.169649E-01 queue fft (serial) : 0.108025E+00 0.400093E-02 queue fft (message passing): 0.340830E+00 0.126233E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:43 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 105 -34.39034204 -4.7D-07 0.00212 0.00088 0.00004 0.00013 1209.9 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:43 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.535 beta= 89.500 gamma= 120.044 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64302166 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:46 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033476E+02 -0.24750E-05 0.13254E-03 20 -0.3439034153E+02 -0.85861E-07 0.34117E-06 30 -0.3439034160E+02 -0.63348E-07 0.72251E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:47 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034160E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066018946E+01 ( -0.25825E+00/electron) hartree energy : 0.1088538749E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632806218E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374455694E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430809553E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159689045E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959069791E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177077499E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093842800E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120455219E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675185E-01 ( 1.544eV) occ=1.000 0.4492826E-01 ( 1.223eV) occ=1.000 0.4272546E-01 ( 1.163eV) occ=1.000 0.2362982E-02 ( 0.064eV) occ=1.000 -0.8850947E-01 ( -2.408eV) occ=1.000 -0.9070090E-01 ( -2.468eV) occ=1.000 -0.5316681E+00 ( -14.468eV) occ=1.000 -0.5333583E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9612333E-01 ( 2.616eV) occ=1.000 0.6528607E-01 ( 1.777eV) occ=1.000 0.4546601E-01 ( 1.237eV) occ=1.000 0.2218620E-01 ( 0.604eV) occ=1.000 -0.6397979E-01 ( -1.741eV) occ=1.000 -0.1203156E+00 ( -3.274eV) occ=1.000 -0.5263752E+00 ( -14.324eV) occ=1.000 -0.5514034E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9467998E-01 ( 2.576eV) occ=1.000 0.6688184E-01 ( 1.820eV) occ=1.000 0.5140720E-01 ( 1.399eV) occ=1.000 0.1521758E-01 ( 0.414eV) occ=1.000 -0.6531224E-01 ( -1.777eV) occ=1.000 -0.1171202E+00 ( -3.187eV) occ=1.000 -0.5267870E+00 ( -14.335eV) occ=1.000 -0.5512792E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390731E-01 ( 2.555eV) occ=1.000 0.6712276E-01 ( 1.827eV) occ=1.000 0.5117725E-01 ( 1.393eV) occ=1.000 0.1771943E-01 ( 0.482eV) occ=1.000 -0.6739476E-01 ( -1.834eV) occ=1.000 -0.1171755E+00 ( -3.189eV) occ=1.000 -0.5268335E+00 ( -14.336eV) occ=1.000 -0.5510691E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056682E+00 ( 2.875eV) occ=1.000 0.1047130E+00 ( 2.849eV) occ=1.000 0.8311398E-01 ( 2.262eV) occ=1.000 0.8260518E-01 ( 2.248eV) occ=1.000 -0.3906496E-01 ( -1.063eV) occ=1.000 -0.1413197E+00 ( -3.846eV) occ=1.000 -0.5295760E+00 ( -14.411eV) occ=1.000 -0.5725593E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613426E-01 ( 2.616eV) occ=1.000 0.6531155E-01 ( 1.777eV) occ=1.000 0.4556188E-01 ( 1.240eV) occ=1.000 0.2209615E-01 ( 0.601eV) occ=1.000 -0.6393602E-01 ( -1.740eV) occ=1.000 -0.1203513E+00 ( -3.275eV) occ=1.000 -0.5263068E+00 ( -14.322eV) occ=1.000 -0.5514734E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9639382E-01 ( 2.623eV) occ=1.000 0.6545454E-01 ( 1.781eV) occ=1.000 0.4679992E-01 ( 1.274eV) occ=1.000 0.2051940E-01 ( 0.558eV) occ=1.000 -0.6280125E-01 ( -1.709eV) occ=1.000 -0.1209524E+00 ( -3.291eV) occ=1.000 -0.5252505E+00 ( -14.293eV) occ=1.000 -0.5525073E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386703E-01 ( 2.554eV) occ=1.000 0.6712669E-01 ( 1.827eV) occ=1.000 0.5117507E-01 ( 1.393eV) occ=1.000 0.1786431E-01 ( 0.486eV) occ=1.000 -0.6751696E-01 ( -1.837eV) occ=1.000 -0.1171741E+00 ( -3.188eV) occ=1.000 -0.5268228E+00 ( -14.336eV) occ=1.000 -0.5510636E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674897E-01 ( 1.544eV) occ=1.000 0.4490798E-01 ( 1.222eV) occ=1.000 0.4274358E-01 ( 1.163eV) occ=1.000 0.2363300E-02 ( 0.064eV) occ=1.000 -0.8850315E-01 ( -2.408eV) occ=1.000 -0.9070897E-01 ( -2.468eV) occ=1.000 -0.5316718E+00 ( -14.468eV) occ=1.000 -0.5333549E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034160E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.263950E+01 main loop : 0.147983E+01 epilogue : 0.391955E+00 total : 0.451129E+01 cputime/step: 0.302007E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.179811E+00 0.366962E-02 dot products : 0.353617E+00 0.721668E-02 geodesic : 0.137113E+00 0.279823E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.252043E+00 0.514373E-02 local pseudopotentials : 0.123978E-03 0.253016E-05 non-local pseudopotentials : 0.816326E-01 0.166597E-02 hartree potentials : 0.371933E-02 0.759047E-04 ion-ion interaction : 0.543904E-02 0.111001E-03 structure factors : 0.399565E-02 0.815439E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.169339E+00 0.345591E-02 queue fft : 0.828408E+00 0.169063E-01 queue fft (serial) : 0.195939E+00 0.399875E-02 queue fft (message passing): 0.615598E+00 0.125632E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:48 2012 <<< Line search: step= 0.70 grad=-3.2D-06 hess= 5.4D-06 energy= -34.390342 mode=bracket new step= 0.29 predicted energy= -34.390343 -------- Step 106 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02112814 -0.04192288 4.48657020 2 O 8.0000 0.88547640 1.54527332 1.03883029 3 O 8.0000 1.80183519 -0.04978088 3.44793040 4 H 1.0000 0.88849073 1.52858070 1.98357577 5 H 1.0000 1.79020874 -0.03748530 2.50278358 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.535 beta= 89.501 gamma= 120.045 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:48 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.535 beta= 89.501 gamma= 120.045 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64301934 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:50 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034019E+02 -0.81223E-06 0.45280E-04 20 -0.3439034214E+02 -0.74847E-07 0.92343E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:52 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034214E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066038345E+01 ( -0.25825E+00/electron) hartree energy : 0.1088561138E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632824647E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374431442E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430807682E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159707910E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958954876E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2177122276E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093844665E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120309883E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675174E-01 ( 1.544eV) occ=1.000 0.4493546E-01 ( 1.223eV) occ=1.000 0.4271449E-01 ( 1.162eV) occ=1.000 0.2354117E-02 ( 0.064eV) occ=1.000 -0.8849319E-01 ( -2.408eV) occ=1.000 -0.9071353E-01 ( -2.468eV) occ=1.000 -0.5316693E+00 ( -14.468eV) occ=1.000 -0.5333522E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611533E-01 ( 2.615eV) occ=1.000 0.6527439E-01 ( 1.776eV) occ=1.000 0.4546002E-01 ( 1.237eV) occ=1.000 0.2218421E-01 ( 0.604eV) occ=1.000 -0.6395841E-01 ( -1.740eV) occ=1.000 -0.1203246E+00 ( -3.274eV) occ=1.000 -0.5263779E+00 ( -14.324eV) occ=1.000 -0.5513967E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9468213E-01 ( 2.576eV) occ=1.000 0.6687515E-01 ( 1.820eV) occ=1.000 0.5139719E-01 ( 1.399eV) occ=1.000 0.1519928E-01 ( 0.414eV) occ=1.000 -0.6525743E-01 ( -1.776eV) occ=1.000 -0.1171552E+00 ( -3.188eV) occ=1.000 -0.5267884E+00 ( -14.335eV) occ=1.000 -0.5512732E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389709E-01 ( 2.555eV) occ=1.000 0.6710818E-01 ( 1.826eV) occ=1.000 0.5118022E-01 ( 1.393eV) occ=1.000 0.1773122E-01 ( 0.482eV) occ=1.000 -0.6741733E-01 ( -1.835eV) occ=1.000 -0.1171555E+00 ( -3.188eV) occ=1.000 -0.5268380E+00 ( -14.336eV) occ=1.000 -0.5510614E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056728E+00 ( 2.876eV) occ=1.000 0.1046980E+00 ( 2.849eV) occ=1.000 0.8309756E-01 ( 2.261eV) occ=1.000 0.8259373E-01 ( 2.248eV) occ=1.000 -0.3904648E-01 ( -1.063eV) occ=1.000 -0.1413220E+00 ( -3.846eV) occ=1.000 -0.5295815E+00 ( -14.411eV) occ=1.000 -0.5725515E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612366E-01 ( 2.616eV) occ=1.000 0.6529890E-01 ( 1.777eV) occ=1.000 0.4554839E-01 ( 1.239eV) occ=1.000 0.2210390E-01 ( 0.601eV) occ=1.000 -0.6390181E-01 ( -1.739eV) occ=1.000 -0.1203709E+00 ( -3.275eV) occ=1.000 -0.5263053E+00 ( -14.322eV) occ=1.000 -0.5514706E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9639657E-01 ( 2.623eV) occ=1.000 0.6544734E-01 ( 1.781eV) occ=1.000 0.4682848E-01 ( 1.274eV) occ=1.000 0.2048471E-01 ( 0.557eV) occ=1.000 -0.6282891E-01 ( -1.710eV) occ=1.000 -0.1209280E+00 ( -3.291eV) occ=1.000 -0.5252578E+00 ( -14.293eV) occ=1.000 -0.5524968E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385775E-01 ( 2.554eV) occ=1.000 0.6711448E-01 ( 1.826eV) occ=1.000 0.5117245E-01 ( 1.392eV) occ=1.000 0.1787787E-01 ( 0.486eV) occ=1.000 -0.6752911E-01 ( -1.838eV) occ=1.000 -0.1171650E+00 ( -3.188eV) occ=1.000 -0.5268259E+00 ( -14.336eV) occ=1.000 -0.5510565E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674886E-01 ( 1.544eV) occ=1.000 0.4492289E-01 ( 1.222eV) occ=1.000 0.4272483E-01 ( 1.163eV) occ=1.000 0.2354344E-02 ( 0.064eV) occ=1.000 -0.8850110E-01 ( -2.408eV) occ=1.000 -0.9070730E-01 ( -2.468eV) occ=1.000 -0.5316741E+00 ( -14.468eV) occ=1.000 -0.5333476E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034214E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 0.00000 -0.00004) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00001 0.00006 ) 2 O ( 0.00014 -0.00025 -0.00014 ) 3 O ( -0.00015 0.00026 0.00003 ) 4 H ( 0.00006 -0.00001 0.00032 ) 5 H ( 0.00003 0.00004 0.00014 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.570599E-03 |F|/nion = 0.114120E-03 max|Fatom|= 0.329201E-03 ( 0.017eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00002 -0.00001 ) ( -0.00002 0.00000 0.00000 ) ( -0.00002 -0.00001 0.00003 ) =================================================== |S| = 0.52459E-04 pressure = 0.751E-05 au = 0.221E-02 Mbar = 0.221E+00 GPa = 0.218E+04 atm dE/da = 0.00001 dE/db = 0.00000 dE/dc = 0.00003 dE/dalpha = 0.00007 dE/dbeta = 0.00014 dE/dgamma = 0.00012 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258820E+01 main loop : 0.394387E+01 epilogue : 0.390506E+00 total : 0.692258E+01 cputime/step: 0.101125E+00 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.152490E+00 0.391000E-02 dot products : 0.712983E+00 0.182816E-01 geodesic : 0.111266E+00 0.285298E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.204593E+00 0.524597E-02 local pseudopotentials : 0.152326E-02 0.390579E-04 non-local pseudopotentials : 0.896363E-01 0.229837E-02 hartree potentials : 0.307345E-02 0.788065E-04 ion-ion interaction : 0.191209E-01 0.490280E-03 structure factors : 0.330494E-02 0.847420E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.142746E+00 0.366015E-02 queue fft : 0.662714E+00 0.169927E-01 queue fft (serial) : 0.156075E+00 0.400192E-02 queue fft (message passing): 0.493283E+00 0.126483E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:55 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 106 -34.39034214 -9.4D-08 0.00274 0.00096 0.00010 0.00025 1221.3 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:55 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.534 beta= 89.499 gamma= 120.043 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64302472 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:25:57 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033737E+02 -0.16346E-05 0.93243E-04 20 -0.3439034163E+02 -0.55127E-07 0.22620E-06 30 -0.3439034167E+02 -0.40328E-07 0.46858E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:25:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034167E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066054790E+01 ( -0.25826E+00/electron) hartree energy : 0.1088545479E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632798964E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374445117E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430804579E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159694595E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959031552E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177090958E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093841804E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120405147E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674989E-01 ( 1.544eV) occ=1.000 0.4491144E-01 ( 1.222eV) occ=1.000 0.4273805E-01 ( 1.163eV) occ=1.000 0.2358485E-02 ( 0.064eV) occ=1.000 -0.8852879E-01 ( -2.409eV) occ=1.000 -0.9068433E-01 ( -2.468eV) occ=1.000 -0.5316657E+00 ( -14.467eV) occ=1.000 -0.5333634E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9612311E-01 ( 2.616eV) occ=1.000 0.6527990E-01 ( 1.776eV) occ=1.000 0.4547503E-01 ( 1.237eV) occ=1.000 0.2217411E-01 ( 0.603eV) occ=1.000 -0.6398850E-01 ( -1.741eV) occ=1.000 -0.1203115E+00 ( -3.274eV) occ=1.000 -0.5263765E+00 ( -14.324eV) occ=1.000 -0.5514049E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9466463E-01 ( 2.576eV) occ=1.000 0.6687083E-01 ( 1.820eV) occ=1.000 0.5140922E-01 ( 1.399eV) occ=1.000 0.1524592E-01 ( 0.415eV) occ=1.000 -0.6535719E-01 ( -1.778eV) occ=1.000 -0.1170981E+00 ( -3.186eV) occ=1.000 -0.5267933E+00 ( -14.335eV) occ=1.000 -0.5512753E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391487E-01 ( 2.556eV) occ=1.000 0.6711914E-01 ( 1.826eV) occ=1.000 0.5116947E-01 ( 1.392eV) occ=1.000 0.1770055E-01 ( 0.482eV) occ=1.000 -0.6736748E-01 ( -1.833eV) occ=1.000 -0.1171932E+00 ( -3.189eV) occ=1.000 -0.5268316E+00 ( -14.336eV) occ=1.000 -0.5510732E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056500E+00 ( 2.875eV) occ=1.000 0.1047268E+00 ( 2.850eV) occ=1.000 0.8310666E-01 ( 2.261eV) occ=1.000 0.8259720E-01 ( 2.248eV) occ=1.000 -0.3906306E-01 ( -1.063eV) occ=1.000 -0.1413215E+00 ( -3.846eV) occ=1.000 -0.5295783E+00 ( -14.411eV) occ=1.000 -0.5725590E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614099E-01 ( 2.616eV) occ=1.000 0.6530724E-01 ( 1.777eV) occ=1.000 0.4557473E-01 ( 1.240eV) occ=1.000 0.2206754E-01 ( 0.600eV) occ=1.000 -0.6394323E-01 ( -1.740eV) occ=1.000 -0.1203432E+00 ( -3.275eV) occ=1.000 -0.5263093E+00 ( -14.322eV) occ=1.000 -0.5514740E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637883E-01 ( 2.623eV) occ=1.000 0.6544326E-01 ( 1.781eV) occ=1.000 0.4678214E-01 ( 1.273eV) occ=1.000 0.2054540E-01 ( 0.559eV) occ=1.000 -0.6278770E-01 ( -1.709eV) occ=1.000 -0.1209685E+00 ( -3.292eV) occ=1.000 -0.5252525E+00 ( -14.293eV) occ=1.000 -0.5525068E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386866E-01 ( 2.554eV) occ=1.000 0.6712064E-01 ( 1.826eV) occ=1.000 0.5117082E-01 ( 1.392eV) occ=1.000 0.1785478E-01 ( 0.486eV) occ=1.000 -0.6750285E-01 ( -1.837eV) occ=1.000 -0.1171842E+00 ( -3.189eV) occ=1.000 -0.5268241E+00 ( -14.336eV) occ=1.000 -0.5510649E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674760E-01 ( 1.544eV) occ=1.000 0.4489106E-01 ( 1.222eV) occ=1.000 0.4275640E-01 ( 1.163eV) occ=1.000 0.2358719E-02 ( 0.064eV) occ=1.000 -0.8851436E-01 ( -2.409eV) occ=1.000 -0.9070090E-01 ( -2.468eV) occ=1.000 -0.5316666E+00 ( -14.467eV) occ=1.000 -0.5333627E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439034167E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259885E+01 main loop : 0.147852E+01 epilogue : 0.394678E+00 total : 0.447205E+01 cputime/step: 0.301740E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.178711E+00 0.364717E-02 dot products : 0.369225E+00 0.753520E-02 geodesic : 0.137796E+00 0.281217E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.251607E+00 0.513484E-02 local pseudopotentials : 0.122070E-03 0.249123E-05 non-local pseudopotentials : 0.817266E-01 0.166789E-02 hartree potentials : 0.371885E-02 0.758950E-04 ion-ion interaction : 0.539589E-02 0.110120E-03 structure factors : 0.326657E-02 0.666646E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168592E+00 0.344066E-02 queue fft : 0.829145E+00 0.169213E-01 queue fft (serial) : 0.197434E+00 0.402927E-02 queue fft (message passing): 0.614943E+00 0.125499E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:25:59 2012 <<< Line search: step= 0.90 grad=-1.7D-06 hess= 2.5D-06 energy= -34.390342 mode=bracket new step= 0.35 predicted energy= -34.390342 -------- Step 107 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00028463 0.00000356 0.00006449 2 O 8.0000 0.88572969 1.54527519 1.03962867 3 O 8.0000 1.80194094 -0.04950467 3.44859065 4 H 1.0000 0.88842697 1.52865161 1.98432501 5 H 1.0000 1.79036808 -0.03766029 2.50340953 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.535 beta= 89.500 gamma= 120.044 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:25:59 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.535 beta= 89.500 gamma= 120.044 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64302141 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:02 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034060E+02 -0.64231E-06 0.35275E-04 20 -0.3439034209E+02 -0.81272E-07 0.72053E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:03 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034209E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066043360E+01 ( -0.25826E+00/electron) hartree energy : 0.1088555284E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632815129E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374436686E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430806516E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159702952E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958984391E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2177110567E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093843610E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120345992E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675087E-01 ( 1.544eV) occ=1.000 0.4492002E-01 ( 1.222eV) occ=1.000 0.4272994E-01 ( 1.163eV) occ=1.000 0.2356210E-02 ( 0.064eV) occ=1.000 -0.8850865E-01 ( -2.408eV) occ=1.000 -0.9070043E-01 ( -2.468eV) occ=1.000 -0.5316741E+00 ( -14.468eV) occ=1.000 -0.5333502E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611787E-01 ( 2.616eV) occ=1.000 0.6527724E-01 ( 1.776eV) occ=1.000 0.4546553E-01 ( 1.237eV) occ=1.000 0.2218076E-01 ( 0.604eV) occ=1.000 -0.6396996E-01 ( -1.741eV) occ=1.000 -0.1203195E+00 ( -3.274eV) occ=1.000 -0.5263777E+00 ( -14.324eV) occ=1.000 -0.5513994E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9467484E-01 ( 2.576eV) occ=1.000 0.6687435E-01 ( 1.820eV) occ=1.000 0.5140156E-01 ( 1.399eV) occ=1.000 0.1521780E-01 ( 0.414eV) occ=1.000 -0.6529599E-01 ( -1.777eV) occ=1.000 -0.1171330E+00 ( -3.187eV) occ=1.000 -0.5267907E+00 ( -14.335eV) occ=1.000 -0.5512736E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390337E-01 ( 2.555eV) occ=1.000 0.6711328E-01 ( 1.826eV) occ=1.000 0.5117586E-01 ( 1.393eV) occ=1.000 0.1771969E-01 ( 0.482eV) occ=1.000 -0.6739795E-01 ( -1.834eV) occ=1.000 -0.1171700E+00 ( -3.188eV) occ=1.000 -0.5268359E+00 ( -14.336eV) occ=1.000 -0.5510655E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056633E+00 ( 2.875eV) occ=1.000 0.1047084E+00 ( 2.849eV) occ=1.000 0.8310216E-01 ( 2.261eV) occ=1.000 0.8259612E-01 ( 2.248eV) occ=1.000 -0.3905292E-01 ( -1.063eV) occ=1.000 -0.1413217E+00 ( -3.846eV) occ=1.000 -0.5295805E+00 ( -14.411eV) occ=1.000 -0.5725541E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612985E-01 ( 2.616eV) occ=1.000 0.6530289E-01 ( 1.777eV) occ=1.000 0.4555818E-01 ( 1.240eV) occ=1.000 0.2209048E-01 ( 0.601eV) occ=1.000 -0.6391788E-01 ( -1.739eV) occ=1.000 -0.1203601E+00 ( -3.275eV) occ=1.000 -0.5263072E+00 ( -14.322eV) occ=1.000 -0.5514714E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9638926E-01 ( 2.623eV) occ=1.000 0.6544655E-01 ( 1.781eV) occ=1.000 0.4681014E-01 ( 1.274eV) occ=1.000 0.2050878E-01 ( 0.558eV) occ=1.000 -0.6281297E-01 ( -1.709eV) occ=1.000 -0.1209435E+00 ( -3.291eV) occ=1.000 -0.5252561E+00 ( -14.293eV) occ=1.000 -0.5525003E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386141E-01 ( 2.554eV) occ=1.000 0.6711769E-01 ( 1.826eV) occ=1.000 0.5117149E-01 ( 1.392eV) occ=1.000 0.1786950E-01 ( 0.486eV) occ=1.000 -0.6751905E-01 ( -1.837eV) occ=1.000 -0.1171723E+00 ( -3.188eV) occ=1.000 -0.5268256E+00 ( -14.336eV) occ=1.000 -0.5510593E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674821E-01 ( 1.544eV) occ=1.000 0.4490455E-01 ( 1.222eV) occ=1.000 0.4274325E-01 ( 1.163eV) occ=1.000 0.2356440E-02 ( 0.064eV) occ=1.000 -0.8850791E-01 ( -2.408eV) occ=1.000 -0.9070303E-01 ( -2.468eV) occ=1.000 -0.5316775E+00 ( -14.468eV) occ=1.000 -0.5333471E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034209E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00002) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00000 0.00020 ) 2 O ( 0.00013 -0.00025 -0.00028 ) 3 O ( -0.00015 0.00024 -0.00005 ) 4 H ( 0.00006 -0.00003 0.00033 ) 5 H ( 0.00002 0.00005 0.00012 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.636253E-03 |F|/nion = 0.127251E-03 max|Fatom|= 0.390998E-03 ( 0.020eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00002 -0.00001 ) ( -0.00003 0.00000 0.00000 ) ( -0.00002 -0.00001 0.00003 ) =================================================== |S| = 0.53123E-04 pressure = 0.113E-04 au = 0.331E-02 Mbar = 0.331E+00 GPa = 0.327E+04 atm dE/da = 0.00001 dE/db = 0.00000 dE/dc = 0.00003 dE/dalpha = 0.00007 dE/dbeta = 0.00010 dE/dgamma = 0.00014 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258464E+01 main loop : 0.382064E+01 epilogue : 0.397769E+00 total : 0.680305E+01 cputime/step: 0.103261E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.145171E+00 0.392353E-02 dot products : 0.696485E+00 0.188239E-01 geodesic : 0.104799E+00 0.283240E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.194342E+00 0.525249E-02 local pseudopotentials : 0.229597E-02 0.620533E-04 non-local pseudopotentials : 0.858831E-01 0.232117E-02 hartree potentials : 0.290155E-02 0.784204E-04 ion-ion interaction : 0.190990E-01 0.516189E-03 structure factors : 0.320361E-02 0.865839E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.135264E+00 0.365579E-02 queue fft : 0.627985E+00 0.169726E-01 queue fft (serial) : 0.148886E+00 0.402394E-02 queue fft (message passing): 0.466408E+00 0.126056E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:06 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 107 -34.39034209 5.1D-08 0.00278 0.00110 0.00008 0.00018 1232.6 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:06 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.533 beta= 89.499 gamma= 120.042 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64302817 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:09 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034152E+02 -0.33281E-06 0.20622E-04 20 -0.3439034216E+02 -0.84566E-07 0.28093E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034216E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066062970E+01 ( -0.25826E+00/electron) hartree energy : 0.1088554102E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632776605E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374434861E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430790004E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159700668E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958923340E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2177108204E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093838704E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120308631E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674768E-01 ( 1.544eV) occ=1.000 0.4489151E-01 ( 1.222eV) occ=1.000 0.4275376E-01 ( 1.163eV) occ=1.000 0.2351470E-02 ( 0.064eV) occ=1.000 -0.8853842E-01 ( -2.409eV) occ=1.000 -0.9067124E-01 ( -2.467eV) occ=1.000 -0.5316708E+00 ( -14.468eV) occ=1.000 -0.5333485E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611765E-01 ( 2.616eV) occ=1.000 0.6527136E-01 ( 1.776eV) occ=1.000 0.4547749E-01 ( 1.238eV) occ=1.000 0.2216733E-01 ( 0.603eV) occ=1.000 -0.6398266E-01 ( -1.741eV) occ=1.000 -0.1203116E+00 ( -3.274eV) occ=1.000 -0.5263743E+00 ( -14.323eV) occ=1.000 -0.5513980E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9465112E-01 ( 2.576eV) occ=1.000 0.6685889E-01 ( 1.819eV) occ=1.000 0.5140590E-01 ( 1.399eV) occ=1.000 0.1526024E-01 ( 0.415eV) occ=1.000 -0.6536230E-01 ( -1.779eV) occ=1.000 -0.1170964E+00 ( -3.186eV) occ=1.000 -0.5267942E+00 ( -14.335eV) occ=1.000 -0.5512640E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391612E-01 ( 2.556eV) occ=1.000 0.6711177E-01 ( 1.826eV) occ=1.000 0.5116488E-01 ( 1.392eV) occ=1.000 0.1768954E-01 ( 0.481eV) occ=1.000 -0.6735409E-01 ( -1.833eV) occ=1.000 -0.1171950E+00 ( -3.189eV) occ=1.000 -0.5268275E+00 ( -14.336eV) occ=1.000 -0.5510682E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056356E+00 ( 2.875eV) occ=1.000 0.1047291E+00 ( 2.850eV) occ=1.000 0.8309594E-01 ( 2.261eV) occ=1.000 0.8258684E-01 ( 2.247eV) occ=1.000 -0.3905104E-01 ( -1.063eV) occ=1.000 -0.1413209E+00 ( -3.846eV) occ=1.000 -0.5295777E+00 ( -14.411eV) occ=1.000 -0.5725505E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614151E-01 ( 2.616eV) occ=1.000 0.6530026E-01 ( 1.777eV) occ=1.000 0.4557765E-01 ( 1.240eV) occ=1.000 0.2204833E-01 ( 0.600eV) occ=1.000 -0.6392942E-01 ( -1.740eV) occ=1.000 -0.1203445E+00 ( -3.275eV) occ=1.000 -0.5263056E+00 ( -14.322eV) occ=1.000 -0.5514686E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636610E-01 ( 2.622eV) occ=1.000 0.6543065E-01 ( 1.780eV) occ=1.000 0.4678288E-01 ( 1.273eV) occ=1.000 0.2055080E-01 ( 0.559eV) occ=1.000 -0.6279188E-01 ( -1.709eV) occ=1.000 -0.1209644E+00 ( -3.292eV) occ=1.000 -0.5252534E+00 ( -14.293eV) occ=1.000 -0.5524956E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386388E-01 ( 2.554eV) occ=1.000 0.6711214E-01 ( 1.826eV) occ=1.000 0.5116669E-01 ( 1.392eV) occ=1.000 0.1785630E-01 ( 0.486eV) occ=1.000 -0.6749963E-01 ( -1.837eV) occ=1.000 -0.1171834E+00 ( -3.189eV) occ=1.000 -0.5268228E+00 ( -14.336eV) occ=1.000 -0.5510574E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674597E-01 ( 1.544eV) occ=1.000 0.4487535E-01 ( 1.221eV) occ=1.000 0.4276796E-01 ( 1.164eV) occ=1.000 0.2351572E-02 ( 0.064eV) occ=1.000 -0.8852281E-01 ( -2.409eV) occ=1.000 -0.9068933E-01 ( -2.468eV) occ=1.000 -0.5316696E+00 ( -14.468eV) occ=1.000 -0.5333499E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034216E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258492E+01 main loop : 0.997678E+00 epilogue : 0.386815E+00 total : 0.396942E+01 cputime/step: 0.302327E-01 ( 33 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.122196E+00 0.370291E-02 dot products : 0.306693E+00 0.929372E-02 geodesic : 0.915854E-01 0.277531E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.169551E+00 0.513791E-02 local pseudopotentials : 0.123024E-03 0.372800E-05 non-local pseudopotentials : 0.545857E-01 0.165411E-02 hartree potentials : 0.253844E-02 0.769225E-04 ion-ion interaction : 0.364208E-02 0.110366E-03 structure factors : 0.232791E-02 0.705428E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.114201E+00 0.346063E-02 queue fft : 0.558343E+00 0.169195E-01 queue fft (serial) : 0.131974E+00 0.399922E-02 queue fft (message passing): 0.415195E+00 0.125817E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:10 2012 <<< Line search: step= 1.00 grad=-7.7D-07 hess= 7.0D-07 energy= -34.390342 mode=accept new step= 1.00 predicted energy= -34.390342 -------- Step 108 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00033713 0.00002012 0.00034350 2 O 8.0000 0.88622578 1.54519462 1.04042332 3 O 8.0000 1.80195184 -0.04894338 3.44942384 4 H 1.0000 0.88847208 1.52879535 1.98524710 5 H 1.0000 1.79057595 -0.03775687 2.50429051 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.665 -1.542 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.042 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.533 beta= 89.499 gamma= 120.042 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:10 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.533 beta= 89.499 gamma= 120.042 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64302817 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034220E+02 -0.36354E-07 0.61179E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:11 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034220E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066062841E+01 ( -0.25826E+00/electron) hartree energy : 0.1088554120E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632776660E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374434861E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430790012E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159700673E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958923245E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2177108240E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093838711E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120308492E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674769E-01 ( 1.544eV) occ=1.000 0.4489156E-01 ( 1.222eV) occ=1.000 0.4275372E-01 ( 1.163eV) occ=1.000 0.2351473E-02 ( 0.064eV) occ=1.000 -0.8853841E-01 ( -2.409eV) occ=1.000 -0.9067124E-01 ( -2.467eV) occ=1.000 -0.5316707E+00 ( -14.468eV) occ=1.000 -0.5333485E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611767E-01 ( 2.616eV) occ=1.000 0.6527136E-01 ( 1.776eV) occ=1.000 0.4547751E-01 ( 1.238eV) occ=1.000 0.2216734E-01 ( 0.603eV) occ=1.000 -0.6398266E-01 ( -1.741eV) occ=1.000 -0.1203116E+00 ( -3.274eV) occ=1.000 -0.5263743E+00 ( -14.323eV) occ=1.000 -0.5513980E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9465115E-01 ( 2.576eV) occ=1.000 0.6685890E-01 ( 1.819eV) occ=1.000 0.5140589E-01 ( 1.399eV) occ=1.000 0.1526025E-01 ( 0.415eV) occ=1.000 -0.6536231E-01 ( -1.779eV) occ=1.000 -0.1170964E+00 ( -3.186eV) occ=1.000 -0.5267942E+00 ( -14.335eV) occ=1.000 -0.5512640E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391613E-01 ( 2.556eV) occ=1.000 0.6711176E-01 ( 1.826eV) occ=1.000 0.5116490E-01 ( 1.392eV) occ=1.000 0.1768954E-01 ( 0.481eV) occ=1.000 -0.6735408E-01 ( -1.833eV) occ=1.000 -0.1171950E+00 ( -3.189eV) occ=1.000 -0.5268274E+00 ( -14.336eV) occ=1.000 -0.5510682E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056356E+00 ( 2.875eV) occ=1.000 0.1047291E+00 ( 2.850eV) occ=1.000 0.8309593E-01 ( 2.261eV) occ=1.000 0.8258685E-01 ( 2.247eV) occ=1.000 -0.3905103E-01 ( -1.063eV) occ=1.000 -0.1413209E+00 ( -3.846eV) occ=1.000 -0.5295777E+00 ( -14.411eV) occ=1.000 -0.5725505E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614152E-01 ( 2.616eV) occ=1.000 0.6530025E-01 ( 1.777eV) occ=1.000 0.4557769E-01 ( 1.240eV) occ=1.000 0.2204832E-01 ( 0.600eV) occ=1.000 -0.6392942E-01 ( -1.740eV) occ=1.000 -0.1203445E+00 ( -3.275eV) occ=1.000 -0.5263056E+00 ( -14.322eV) occ=1.000 -0.5514686E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636613E-01 ( 2.622eV) occ=1.000 0.6543066E-01 ( 1.780eV) occ=1.000 0.4678286E-01 ( 1.273eV) occ=1.000 0.2055081E-01 ( 0.559eV) occ=1.000 -0.6279186E-01 ( -1.709eV) occ=1.000 -0.1209644E+00 ( -3.292eV) occ=1.000 -0.5252534E+00 ( -14.293eV) occ=1.000 -0.5524956E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386389E-01 ( 2.554eV) occ=1.000 0.6711214E-01 ( 1.826eV) occ=1.000 0.5116671E-01 ( 1.392eV) occ=1.000 0.1785630E-01 ( 0.486eV) occ=1.000 -0.6749963E-01 ( -1.837eV) occ=1.000 -0.1171834E+00 ( -3.189eV) occ=1.000 -0.5268228E+00 ( -14.336eV) occ=1.000 -0.5510573E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674598E-01 ( 1.544eV) occ=1.000 0.4487540E-01 ( 1.221eV) occ=1.000 0.4276793E-01 ( 1.164eV) occ=1.000 0.2351576E-02 ( 0.064eV) occ=1.000 -0.8852279E-01 ( -2.409eV) occ=1.000 -0.9068935E-01 ( -2.468eV) occ=1.000 -0.5316695E+00 ( -14.468eV) occ=1.000 -0.5333500E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034220E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00002 -0.00009) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00003 0.00039 ) 2 O ( 0.00002 -0.00019 -0.00037 ) 3 O ( -0.00008 0.00014 -0.00023 ) 4 H ( 0.00009 -0.00002 0.00020 ) 5 H ( 0.00002 0.00009 0.00004 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.683644E-03 |F|/nion = 0.136729E-03 max|Fatom|= 0.419246E-03 ( 0.022eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 -0.00003 0.00000 ) ( -0.00003 0.00001 -0.00001 ) ( 0.00000 -0.00001 0.00005 ) =================================================== |S| = 0.67496E-04 pressure = 0.149E-04 au = 0.439E-02 Mbar = 0.439E+00 GPa = 0.433E+04 atm dE/da = 0.00001 dE/db = 0.00001 dE/dc = 0.00005 dE/dalpha = 0.00004 dE/dbeta = 0.00000 dE/dgamma = 0.00019 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.894344E+00 main loop : 0.285771E+01 epilogue : 0.385558E+00 total : 0.413761E+01 cputime/step: 0.571542E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.281360E-01 0.562720E-02 dot products : 0.388319E+00 0.776638E-01 geodesic : 0.661635E-02 0.132327E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.305448E-01 0.610895E-02 local pseudopotentials : 0.153422E-02 0.306845E-03 non-local pseudopotentials : 0.346584E-01 0.693169E-02 hartree potentials : 0.424147E-03 0.848293E-04 ion-ion interaction : 0.172989E-01 0.345979E-02 structure factors : 0.135420E-02 0.270839E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.275240E-01 0.550480E-02 queue fft : 0.847048E-01 0.169410E-01 queue fft (serial) : 0.199887E-01 0.399773E-02 queue fft (message passing): 0.630492E-01 0.126098E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:14 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 108 -34.39034220 -1.1D-07 0.00329 0.00122 0.00010 0.00021 1240.8 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.079 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.533 beta= 89.499 gamma= 120.039 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64303882 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:17 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034269E+02 -0.43668E-07 0.34452E-05 20 -0.3439034272E+02 -0.34500E-07 0.48647E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:18 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034272E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066117818E+01 ( -0.25826E+00/electron) hartree energy : 0.1088574440E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632740604E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374407932E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430770385E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159715080E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958802687E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2177148881E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093833942E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120140397E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674312E-01 ( 1.544eV) occ=1.000 0.4487023E-01 ( 1.221eV) occ=1.000 0.4276645E-01 ( 1.164eV) occ=1.000 0.2341053E-02 ( 0.064eV) occ=1.000 -0.8855545E-01 ( -2.410eV) occ=1.000 -0.9065483E-01 ( -2.467eV) occ=1.000 -0.5316778E+00 ( -14.468eV) occ=1.000 -0.5333392E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611140E-01 ( 2.615eV) occ=1.000 0.6526036E-01 ( 1.776eV) occ=1.000 0.4547935E-01 ( 1.238eV) occ=1.000 0.2215507E-01 ( 0.603eV) occ=1.000 -0.6397971E-01 ( -1.741eV) occ=1.000 -0.1203133E+00 ( -3.274eV) occ=1.000 -0.5263754E+00 ( -14.324eV) occ=1.000 -0.5513954E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9462811E-01 ( 2.575eV) occ=1.000 0.6683617E-01 ( 1.819eV) occ=1.000 0.5140122E-01 ( 1.399eV) occ=1.000 0.1528020E-01 ( 0.416eV) occ=1.000 -0.6537811E-01 ( -1.779eV) occ=1.000 -0.1170911E+00 ( -3.186eV) occ=1.000 -0.5267988E+00 ( -14.335eV) occ=1.000 -0.5512536E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391798E-01 ( 2.556eV) occ=1.000 0.6710200E-01 ( 1.826eV) occ=1.000 0.5115754E-01 ( 1.392eV) occ=1.000 0.1767109E-01 ( 0.481eV) occ=1.000 -0.6733794E-01 ( -1.832eV) occ=1.000 -0.1172011E+00 ( -3.189eV) occ=1.000 -0.5268262E+00 ( -14.336eV) occ=1.000 -0.5510679E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056118E+00 ( 2.874eV) occ=1.000 0.1047334E+00 ( 2.850eV) occ=1.000 0.8308166E-01 ( 2.261eV) occ=1.000 0.8256911E-01 ( 2.247eV) occ=1.000 -0.3904165E-01 ( -1.062eV) occ=1.000 -0.1413209E+00 ( -3.846eV) occ=1.000 -0.5295798E+00 ( -14.411eV) occ=1.000 -0.5725441E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614223E-01 ( 2.616eV) occ=1.000 0.6529098E-01 ( 1.777eV) occ=1.000 0.4558155E-01 ( 1.240eV) occ=1.000 0.2202043E-01 ( 0.599eV) occ=1.000 -0.6391803E-01 ( -1.739eV) occ=1.000 -0.1203467E+00 ( -3.275eV) occ=1.000 -0.5263050E+00 ( -14.322eV) occ=1.000 -0.5514677E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9634390E-01 ( 2.622eV) occ=1.000 0.6540725E-01 ( 1.780eV) occ=1.000 0.4677836E-01 ( 1.273eV) occ=1.000 0.2056168E-01 ( 0.560eV) occ=1.000 -0.6279858E-01 ( -1.709eV) occ=1.000 -0.1209613E+00 ( -3.292eV) occ=1.000 -0.5252579E+00 ( -14.293eV) occ=1.000 -0.5524855E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385876E-01 ( 2.554eV) occ=1.000 0.6710110E-01 ( 1.826eV) occ=1.000 0.5116033E-01 ( 1.392eV) occ=1.000 0.1785216E-01 ( 0.486eV) occ=1.000 -0.6749640E-01 ( -1.837eV) occ=1.000 -0.1171857E+00 ( -3.189eV) occ=1.000 -0.5268248E+00 ( -14.336eV) occ=1.000 -0.5510539E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674207E-01 ( 1.544eV) occ=1.000 0.4485804E-01 ( 1.221eV) occ=1.000 0.4277680E-01 ( 1.164eV) occ=1.000 0.2341010E-02 ( 0.064eV) occ=1.000 -0.8853722E-01 ( -2.409eV) occ=1.000 -0.9067594E-01 ( -2.467eV) occ=1.000 -0.5316739E+00 ( -14.468eV) occ=1.000 -0.5333433E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034272E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.298828E+01 main loop : 0.816571E+00 epilogue : 0.395758E+00 total : 0.420061E+01 cputime/step: 0.302434E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.991708E-01 0.367299E-02 dot products : 0.290407E+00 0.107558E-01 geodesic : 0.720510E-01 0.266856E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138905E+00 0.514461E-02 local pseudopotentials : 0.123024E-03 0.455644E-05 non-local pseudopotentials : 0.457761E-01 0.169541E-02 hartree potentials : 0.208187E-02 0.771063E-04 ion-ion interaction : 0.359917E-02 0.133302E-03 structure factors : 0.199008E-02 0.737066E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.959600E-01 0.355408E-02 queue fft : 0.457343E+00 0.169386E-01 queue fft (serial) : 0.108127E+00 0.400471E-02 queue fft (message passing): 0.339998E+00 0.125925E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:18 2012 <<< Line search: step= 1.00 grad=-5.4D-07 hess= 2.0D-08 energy= -34.390343 mode=restrict new step= 4.00 predicted energy= -34.390344 -------- Step 109 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00032177 0.00004982 0.00089501 2 O 8.0000 0.88691080 1.54484470 1.03890550 3 O 8.0000 1.80133336 -0.04787136 3.44895698 4 H 1.0000 0.88924230 1.52917334 1.98462356 5 H 1.0000 1.79059250 -0.03661263 2.50425416 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.530 beta= 89.499 gamma= 120.030 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:18 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.530 beta= 89.499 gamma= 120.030 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64307073 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034315E+02 -0.47272E-06 0.30889E-04 20 -0.3439034434E+02 -0.78087E-07 0.50887E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:22 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034434E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066361452E+01 ( -0.25830E+00/electron) hartree energy : 0.1088627481E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632619191E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374326478E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430705332E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159754423E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958429405E+01 ( -0.24480E+00/electron) K.S. V_Hart energy : 0.2177254961E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093817589E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119674969E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672501E-01 ( 1.544eV) occ=1.000 0.4481019E-01 ( 1.219eV) occ=1.000 0.4279042E-01 ( 1.164eV) occ=1.000 0.2305595E-02 ( 0.063eV) occ=1.000 -0.8861147E-01 ( -2.411eV) occ=1.000 -0.9061161E-01 ( -2.466eV) occ=1.000 -0.5317043E+00 ( -14.469eV) occ=1.000 -0.5333130E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9608739E-01 ( 2.615eV) occ=1.000 0.6522141E-01 ( 1.775eV) occ=1.000 0.4548063E-01 ( 1.238eV) occ=1.000 0.2211271E-01 ( 0.602eV) occ=1.000 -0.6397667E-01 ( -1.741eV) occ=1.000 -0.1203232E+00 ( -3.274eV) occ=1.000 -0.5263824E+00 ( -14.324eV) occ=1.000 -0.5513905E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9455297E-01 ( 2.573eV) occ=1.000 0.6676072E-01 ( 1.817eV) occ=1.000 0.5138301E-01 ( 1.398eV) occ=1.000 0.1533560E-01 ( 0.417eV) occ=1.000 -0.6542938E-01 ( -1.780eV) occ=1.000 -0.1170811E+00 ( -3.186eV) occ=1.000 -0.5268163E+00 ( -14.336eV) occ=1.000 -0.5512257E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391897E-01 ( 2.556eV) occ=1.000 0.6706675E-01 ( 1.825eV) occ=1.000 0.5113001E-01 ( 1.391eV) occ=1.000 0.1761084E-01 ( 0.479eV) occ=1.000 -0.6729654E-01 ( -1.831eV) occ=1.000 -0.1172236E+00 ( -3.190eV) occ=1.000 -0.5268265E+00 ( -14.336eV) occ=1.000 -0.5510697E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055349E+00 ( 2.872eV) occ=1.000 0.1047410E+00 ( 2.850eV) occ=1.000 0.8303260E-01 ( 2.259eV) occ=1.000 0.8250785E-01 ( 2.245eV) occ=1.000 -0.3901963E-01 ( -1.062eV) occ=1.000 -0.1413253E+00 ( -3.846eV) occ=1.000 -0.5295900E+00 ( -14.411eV) occ=1.000 -0.5725279E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613952E-01 ( 2.616eV) occ=1.000 0.6525745E-01 ( 1.776eV) occ=1.000 0.4558781E-01 ( 1.241eV) occ=1.000 0.2193137E-01 ( 0.597eV) occ=1.000 -0.6388927E-01 ( -1.739eV) occ=1.000 -0.1203588E+00 ( -3.275eV) occ=1.000 -0.5263072E+00 ( -14.322eV) occ=1.000 -0.5514678E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9627029E-01 ( 2.620eV) occ=1.000 0.6532983E-01 ( 1.778eV) occ=1.000 0.4676038E-01 ( 1.272eV) occ=1.000 0.2058684E-01 ( 0.560eV) occ=1.000 -0.6282645E-01 ( -1.710eV) occ=1.000 -0.1209564E+00 ( -3.291eV) occ=1.000 -0.5252755E+00 ( -14.294eV) occ=1.000 -0.5524582E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383831E-01 ( 2.553eV) occ=1.000 0.6706182E-01 ( 1.825eV) occ=1.000 0.5113613E-01 ( 1.391eV) occ=1.000 0.1783497E-01 ( 0.485eV) occ=1.000 -0.6749252E-01 ( -1.837eV) occ=1.000 -0.1171973E+00 ( -3.189eV) occ=1.000 -0.5268347E+00 ( -14.336eV) occ=1.000 -0.5510465E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672596E-01 ( 1.544eV) occ=1.000 0.4481051E-01 ( 1.219eV) occ=1.000 0.4278854E-01 ( 1.164eV) occ=1.000 0.2305117E-02 ( 0.063eV) occ=1.000 -0.8858570E-01 ( -2.411eV) occ=1.000 -0.9064146E-01 ( -2.466eV) occ=1.000 -0.5316922E+00 ( -14.468eV) occ=1.000 -0.5333251E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034434E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00025) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00002 -0.00027 ) 2 O ( -0.00002 -0.00014 0.00047 ) 3 O ( 0.00002 0.00011 0.00002 ) 4 H ( 0.00006 -0.00002 -0.00080 ) 5 H ( 0.00001 0.00007 -0.00057 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.114017E-02 |F|/nion = 0.228033E-03 max|Fatom|= 0.799642E-03 ( 0.041eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 -0.00001 0.00003 ) ( -0.00001 0.00001 -0.00002 ) ( 0.00005 -0.00001 0.00008 ) =================================================== |S| = 0.10589E-03 pressure = 0.284E-04 au = 0.835E-02 Mbar = 0.835E+00 GPa = 0.824E+04 atm dE/da = 0.00000 dE/db = 0.00001 dE/dc = 0.00008 dE/dalpha = 0.00003 dE/dbeta = -0.00031 dE/dgamma = 0.00008 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261730E+01 main loop : 0.380052E+01 epilogue : 0.395661E+00 total : 0.681348E+01 cputime/step: 0.105570E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.142055E+00 0.394596E-02 dot products : 0.712790E+00 0.197997E-01 geodesic : 0.103368E+00 0.287133E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.188989E+00 0.524971E-02 local pseudopotentials : 0.153375E-02 0.426041E-04 non-local pseudopotentials : 0.847316E-01 0.235365E-02 hartree potentials : 0.287580E-02 0.798834E-04 ion-ion interaction : 0.194781E-01 0.541058E-03 structure factors : 0.314543E-02 0.873730E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.132396E+00 0.367766E-02 queue fft : 0.610822E+00 0.169673E-01 queue fft (serial) : 0.144197E+00 0.400547E-02 queue fft (message passing): 0.454394E+00 0.126221E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:25 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 109 -34.39034434 -2.1D-06 0.00676 0.00209 0.00015 0.00035 1251.8 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:25 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.140380E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.529 beta= 89.505 gamma= 120.026 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64308485 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:28 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033377E+02 -0.24066E-05 0.13365E-03 20 -0.3439034055E+02 -0.88676E-07 0.34582E-06 30 -0.3439034062E+02 -0.65796E-07 0.78634E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:29 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034062E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066355607E+01 ( -0.25829E+00/electron) hartree energy : 0.1088661272E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632535523E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374289787E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430651821E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159778004E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958022229E+01 ( -0.24475E+00/electron) K.S. V_Hart energy : 0.2177322544E+02 ( 0.27217E+01/electron) K.S. V_xc energy : -0.1093806110E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119303844E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672247E-01 ( 1.544eV) occ=1.000 0.4484746E-01 ( 1.220eV) occ=1.000 0.4274048E-01 ( 1.163eV) occ=1.000 0.2276467E-02 ( 0.062eV) occ=1.000 -0.8861432E-01 ( -2.411eV) occ=1.000 -0.9059232E-01 ( -2.465eV) occ=1.000 -0.5317106E+00 ( -14.469eV) occ=1.000 -0.5332614E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9607845E-01 ( 2.614eV) occ=1.000 0.6518502E-01 ( 1.774eV) occ=1.000 0.4548383E-01 ( 1.238eV) occ=1.000 0.2208274E-01 ( 0.601eV) occ=1.000 -0.6393441E-01 ( -1.740eV) occ=1.000 -0.1203302E+00 ( -3.274eV) occ=1.000 -0.5263704E+00 ( -14.323eV) occ=1.000 -0.5513604E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9452472E-01 ( 2.572eV) occ=1.000 0.6671369E-01 ( 1.815eV) occ=1.000 0.5136715E-01 ( 1.398eV) occ=1.000 0.1535436E-01 ( 0.418eV) occ=1.000 -0.6538316E-01 ( -1.779eV) occ=1.000 -0.1171137E+00 ( -3.187eV) occ=1.000 -0.5268095E+00 ( -14.335eV) occ=1.000 -0.5511830E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391896E-01 ( 2.556eV) occ=1.000 0.6702475E-01 ( 1.824eV) occ=1.000 0.5113079E-01 ( 1.391eV) occ=1.000 0.1759013E-01 ( 0.479eV) occ=1.000 -0.6729220E-01 ( -1.831eV) occ=1.000 -0.1171954E+00 ( -3.189eV) occ=1.000 -0.5268136E+00 ( -14.335eV) occ=1.000 -0.5510421E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055096E+00 ( 2.871eV) occ=1.000 0.1047435E+00 ( 2.850eV) occ=1.000 0.8298030E-01 ( 2.258eV) occ=1.000 0.8246171E-01 ( 2.244eV) occ=1.000 -0.3897180E-01 ( -1.060eV) occ=1.000 -0.1413206E+00 ( -3.846eV) occ=1.000 -0.5295833E+00 ( -14.411eV) occ=1.000 -0.5724926E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613386E-01 ( 2.616eV) occ=1.000 0.6522110E-01 ( 1.775eV) occ=1.000 0.4558923E-01 ( 1.241eV) occ=1.000 0.2189236E-01 ( 0.596eV) occ=1.000 -0.6381350E-01 ( -1.736eV) occ=1.000 -0.1203856E+00 ( -3.276eV) occ=1.000 -0.5262821E+00 ( -14.321eV) occ=1.000 -0.5514501E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9624588E-01 ( 2.619eV) occ=1.000 0.6528038E-01 ( 1.776eV) occ=1.000 0.4679961E-01 ( 1.273eV) occ=1.000 0.2056686E-01 ( 0.560eV) occ=1.000 -0.6287675E-01 ( -1.711eV) occ=1.000 -0.1209077E+00 ( -3.290eV) occ=1.000 -0.5252789E+00 ( -14.294eV) occ=1.000 -0.5524079E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383030E-01 ( 2.553eV) occ=1.000 0.6702441E-01 ( 1.824eV) occ=1.000 0.5112972E-01 ( 1.391eV) occ=1.000 0.1783956E-01 ( 0.485eV) occ=1.000 -0.6749262E-01 ( -1.837eV) occ=1.000 -0.1171838E+00 ( -3.189eV) occ=1.000 -0.5268227E+00 ( -14.336eV) occ=1.000 -0.5510165E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672420E-01 ( 1.544eV) occ=1.000 0.4486271E-01 ( 1.221eV) occ=1.000 0.4272361E-01 ( 1.163eV) occ=1.000 0.2275663E-02 ( 0.062eV) occ=1.000 -0.8861210E-01 ( -2.411eV) occ=1.000 -0.9059897E-01 ( -2.465eV) occ=1.000 -0.5316971E+00 ( -14.468eV) occ=1.000 -0.5332749E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034062E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259885E+01 main loop : 0.148791E+01 epilogue : 0.387948E+00 total : 0.447470E+01 cputime/step: 0.303655E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181242E+00 0.369881E-02 dot products : 0.367270E+00 0.749531E-02 geodesic : 0.140337E+00 0.286402E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.252145E+00 0.514582E-02 local pseudopotentials : 0.122070E-03 0.249123E-05 non-local pseudopotentials : 0.814483E-01 0.166221E-02 hartree potentials : 0.372839E-02 0.760896E-04 ion-ion interaction : 0.541925E-02 0.110597E-03 structure factors : 0.402188E-02 0.820791E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168188E+00 0.343240E-02 queue fft : 0.831439E+00 0.169681E-01 queue fft (serial) : 0.195982E+00 0.399963E-02 queue fft (message passing): 0.618780E+00 0.126282E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:30 2012 <<< Line search: step= 1.00 grad=-2.7D-06 hess= 6.5D-06 energy= -34.390341 mode=bracket new step= 0.21 predicted energy= -34.390345 -------- Step 110 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00030364 0.00005153 0.00088702 2 O 8.0000 0.88686787 1.54476442 1.03832636 3 O 8.0000 1.80113516 -0.04786079 3.44858051 4 H 1.0000 0.88937791 1.52918602 1.98416946 5 H 1.0000 1.79048382 -0.03635950 2.50392134 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.530 beta= 89.501 gamma= 120.029 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:30 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.530 beta= 89.501 gamma= 120.029 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64307373 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:32 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034042E+02 -0.14975E-05 0.83044E-04 20 -0.3439034424E+02 -0.46055E-07 0.19298E-06 30 -0.3439034428E+02 -0.33295E-07 0.38396E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034428E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066344887E+01 ( -0.25829E+00/electron) hartree energy : 0.1088636402E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632604024E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374318752E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430695961E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159760812E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958353577E+01 ( -0.24479E+00/electron) K.S. V_Hart energy : 0.2177272805E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093815618E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119592853E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672496E-01 ( 1.544eV) occ=1.000 0.4481136E-01 ( 1.219eV) occ=1.000 0.4278795E-01 ( 1.164eV) occ=1.000 0.2299963E-02 ( 0.063eV) occ=1.000 -0.8861206E-01 ( -2.411eV) occ=1.000 -0.9060645E-01 ( -2.466eV) occ=1.000 -0.5317035E+00 ( -14.469eV) occ=1.000 -0.5333001E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9608568E-01 ( 2.615eV) occ=1.000 0.6521479E-01 ( 1.775eV) occ=1.000 0.4548167E-01 ( 1.238eV) occ=1.000 0.2210739E-01 ( 0.602eV) occ=1.000 -0.6396686E-01 ( -1.741eV) occ=1.000 -0.1203243E+00 ( -3.274eV) occ=1.000 -0.5263780E+00 ( -14.324eV) occ=1.000 -0.5513821E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9454748E-01 ( 2.573eV) occ=1.000 0.6675237E-01 ( 1.816eV) occ=1.000 0.5137945E-01 ( 1.398eV) occ=1.000 0.1534106E-01 ( 0.417eV) occ=1.000 -0.6541929E-01 ( -1.780eV) occ=1.000 -0.1170876E+00 ( -3.186eV) occ=1.000 -0.5268131E+00 ( -14.335eV) occ=1.000 -0.5512145E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391909E-01 ( 2.556eV) occ=1.000 0.6705910E-01 ( 1.825eV) occ=1.000 0.5113081E-01 ( 1.391eV) occ=1.000 0.1760707E-01 ( 0.479eV) occ=1.000 -0.6729465E-01 ( -1.831eV) occ=1.000 -0.1172174E+00 ( -3.190eV) occ=1.000 -0.5268218E+00 ( -14.336eV) occ=1.000 -0.5510619E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055299E+00 ( 2.872eV) occ=1.000 0.1047413E+00 ( 2.850eV) occ=1.000 0.8302287E-01 ( 2.259eV) occ=1.000 0.8250001E-01 ( 2.245eV) occ=1.000 -0.3900849E-01 ( -1.061eV) occ=1.000 -0.1413240E+00 ( -3.846eV) occ=1.000 -0.5295869E+00 ( -14.411eV) occ=1.000 -0.5725185E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613849E-01 ( 2.616eV) occ=1.000 0.6525093E-01 ( 1.776eV) occ=1.000 0.4558909E-01 ( 1.241eV) occ=1.000 0.2192339E-01 ( 0.597eV) occ=1.000 -0.6387238E-01 ( -1.738eV) occ=1.000 -0.1203641E+00 ( -3.275eV) occ=1.000 -0.5263000E+00 ( -14.321eV) occ=1.000 -0.5514621E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9626550E-01 ( 2.620eV) occ=1.000 0.6532089E-01 ( 1.777eV) occ=1.000 0.4676791E-01 ( 1.273eV) occ=1.000 0.2058350E-01 ( 0.560eV) occ=1.000 -0.6283654E-01 ( -1.710eV) occ=1.000 -0.1209460E+00 ( -3.291eV) occ=1.000 -0.5252745E+00 ( -14.294eV) occ=1.000 -0.5524455E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383675E-01 ( 2.553eV) occ=1.000 0.6705506E-01 ( 1.825eV) occ=1.000 0.5113521E-01 ( 1.391eV) occ=1.000 0.1783697E-01 ( 0.485eV) occ=1.000 -0.6749176E-01 ( -1.837eV) occ=1.000 -0.1171941E+00 ( -3.189eV) occ=1.000 -0.5268303E+00 ( -14.336eV) occ=1.000 -0.5510381E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672607E-01 ( 1.544eV) occ=1.000 0.4481506E-01 ( 1.219eV) occ=1.000 0.4278270E-01 ( 1.164eV) occ=1.000 0.2299415E-02 ( 0.063eV) occ=1.000 -0.8859101E-01 ( -2.411eV) occ=1.000 -0.9063166E-01 ( -2.466eV) occ=1.000 -0.5316912E+00 ( -14.468eV) occ=1.000 -0.5333126E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439034428E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 -0.00002 0.00022) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00002 -0.00034 ) 2 O ( 0.00006 -0.00021 0.00060 ) 3 O ( -0.00007 0.00017 0.00000 ) 4 H ( 0.00006 0.00001 -0.00085 ) 5 H ( 0.00004 0.00007 -0.00058 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.127393E-02 |F|/nion = 0.254786E-03 max|Fatom|= 0.848095E-03 ( 0.044eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00001 0.00004 ) ( -0.00001 0.00001 -0.00003 ) ( 0.00006 -0.00001 0.00008 ) =================================================== |S| = 0.11760E-03 pressure = 0.257E-04 au = 0.758E-02 Mbar = 0.758E+00 GPa = 0.748E+04 atm dE/da = -0.00001 dE/db = 0.00001 dE/dc = 0.00009 dE/dalpha = 0.00005 dE/dbeta = -0.00036 dE/dgamma = 0.00008 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259408E+01 main loop : 0.427987E+01 epilogue : 0.390433E+00 total : 0.726438E+01 cputime/step: 0.891639E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.186799E+00 0.389164E-02 dot products : 0.742997E+00 0.154791E-01 geodesic : 0.136083E+00 0.283507E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.250703E+00 0.522298E-02 local pseudopotentials : 0.153589E-02 0.319978E-04 non-local pseudopotentials : 0.105591E+00 0.219981E-02 hartree potentials : 0.370646E-02 0.772178E-04 ion-ion interaction : 0.209403E-01 0.436256E-03 structure factors : 0.443051E-02 0.923023E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.171665E+00 0.357635E-02 queue fft : 0.813120E+00 0.169400E-01 queue fft (serial) : 0.192489E+00 0.401020E-02 queue fft (message passing): 0.604651E+00 0.125969E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:37 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 110 -34.39034428 6.3D-08 0.00717 0.00234 0.00005 0.00013 1263.6 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.138161E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.524 beta= 89.514 gamma= 120.014 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64312917 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:40 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439019899E+02 -0.40282E-04 0.23328E-02 20 -0.3439030858E+02 -0.14155E-05 0.57450E-05 30 -0.3439031213E+02 -0.92372E-07 0.18263E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:42 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439031213E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065862160E+01 ( -0.25823E+00/electron) hartree energy : 0.1088682594E+02 ( 0.13609E+01/electron) exc-corr energy : -0.8632053226E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2374298713E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430383973E+02 ( 0.30380E+01/electron) K.S. V_l energy : -0.1159766477E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1956327296E+01 ( -0.24454E+00/electron) K.S. V_Hart energy : 0.2177365188E+02 ( 0.27217E+01/electron) K.S. V_xc energy : -0.1093741632E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1118241620E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674679E-01 ( 1.544eV) occ=1.000 0.4530714E-01 ( 1.233eV) occ=1.000 0.4228034E-01 ( 1.151eV) occ=1.000 0.2177372E-02 ( 0.059eV) occ=1.000 -0.8856263E-01 ( -2.410eV) occ=1.000 -0.9052189E-01 ( -2.463eV) occ=1.000 -0.5314341E+00 ( -14.461eV) occ=1.000 -0.5332919E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9609832E-01 ( 2.615eV) occ=1.000 0.6503785E-01 ( 1.770eV) occ=1.000 0.4554784E-01 ( 1.239eV) occ=1.000 0.2199870E-01 ( 0.599eV) occ=1.000 -0.6377542E-01 ( -1.735eV) occ=1.000 -0.1203202E+00 ( -3.274eV) occ=1.000 -0.5262590E+00 ( -14.320eV) occ=1.000 -0.5512379E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9446837E-01 ( 2.571eV) occ=1.000 0.6652424E-01 ( 1.810eV) occ=1.000 0.5137089E-01 ( 1.398eV) occ=1.000 0.1547226E-01 ( 0.421eV) occ=1.000 -0.6528394E-01 ( -1.776eV) occ=1.000 -0.1171402E+00 ( -3.188eV) occ=1.000 -0.5267288E+00 ( -14.333eV) occ=1.000 -0.5510087E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9402170E-01 ( 2.558eV) occ=1.000 0.6686364E-01 ( 1.819eV) occ=1.000 0.5115784E-01 ( 1.392eV) occ=1.000 0.1745500E-01 ( 0.475eV) occ=1.000 -0.6715026E-01 ( -1.827eV) occ=1.000 -0.1171189E+00 ( -3.187eV) occ=1.000 -0.5266851E+00 ( -14.332eV) occ=1.000 -0.5509402E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054776E+00 ( 2.870eV) occ=1.000 0.1048572E+00 ( 2.853eV) occ=1.000 0.8276566E-01 ( 2.252eV) occ=1.000 0.8226834E-01 ( 2.239eV) occ=1.000 -0.3877133E-01 ( -1.055eV) occ=1.000 -0.1412678E+00 ( -3.844eV) occ=1.000 -0.5294977E+00 ( -14.408eV) occ=1.000 -0.5723496E+00 ( -15.575eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9621308E-01 ( 2.618eV) occ=1.000 0.6508174E-01 ( 1.771eV) occ=1.000 0.4568684E-01 ( 1.243eV) occ=1.000 0.2165798E-01 ( 0.589eV) occ=1.000 -0.6354114E-01 ( -1.729eV) occ=1.000 -0.1204082E+00 ( -3.277eV) occ=1.000 -0.5261329E+00 ( -14.317eV) occ=1.000 -0.5513643E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9619488E-01 ( 2.618eV) occ=1.000 0.6508822E-01 ( 1.771eV) occ=1.000 0.4694977E-01 ( 1.278eV) occ=1.000 0.2054888E-01 ( 0.559eV) occ=1.000 -0.6299934E-01 ( -1.714eV) occ=1.000 -0.1207402E+00 ( -3.286eV) occ=1.000 -0.5252215E+00 ( -14.292eV) occ=1.000 -0.5522168E+00 ( -15.027eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386351E-01 ( 2.554eV) occ=1.000 0.6686879E-01 ( 1.820eV) occ=1.000 0.5116786E-01 ( 1.392eV) occ=1.000 0.1784591E-01 ( 0.486eV) occ=1.000 -0.6746540E-01 ( -1.836eV) occ=1.000 -0.1171003E+00 ( -3.186eV) occ=1.000 -0.5267174E+00 ( -14.333eV) occ=1.000 -0.5508891E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675486E-01 ( 1.544eV) occ=1.000 0.4534862E-01 ( 1.234eV) occ=1.000 0.4223754E-01 ( 1.149eV) occ=1.000 0.2174841E-02 ( 0.059eV) occ=1.000 -0.8860152E-01 ( -2.411eV) occ=1.000 -0.9049086E-01 ( -2.462eV) occ=1.000 -0.5314065E+00 ( -14.460eV) occ=1.000 -0.5333192E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439031213E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259483E+01 main loop : 0.201978E+01 epilogue : 0.389591E+00 total : 0.500420E+01 cputime/step: 0.310735E-01 ( 65 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.239304E+00 0.368160E-02 dot products : 0.522988E+00 0.804597E-02 geodesic : 0.241632E+00 0.371741E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.334059E+00 0.513937E-02 local pseudopotentials : 0.123024E-03 0.189268E-05 non-local pseudopotentials : 0.106739E+00 0.164214E-02 hartree potentials : 0.504303E-02 0.775851E-04 ion-ion interaction : 0.540185E-02 0.831054E-04 structure factors : 0.416994E-02 0.641529E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.222120E+00 0.341723E-02 queue fft : 0.110056E+01 0.169317E-01 queue fft (serial) : 0.260424E+00 0.400653E-02 queue fft (message passing): 0.817986E+00 0.125844E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:42 2012 <<< Line search: step= 1.00 grad=-1.1D-05 hess= 4.4D-05 energy= -34.390312 mode=bracket new step= 0.13 predicted energy= -34.390345 -------- Step 111 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00026236 0.00006008 0.00083411 2 O 8.0000 0.88685006 1.54450489 1.03686364 3 O 8.0000 1.80058940 -0.04781765 3.44761507 4 H 1.0000 0.88981817 1.52929063 1.98302565 5 H 1.0000 1.79031424 -0.03567254 2.50301216 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.529 beta= 89.502 gamma= 120.027 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.529 beta= 89.502 gamma= 120.027 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64308103 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:45 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439025694E+02 -0.30669E-04 0.17606E-02 20 -0.3439034049E+02 -0.10549E-05 0.43449E-05 30 -0.3439034305E+02 -0.86918E-07 0.10966E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:47 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034305E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066311482E+01 ( -0.25829E+00/electron) hartree energy : 0.1088639034E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632526878E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374316634E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430652279E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159759508E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958077349E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2177278068E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093805199E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119429449E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672291E-01 ( 1.544eV) occ=1.000 0.4482187E-01 ( 1.220eV) occ=1.000 0.4277111E-01 ( 1.164eV) occ=1.000 0.2284927E-02 ( 0.062eV) occ=1.000 -0.8862039E-01 ( -2.412eV) occ=1.000 -0.9058435E-01 ( -2.465eV) occ=1.000 -0.5317078E+00 ( -14.469eV) occ=1.000 -0.5332617E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9607919E-01 ( 2.614eV) occ=1.000 0.6519514E-01 ( 1.774eV) occ=1.000 0.4548406E-01 ( 1.238eV) occ=1.000 0.2209451E-01 ( 0.601eV) occ=1.000 -0.6394335E-01 ( -1.740eV) occ=1.000 -0.1203254E+00 ( -3.274eV) occ=1.000 -0.5263662E+00 ( -14.323eV) occ=1.000 -0.5513616E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9452815E-01 ( 2.572eV) occ=1.000 0.6672697E-01 ( 1.816eV) occ=1.000 0.5137245E-01 ( 1.398eV) occ=1.000 0.1535999E-01 ( 0.418eV) occ=1.000 -0.6540393E-01 ( -1.780eV) occ=1.000 -0.1170961E+00 ( -3.186eV) occ=1.000 -0.5268061E+00 ( -14.335eV) occ=1.000 -0.5511857E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392308E-01 ( 2.556eV) occ=1.000 0.6703836E-01 ( 1.824eV) occ=1.000 0.5112926E-01 ( 1.391eV) occ=1.000 0.1758742E-01 ( 0.479eV) occ=1.000 -0.6727732E-01 ( -1.831eV) occ=1.000 -0.1172061E+00 ( -3.189eV) occ=1.000 -0.5268077E+00 ( -14.335eV) occ=1.000 -0.5510443E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055115E+00 ( 2.871eV) occ=1.000 0.1047463E+00 ( 2.850eV) occ=1.000 0.8299567E-01 ( 2.258eV) occ=1.000 0.8247628E-01 ( 2.244eV) occ=1.000 -0.3897989E-01 ( -1.061eV) occ=1.000 -0.1413184E+00 ( -3.845eV) occ=1.000 -0.5295781E+00 ( -14.411eV) occ=1.000 -0.5724956E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613964E-01 ( 2.616eV) occ=1.000 0.6523282E-01 ( 1.775eV) occ=1.000 0.4559473E-01 ( 1.241eV) occ=1.000 0.2189152E-01 ( 0.596eV) occ=1.000 -0.6383122E-01 ( -1.737eV) occ=1.000 -0.1203714E+00 ( -3.275eV) occ=1.000 -0.5262818E+00 ( -14.321eV) occ=1.000 -0.5514478E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9624788E-01 ( 2.619eV) occ=1.000 0.6529408E-01 ( 1.777eV) occ=1.000 0.4678424E-01 ( 1.273eV) occ=1.000 0.2058187E-01 ( 0.560eV) occ=1.000 -0.6286038E-01 ( -1.711eV) occ=1.000 -0.1209208E+00 ( -3.290eV) occ=1.000 -0.5252713E+00 ( -14.293eV) occ=1.000 -0.5524140E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383119E-01 ( 2.553eV) occ=1.000 0.6703511E-01 ( 1.824eV) occ=1.000 0.5113237E-01 ( 1.391eV) occ=1.000 0.1784098E-01 ( 0.485eV) occ=1.000 -0.6749087E-01 ( -1.837eV) occ=1.000 -0.1171831E+00 ( -3.189eV) occ=1.000 -0.5268194E+00 ( -14.336eV) occ=1.000 -0.5510169E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672484E-01 ( 1.544eV) occ=1.000 0.4483421E-01 ( 1.220eV) occ=1.000 0.4275731E-01 ( 1.163eV) occ=1.000 0.2284139E-02 ( 0.062eV) occ=1.000 -0.8860426E-01 ( -2.411eV) occ=1.000 -0.9060510E-01 ( -2.466eV) occ=1.000 -0.5316923E+00 ( -14.468eV) occ=1.000 -0.5332772E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034305E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00004 -0.00004 0.00025) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00002 -0.00066 ) 2 O ( 0.00007 -0.00022 0.00107 ) 3 O ( -0.00008 0.00018 0.00003 ) 4 H ( 0.00007 0.00004 -0.00109 ) 5 H ( 0.00008 0.00008 -0.00061 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.180950E-02 |F|/nion = 0.361899E-03 max|Fatom|= 0.109784E-02 ( 0.056eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00003 -0.00001 0.00005 ) ( 0.00000 0.00000 -0.00004 ) ( 0.00009 -0.00001 0.00011 ) =================================================== |S| = 0.15581E-03 pressure = 0.270E-04 au = 0.796E-02 Mbar = 0.796E+00 GPa = 0.785E+04 atm dE/da = -0.00002 dE/db = 0.00000 dE/dc = 0.00011 dE/dalpha = 0.00005 dE/dbeta = -0.00050 dE/dgamma = 0.00008 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258754E+01 main loop : 0.463584E+01 epilogue : 0.386878E+00 total : 0.761026E+01 cputime/step: 0.735848E-01 ( 63 evalulations, 28 linesearches) Time spent doing total step FFTs : 0.238321E+00 0.378287E-02 dot products : 0.848546E+00 0.134690E-01 geodesic : 0.214638E+00 0.340695E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.326586E+00 0.518391E-02 local pseudopotentials : 0.151682E-02 0.240765E-04 non-local pseudopotentials : 0.128930E+00 0.204651E-02 hartree potentials : 0.491381E-02 0.779969E-04 ion-ion interaction : 0.209122E-01 0.331939E-03 structure factors : 0.473925E-02 0.752263E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.222515E+00 0.353199E-02 queue fft : 0.106610E+01 0.169222E-01 queue fft (serial) : 0.252042E+00 0.400066E-02 queue fft (message passing): 0.792420E+00 0.125781E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:50 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 111 -34.39034305 1.2D-06 0.00928 0.00333 0.00014 0.00033 1277.3 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:51 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.140610E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.528 beta= 89.509 gamma= 120.024 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64309383 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:53 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033751E+02 -0.11311E-05 0.58303E-04 20 -0.3439034052E+02 -0.33464E-07 0.15457E-06 30 -0.3439034054E+02 -0.24095E-07 0.25901E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034054E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066281833E+01 ( -0.25829E+00/electron) hartree energy : 0.1088640780E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632449858E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374315257E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430616338E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159757206E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1957909536E+01 ( -0.24474E+00/electron) K.S. V_Hart energy : 0.2177281561E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093795152E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119311786E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672281E-01 ( 1.544eV) occ=1.000 0.4488642E-01 ( 1.221eV) occ=1.000 0.4270286E-01 ( 1.162eV) occ=1.000 0.2274220E-02 ( 0.062eV) occ=1.000 -0.8860014E-01 ( -2.411eV) occ=1.000 -0.9059560E-01 ( -2.465eV) occ=1.000 -0.5316816E+00 ( -14.468eV) occ=1.000 -0.5332625E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9607883E-01 ( 2.614eV) occ=1.000 0.6518315E-01 ( 1.774eV) occ=1.000 0.4547473E-01 ( 1.237eV) occ=1.000 0.2209051E-01 ( 0.601eV) occ=1.000 -0.6391646E-01 ( -1.739eV) occ=1.000 -0.1203333E+00 ( -3.274eV) occ=1.000 -0.5263551E+00 ( -14.323eV) occ=1.000 -0.5513489E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9452562E-01 ( 2.572eV) occ=1.000 0.6670554E-01 ( 1.815eV) occ=1.000 0.5136423E-01 ( 1.398eV) occ=1.000 0.1534401E-01 ( 0.418eV) occ=1.000 -0.6534618E-01 ( -1.778eV) occ=1.000 -0.1171290E+00 ( -3.187eV) occ=1.000 -0.5267906E+00 ( -14.335eV) occ=1.000 -0.5511707E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392004E-01 ( 2.556eV) occ=1.000 0.6701944E-01 ( 1.824eV) occ=1.000 0.5113791E-01 ( 1.392eV) occ=1.000 0.1758598E-01 ( 0.479eV) occ=1.000 -0.6729752E-01 ( -1.831eV) occ=1.000 -0.1171760E+00 ( -3.189eV) occ=1.000 -0.5267999E+00 ( -14.335eV) occ=1.000 -0.5510300E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055140E+00 ( 2.871eV) occ=1.000 0.1047396E+00 ( 2.850eV) occ=1.000 0.8297607E-01 ( 2.258eV) occ=1.000 0.8245529E-01 ( 2.244eV) occ=1.000 -0.3896498E-01 ( -1.060eV) occ=1.000 -0.1413113E+00 ( -3.845eV) occ=1.000 -0.5295671E+00 ( -14.410eV) occ=1.000 -0.5724806E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613268E-01 ( 2.616eV) occ=1.000 0.6521878E-01 ( 1.775eV) occ=1.000 0.4558836E-01 ( 1.241eV) occ=1.000 0.2189628E-01 ( 0.596eV) occ=1.000 -0.6379433E-01 ( -1.736eV) occ=1.000 -0.1203907E+00 ( -3.276eV) occ=1.000 -0.5262604E+00 ( -14.320eV) occ=1.000 -0.5514445E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9624788E-01 ( 2.619eV) occ=1.000 0.6527133E-01 ( 1.776eV) occ=1.000 0.4681742E-01 ( 1.274eV) occ=1.000 0.2055180E-01 ( 0.559eV) occ=1.000 -0.6289993E-01 ( -1.712eV) occ=1.000 -0.1208782E+00 ( -3.289eV) occ=1.000 -0.5252680E+00 ( -14.293eV) occ=1.000 -0.5523892E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9382994E-01 ( 2.553eV) occ=1.000 0.6702253E-01 ( 1.824eV) occ=1.000 0.5113602E-01 ( 1.391eV) occ=1.000 0.1784547E-01 ( 0.486eV) occ=1.000 -0.6750859E-01 ( -1.837eV) occ=1.000 -0.1171654E+00 ( -3.188eV) occ=1.000 -0.5268076E+00 ( -14.335eV) occ=1.000 -0.5510049E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672431E-01 ( 1.544eV) occ=1.000 0.4490063E-01 ( 1.222eV) occ=1.000 0.4268699E-01 ( 1.162eV) occ=1.000 0.2273425E-02 ( 0.062eV) occ=1.000 -0.8860155E-01 ( -2.411eV) occ=1.000 -0.9059846E-01 ( -2.465eV) occ=1.000 -0.5316695E+00 ( -14.468eV) occ=1.000 -0.5332747E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034054E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260741E+01 main loop : 0.148357E+01 epilogue : 0.396334E+00 total : 0.448732E+01 cputime/step: 0.302770E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181436E+00 0.370278E-02 dot products : 0.373411E+00 0.762064E-02 geodesic : 0.137136E+00 0.279869E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.252081E+00 0.514451E-02 local pseudopotentials : 0.123024E-03 0.251069E-05 non-local pseudopotentials : 0.816514E-01 0.166636E-02 hartree potentials : 0.374484E-02 0.764253E-04 ion-ion interaction : 0.546885E-02 0.111609E-03 structure factors : 0.325894E-02 0.665090E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.169194E+00 0.345295E-02 queue fft : 0.829731E+00 0.169333E-01 queue fft (serial) : 0.197709E+00 0.403489E-02 queue fft (message passing): 0.615678E+00 0.125648E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:26:55 2012 <<< Line search: step= 0.50 grad=-5.3D-06 hess= 2.1D-05 energy= -34.390341 mode=bracket new step= 0.13 predicted energy= -34.390343 -------- Step 112 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00024780 0.00006070 0.00071917 2 O 8.0000 0.88674206 1.54446642 1.03644774 3 O 8.0000 1.80041323 -0.04787126 3.44725019 4 H 1.0000 0.88990103 1.52932715 1.98260852 5 H 1.0000 1.79023624 -0.03544173 2.50260118 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.529 beta= 89.504 gamma= 120.026 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:26:55 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.529 beta= 89.504 gamma= 120.026 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64308431 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:26:58 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033991E+02 -0.61921E-06 0.32209E-04 20 -0.3439034135E+02 -0.79898E-07 0.72526E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:26:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034135E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066287181E+01 ( -0.25829E+00/electron) hartree energy : 0.1088641230E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632510280E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374316246E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430644639E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159760067E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958040840E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2177282461E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093803088E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119393486E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672370E-01 ( 1.544eV) occ=1.000 0.4483684E-01 ( 1.220eV) occ=1.000 0.4275710E-01 ( 1.163eV) occ=1.000 0.2283068E-02 ( 0.062eV) occ=1.000 -0.8861560E-01 ( -2.411eV) occ=1.000 -0.9058527E-01 ( -2.465eV) occ=1.000 -0.5317048E+00 ( -14.469eV) occ=1.000 -0.5332558E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9607985E-01 ( 2.614eV) occ=1.000 0.6519335E-01 ( 1.774eV) occ=1.000 0.4548245E-01 ( 1.238eV) occ=1.000 0.2209455E-01 ( 0.601eV) occ=1.000 -0.6393558E-01 ( -1.740eV) occ=1.000 -0.1203267E+00 ( -3.274eV) occ=1.000 -0.5263625E+00 ( -14.323eV) occ=1.000 -0.5513569E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9452833E-01 ( 2.572eV) occ=1.000 0.6672291E-01 ( 1.816eV) occ=1.000 0.5137119E-01 ( 1.398eV) occ=1.000 0.1535657E-01 ( 0.418eV) occ=1.000 -0.6538815E-01 ( -1.779eV) occ=1.000 -0.1171038E+00 ( -3.187eV) occ=1.000 -0.5268013E+00 ( -14.335eV) occ=1.000 -0.5511804E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392302E-01 ( 2.556eV) occ=1.000 0.6703492E-01 ( 1.824eV) occ=1.000 0.5113218E-01 ( 1.391eV) occ=1.000 0.1758830E-01 ( 0.479eV) occ=1.000 -0.6728188E-01 ( -1.831eV) occ=1.000 -0.1171976E+00 ( -3.189eV) occ=1.000 -0.5268049E+00 ( -14.335eV) occ=1.000 -0.5510391E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055129E+00 ( 2.871eV) occ=1.000 0.1047452E+00 ( 2.850eV) occ=1.000 0.8299214E-01 ( 2.258eV) occ=1.000 0.8247251E-01 ( 2.244eV) occ=1.000 -0.3897519E-01 ( -1.061eV) occ=1.000 -0.1413159E+00 ( -3.845eV) occ=1.000 -0.5295743E+00 ( -14.411eV) occ=1.000 -0.5724905E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613864E-01 ( 2.616eV) occ=1.000 0.6523058E-01 ( 1.775eV) occ=1.000 0.4559352E-01 ( 1.241eV) occ=1.000 0.2189407E-01 ( 0.596eV) occ=1.000 -0.6382080E-01 ( -1.737eV) occ=1.000 -0.1203757E+00 ( -3.276eV) occ=1.000 -0.5262754E+00 ( -14.321eV) occ=1.000 -0.5514455E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9624935E-01 ( 2.619eV) occ=1.000 0.6528965E-01 ( 1.777eV) occ=1.000 0.4679506E-01 ( 1.273eV) occ=1.000 0.2057647E-01 ( 0.560eV) occ=1.000 -0.6286859E-01 ( -1.711eV) occ=1.000 -0.1209089E+00 ( -3.290eV) occ=1.000 -0.5252694E+00 ( -14.293eV) occ=1.000 -0.5524062E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383157E-01 ( 2.553eV) occ=1.000 0.6703319E-01 ( 1.824eV) occ=1.000 0.5113408E-01 ( 1.391eV) occ=1.000 0.1784324E-01 ( 0.486eV) occ=1.000 -0.6749458E-01 ( -1.837eV) occ=1.000 -0.1171779E+00 ( -3.189eV) occ=1.000 -0.5268155E+00 ( -14.335eV) occ=1.000 -0.5510123E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672553E-01 ( 1.544eV) occ=1.000 0.4484972E-01 ( 1.220eV) occ=1.000 0.4274269E-01 ( 1.163eV) occ=1.000 0.2282281E-02 ( 0.062eV) occ=1.000 -0.8860409E-01 ( -2.411eV) occ=1.000 -0.9060131E-01 ( -2.465eV) occ=1.000 -0.5316902E+00 ( -14.468eV) occ=1.000 -0.5332705E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034135E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00003 0.00018) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 0.00000 -0.00067 ) 2 O ( 0.00006 -0.00019 0.00108 ) 3 O ( -0.00004 0.00018 0.00003 ) 4 H ( 0.00005 0.00004 -0.00102 ) 5 H ( 0.00007 0.00006 -0.00051 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.173630E-02 |F|/nion = 0.347261E-03 max|Fatom|= 0.109899E-02 ( 0.057eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00001 0.00004 ) ( 0.00000 -0.00001 -0.00003 ) ( 0.00007 -0.00001 0.00012 ) =================================================== |S| = 0.14842E-03 pressure = 0.291E-04 au = 0.857E-02 Mbar = 0.857E+00 GPa = 0.846E+04 atm dE/da = -0.00002 dE/db = -0.00001 dE/dc = 0.00012 dE/dalpha = 0.00006 dE/dbeta = -0.00041 dE/dgamma = 0.00005 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258897E+01 main loop : 0.382211E+01 epilogue : 0.400540E+00 total : 0.681162E+01 cputime/step: 0.103300E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.145817E+00 0.394100E-02 dot products : 0.692432E+00 0.187144E-01 geodesic : 0.104571E+00 0.282624E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.194265E+00 0.525040E-02 local pseudopotentials : 0.150084E-02 0.405634E-04 non-local pseudopotentials : 0.861297E-01 0.232783E-02 hartree potentials : 0.290060E-02 0.783946E-04 ion-ion interaction : 0.191150E-01 0.516621E-03 structure factors : 0.320003E-02 0.864872E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.134695E+00 0.364040E-02 queue fft : 0.627461E+00 0.169584E-01 queue fft (serial) : 0.148017E+00 0.400045E-02 queue fft (message passing): 0.466809E+00 0.126165E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:02 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 112 -34.39034135 1.7D-06 0.00918 0.00320 0.00005 0.00009 1288.6 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.528 beta= 89.507 gamma= 120.025 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64308747 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:05 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034166E+02 -0.39954E-07 0.24071E-05 20 -0.3439034169E+02 -0.27014E-07 0.45507E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:05 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034169E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066316906E+01 ( -0.25829E+00/electron) hartree energy : 0.1088638352E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632504717E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374316072E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430644917E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159758304E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958073555E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2177276703E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093802418E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119420497E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672245E-01 ( 1.544eV) occ=1.000 0.4485259E-01 ( 1.221eV) occ=1.000 0.4273848E-01 ( 1.163eV) occ=1.000 0.2283275E-02 ( 0.062eV) occ=1.000 -0.8860569E-01 ( -2.411eV) occ=1.000 -0.9060051E-01 ( -2.465eV) occ=1.000 -0.5317016E+00 ( -14.468eV) occ=1.000 -0.5332648E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9607982E-01 ( 2.614eV) occ=1.000 0.6519491E-01 ( 1.774eV) occ=1.000 0.4547517E-01 ( 1.237eV) occ=1.000 0.2209564E-01 ( 0.601eV) occ=1.000 -0.6393434E-01 ( -1.740eV) occ=1.000 -0.1203316E+00 ( -3.274eV) occ=1.000 -0.5263642E+00 ( -14.323eV) occ=1.000 -0.5513607E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9453279E-01 ( 2.572eV) occ=1.000 0.6672284E-01 ( 1.816eV) occ=1.000 0.5136743E-01 ( 1.398eV) occ=1.000 0.1533941E-01 ( 0.417eV) occ=1.000 -0.6536764E-01 ( -1.779eV) occ=1.000 -0.1171188E+00 ( -3.187eV) occ=1.000 -0.5267992E+00 ( -14.335eV) occ=1.000 -0.5511865E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391591E-01 ( 2.556eV) occ=1.000 0.6703353E-01 ( 1.824eV) occ=1.000 0.5113529E-01 ( 1.391eV) occ=1.000 0.1759626E-01 ( 0.479eV) occ=1.000 -0.6730357E-01 ( -1.831eV) occ=1.000 -0.1171883E+00 ( -3.189eV) occ=1.000 -0.5268098E+00 ( -14.335eV) occ=1.000 -0.5510404E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055190E+00 ( 2.871eV) occ=1.000 0.1047361E+00 ( 2.850eV) occ=1.000 0.8299342E-01 ( 2.258eV) occ=1.000 0.8247195E-01 ( 2.244eV) occ=1.000 -0.3898235E-01 ( -1.061eV) occ=1.000 -0.1413166E+00 ( -3.845eV) occ=1.000 -0.5295749E+00 ( -14.411eV) occ=1.000 -0.5724941E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613102E-01 ( 2.616eV) occ=1.000 0.6523022E-01 ( 1.775eV) occ=1.000 0.4558465E-01 ( 1.240eV) occ=1.000 0.2191078E-01 ( 0.596eV) occ=1.000 -0.6382198E-01 ( -1.737eV) occ=1.000 -0.1203844E+00 ( -3.276eV) occ=1.000 -0.5262754E+00 ( -14.321eV) occ=1.000 -0.5514508E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9625406E-01 ( 2.619eV) occ=1.000 0.6528938E-01 ( 1.777eV) occ=1.000 0.4680101E-01 ( 1.274eV) occ=1.000 0.2056006E-01 ( 0.559eV) occ=1.000 -0.6288105E-01 ( -1.711eV) occ=1.000 -0.1209004E+00 ( -3.290eV) occ=1.000 -0.5252718E+00 ( -14.293eV) occ=1.000 -0.5524086E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383069E-01 ( 2.553eV) occ=1.000 0.6703457E-01 ( 1.824eV) occ=1.000 0.5113422E-01 ( 1.391eV) occ=1.000 0.1784167E-01 ( 0.486eV) occ=1.000 -0.6750408E-01 ( -1.837eV) occ=1.000 -0.1171761E+00 ( -3.189eV) occ=1.000 -0.5268167E+00 ( -14.336eV) occ=1.000 -0.5510167E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672365E-01 ( 1.544eV) occ=1.000 0.4486367E-01 ( 1.221eV) occ=1.000 0.4272576E-01 ( 1.163eV) occ=1.000 0.2282589E-02 ( 0.062eV) occ=1.000 -0.8860193E-01 ( -2.411eV) occ=1.000 -0.9060838E-01 ( -2.466eV) occ=1.000 -0.5316900E+00 ( -14.468eV) occ=1.000 -0.5332764E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034169E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261341E+01 main loop : 0.792080E+00 epilogue : 0.395653E+00 total : 0.380114E+01 cputime/step: 0.304646E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.965942E-01 0.371516E-02 dot products : 0.288829E+00 0.111088E-01 geodesic : 0.747325E-01 0.287433E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133707E+00 0.514259E-02 local pseudopotentials : 0.123024E-03 0.473169E-05 non-local pseudopotentials : 0.439446E-01 0.169018E-02 hartree potentials : 0.200915E-02 0.772751E-04 ion-ion interaction : 0.360584E-02 0.138686E-03 structure factors : 0.193619E-02 0.744690E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.911343E-01 0.350516E-02 queue fft : 0.440701E+00 0.169500E-01 queue fft (serial) : 0.104801E+00 0.403079E-02 queue fft (message passing): 0.326962E+00 0.125755E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:06 2012 <<< Line search: step= 0.25 grad=-3.6D-06 hess= 9.0D-06 energy= -34.390342 mode=downhill new step= 0.20 predicted energy= -34.390342 -------- Step 113 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00024022 0.00005877 0.00055141 2 O 8.0000 0.88657412 1.54449450 1.03627809 3 O 8.0000 1.80035657 -0.04795722 3.44698801 4 H 1.0000 0.88988489 1.52934665 1.98232263 5 H 1.0000 1.79017998 -0.03531465 2.50224959 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.528 beta= 89.506 gamma= 120.026 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:06 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.528 beta= 89.506 gamma= 120.026 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64308683 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034163E+02 -0.68365E-07 0.90007E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:09 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034163E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066317288E+01 ( -0.25829E+00/electron) hartree energy : 0.1088638314E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632506499E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374316109E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430644996E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159758510E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958066116E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2177276628E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093802639E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119419468E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672176E-01 ( 1.543eV) occ=1.000 0.4484588E-01 ( 1.220eV) occ=1.000 0.4274347E-01 ( 1.163eV) occ=1.000 0.2282085E-02 ( 0.062eV) occ=1.000 -0.8861056E-01 ( -2.411eV) occ=1.000 -0.9059700E-01 ( -2.465eV) occ=1.000 -0.5317009E+00 ( -14.468eV) occ=1.000 -0.5332604E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9607858E-01 ( 2.614eV) occ=1.000 0.6519330E-01 ( 1.774eV) occ=1.000 0.4547581E-01 ( 1.237eV) occ=1.000 0.2209407E-01 ( 0.601eV) occ=1.000 -0.6393561E-01 ( -1.740eV) occ=1.000 -0.1203318E+00 ( -3.274eV) occ=1.000 -0.5263623E+00 ( -14.323eV) occ=1.000 -0.5513578E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9453040E-01 ( 2.572eV) occ=1.000 0.6672164E-01 ( 1.816eV) occ=1.000 0.5136648E-01 ( 1.398eV) occ=1.000 0.1534358E-01 ( 0.418eV) occ=1.000 -0.6537503E-01 ( -1.779eV) occ=1.000 -0.1171160E+00 ( -3.187eV) occ=1.000 -0.5267983E+00 ( -14.335eV) occ=1.000 -0.5511828E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391625E-01 ( 2.556eV) occ=1.000 0.6703245E-01 ( 1.824eV) occ=1.000 0.5113348E-01 ( 1.391eV) occ=1.000 0.1759285E-01 ( 0.479eV) occ=1.000 -0.6729829E-01 ( -1.831eV) occ=1.000 -0.1171924E+00 ( -3.189eV) occ=1.000 -0.5268069E+00 ( -14.335eV) occ=1.000 -0.5510383E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055161E+00 ( 2.871eV) occ=1.000 0.1047369E+00 ( 2.850eV) occ=1.000 0.8299172E-01 ( 2.258eV) occ=1.000 0.8247093E-01 ( 2.244eV) occ=1.000 -0.3898175E-01 ( -1.061eV) occ=1.000 -0.1413176E+00 ( -3.845eV) occ=1.000 -0.5295734E+00 ( -14.411eV) occ=1.000 -0.5724913E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613141E-01 ( 2.616eV) occ=1.000 0.6522894E-01 ( 1.775eV) occ=1.000 0.4558717E-01 ( 1.240eV) occ=1.000 0.2190460E-01 ( 0.596eV) occ=1.000 -0.6382331E-01 ( -1.737eV) occ=1.000 -0.1203831E+00 ( -3.276eV) occ=1.000 -0.5262737E+00 ( -14.321eV) occ=1.000 -0.5514477E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9625159E-01 ( 2.619eV) occ=1.000 0.6528824E-01 ( 1.777eV) occ=1.000 0.4679755E-01 ( 1.273eV) occ=1.000 0.2056347E-01 ( 0.560eV) occ=1.000 -0.6287901E-01 ( -1.711eV) occ=1.000 -0.1209040E+00 ( -3.290eV) occ=1.000 -0.5252698E+00 ( -14.293eV) occ=1.000 -0.5524059E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9382969E-01 ( 2.553eV) occ=1.000 0.6703302E-01 ( 1.824eV) occ=1.000 0.5113281E-01 ( 1.391eV) occ=1.000 0.1784120E-01 ( 0.485eV) occ=1.000 -0.6750324E-01 ( -1.837eV) occ=1.000 -0.1171777E+00 ( -3.189eV) occ=1.000 -0.5268148E+00 ( -14.335eV) occ=1.000 -0.5510137E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672306E-01 ( 1.544eV) occ=1.000 0.4485715E-01 ( 1.221eV) occ=1.000 0.4273062E-01 ( 1.163eV) occ=1.000 0.2281380E-02 ( 0.062eV) occ=1.000 -0.8860406E-01 ( -2.411eV) occ=1.000 -0.9060772E-01 ( -2.466eV) occ=1.000 -0.5316885E+00 ( -14.468eV) occ=1.000 -0.5332729E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034163E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00007 -0.00008 -0.00003) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00005 -0.00046 ) 2 O ( -0.00017 -0.00010 0.00100 ) 3 O ( 0.00014 0.00001 -0.00026 ) 4 H ( 0.00007 0.00009 -0.00066 ) 5 H ( 0.00012 0.00010 -0.00017 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.135830E-02 |F|/nion = 0.271660E-03 max|Fatom|= 0.101913E-02 ( 0.052eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00001 0.00005 ) ( 0.00000 0.00000 -0.00004 ) ( 0.00008 -0.00001 0.00012 ) =================================================== |S| = 0.15881E-03 pressure = 0.307E-04 au = 0.904E-02 Mbar = 0.904E+00 GPa = 0.892E+04 atm dE/da = -0.00002 dE/db = 0.00000 dE/dc = 0.00012 dE/dalpha = 0.00008 dE/dbeta = -0.00048 dE/dgamma = 0.00005 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257982E+01 main loop : 0.294762E+01 epilogue : 0.399916E+00 total : 0.592736E+01 cputime/step: 0.368453E+00 ( 8 evalulations, 3 linesearches) Time spent doing total step FFTs : 0.395987E-01 0.494983E-02 dot products : 0.575154E+00 0.718942E-01 geodesic : 0.182283E-01 0.227854E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.461302E-01 0.576627E-02 local pseudopotentials : 0.152969E-02 0.191212E-03 non-local pseudopotentials : 0.395365E-01 0.494206E-02 hartree potentials : 0.692605E-03 0.865756E-04 ion-ion interaction : 0.172720E-01 0.215900E-02 structure factors : 0.152800E-02 0.191000E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.384431E-01 0.480538E-02 queue fft : 0.136437E+00 0.170547E-01 queue fft (serial) : 0.320084E-01 0.400106E-02 queue fft (message passing): 0.101718E+00 0.127148E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:12 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 113 -34.39034163 -2.8D-07 0.00848 0.00247 0.00003 0.00008 1298.4 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:12 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.037 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.527 beta= 89.520 gamma= 120.024 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64309487 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:14 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033949E+02 -0.84909E-06 0.64468E-04 20 -0.3439034195E+02 -0.42391E-07 0.15141E-06 30 -0.3439034198E+02 -0.32878E-07 0.51343E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034198E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066505462E+01 ( -0.25831E+00/electron) hartree energy : 0.1088626528E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632585011E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374312547E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430708337E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159755856E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958633992E+01 ( -0.24483E+00/electron) K.S. V_Hart energy : 0.2177253056E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093813925E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119756409E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672004E-01 ( 1.543eV) occ=1.000 0.4493330E-01 ( 1.223eV) occ=1.000 0.4265513E-01 ( 1.161eV) occ=1.000 0.2307600E-02 ( 0.063eV) occ=1.000 -0.8852902E-01 ( -2.409eV) occ=1.000 -0.9072028E-01 ( -2.469eV) occ=1.000 -0.5316690E+00 ( -14.468eV) occ=1.000 -0.5333801E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9609124E-01 ( 2.615eV) occ=1.000 0.6523600E-01 ( 1.775eV) occ=1.000 0.4542858E-01 ( 1.236eV) occ=1.000 0.2212195E-01 ( 0.602eV) occ=1.000 -0.6395014E-01 ( -1.740eV) occ=1.000 -0.1203589E+00 ( -3.275eV) occ=1.000 -0.5263901E+00 ( -14.324eV) occ=1.000 -0.5514139E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9458953E-01 ( 2.574eV) occ=1.000 0.6676223E-01 ( 1.817eV) occ=1.000 0.5135480E-01 ( 1.397eV) occ=1.000 0.1520898E-01 ( 0.414eV) occ=1.000 -0.6525029E-01 ( -1.776eV) occ=1.000 -0.1172019E+00 ( -3.189eV) occ=1.000 -0.5267959E+00 ( -14.335eV) occ=1.000 -0.5512637E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9386834E-01 ( 2.554eV) occ=1.000 0.6705686E-01 ( 1.825eV) occ=1.000 0.5116203E-01 ( 1.392eV) occ=1.000 0.1767657E-01 ( 0.481eV) occ=1.000 -0.6746246E-01 ( -1.836eV) occ=1.000 -0.1171385E+00 ( -3.188eV) occ=1.000 -0.5268590E+00 ( -14.337eV) occ=1.000 -0.5510732E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055885E+00 ( 2.873eV) occ=1.000 0.1046716E+00 ( 2.848eV) occ=1.000 0.8304199E-01 ( 2.260eV) occ=1.000 0.8250688E-01 ( 2.245eV) occ=1.000 -0.3906010E-01 ( -1.063eV) occ=1.000 -0.1413256E+00 ( -3.846eV) occ=1.000 -0.5295911E+00 ( -14.411eV) occ=1.000 -0.5725483E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9608456E-01 ( 2.615eV) occ=1.000 0.6525632E-01 ( 1.776eV) occ=1.000 0.4552017E-01 ( 1.239eV) occ=1.000 0.2206391E-01 ( 0.600eV) occ=1.000 -0.6387402E-01 ( -1.738eV) occ=1.000 -0.1204287E+00 ( -3.277eV) occ=1.000 -0.5262992E+00 ( -14.321eV) occ=1.000 -0.5515045E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9631028E-01 ( 2.621eV) occ=1.000 0.6532910E-01 ( 1.778eV) occ=1.000 0.4682208E-01 ( 1.274eV) occ=1.000 0.2046255E-01 ( 0.557eV) occ=1.000 -0.6293028E-01 ( -1.712eV) occ=1.000 -0.1208736E+00 ( -3.289eV) occ=1.000 -0.5252922E+00 ( -14.294eV) occ=1.000 -0.5524660E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383511E-01 ( 2.553eV) occ=1.000 0.6707489E-01 ( 1.825eV) occ=1.000 0.5114200E-01 ( 1.392eV) occ=1.000 0.1782957E-01 ( 0.485eV) occ=1.000 -0.6756066E-01 ( -1.838eV) occ=1.000 -0.1171747E+00 ( -3.189eV) occ=1.000 -0.5268386E+00 ( -14.336eV) occ=1.000 -0.5510735E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671602E-01 ( 1.543eV) occ=1.000 0.4492414E-01 ( 1.222eV) occ=1.000 0.4266188E-01 ( 1.161eV) occ=1.000 0.2307864E-02 ( 0.063eV) occ=1.000 -0.8856286E-01 ( -2.410eV) occ=1.000 -0.9068740E-01 ( -2.468eV) occ=1.000 -0.5316792E+00 ( -14.468eV) occ=1.000 -0.5333703E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439034198E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262782E+01 main loop : 0.148425E+01 epilogue : 0.398172E+00 total : 0.451024E+01 cputime/step: 0.302909E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181204E+00 0.369804E-02 dot products : 0.377326E+00 0.770053E-02 geodesic : 0.140459E+00 0.286651E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.251608E+00 0.513486E-02 local pseudopotentials : 0.123024E-03 0.251069E-05 non-local pseudopotentials : 0.815840E-01 0.166498E-02 hartree potentials : 0.372982E-02 0.761188E-04 ion-ion interaction : 0.540400E-02 0.110286E-03 structure factors : 0.328517E-02 0.670442E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168478E+00 0.343832E-02 queue fft : 0.828622E+00 0.169106E-01 queue fft (serial) : 0.196512E+00 0.401045E-02 queue fft (message passing): 0.615281E+00 0.125568E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:16 2012 <<< Line search: step= 0.70 grad=-6.3D-06 hess= 8.3D-06 energy= -34.390342 mode=downhill new step= 0.38 predicted energy= -34.390343 -------- Step 114 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02034722 -0.04129283 4.48650368 2 O 8.0000 0.88578604 1.54472165 1.03640214 3 O 8.0000 1.80045489 -0.04843706 3.44636459 4 H 1.0000 0.88952538 1.52937041 1.98182094 5 H 1.0000 1.79004875 -0.03518182 2.50130780 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.020 -0.041 4.487 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.528 beta= 89.513 gamma= 120.025 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:16 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.528 beta= 89.513 gamma= 120.025 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64309119 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:19 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034195E+02 -0.18028E-06 0.13588E-04 20 -0.3439034219E+02 -0.92992E-07 0.69571E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034219E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066390902E+01 ( -0.25830E+00/electron) hartree energy : 0.1088634581E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632552121E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374314527E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430680255E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159757731E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958371965E+01 ( -0.24480E+00/electron) K.S. V_Hart energy : 0.2177269162E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093809192E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119583527E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672333E-01 ( 1.544eV) occ=1.000 0.4489800E-01 ( 1.222eV) occ=1.000 0.4269666E-01 ( 1.162eV) occ=1.000 0.2298620E-02 ( 0.063eV) occ=1.000 -0.8856287E-01 ( -2.410eV) occ=1.000 -0.9066162E-01 ( -2.467eV) occ=1.000 -0.5316896E+00 ( -14.468eV) occ=1.000 -0.5333226E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9608877E-01 ( 2.615eV) occ=1.000 0.6521965E-01 ( 1.775eV) occ=1.000 0.4545256E-01 ( 1.237eV) occ=1.000 0.2211238E-01 ( 0.602eV) occ=1.000 -0.6394094E-01 ( -1.740eV) occ=1.000 -0.1203437E+00 ( -3.275eV) occ=1.000 -0.5263789E+00 ( -14.324eV) occ=1.000 -0.5513899E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9456612E-01 ( 2.573eV) occ=1.000 0.6674710E-01 ( 1.816eV) occ=1.000 0.5136345E-01 ( 1.398eV) occ=1.000 0.1527119E-01 ( 0.416eV) occ=1.000 -0.6530318E-01 ( -1.777eV) occ=1.000 -0.1171605E+00 ( -3.188eV) occ=1.000 -0.5267982E+00 ( -14.335eV) occ=1.000 -0.5512286E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389317E-01 ( 2.555eV) occ=1.000 0.6704890E-01 ( 1.825eV) occ=1.000 0.5115220E-01 ( 1.392eV) occ=1.000 0.1764167E-01 ( 0.480eV) occ=1.000 -0.6738612E-01 ( -1.834eV) occ=1.000 -0.1171596E+00 ( -3.188eV) occ=1.000 -0.5268369E+00 ( -14.336eV) occ=1.000 -0.5510587E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055585E+00 ( 2.872eV) occ=1.000 0.1047052E+00 ( 2.849eV) occ=1.000 0.8302232E-01 ( 2.259eV) occ=1.000 0.8249398E-01 ( 2.245eV) occ=1.000 -0.3902190E-01 ( -1.062eV) occ=1.000 -0.1413193E+00 ( -3.846eV) occ=1.000 -0.5295840E+00 ( -14.411eV) occ=1.000 -0.5725241E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9610904E-01 ( 2.615eV) occ=1.000 0.6524691E-01 ( 1.775eV) occ=1.000 0.4555205E-01 ( 1.240eV) occ=1.000 0.2199570E-01 ( 0.599eV) occ=1.000 -0.6384787E-01 ( -1.737eV) occ=1.000 -0.1204056E+00 ( -3.276eV) occ=1.000 -0.5262891E+00 ( -14.321eV) occ=1.000 -0.5514801E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9628712E-01 ( 2.620eV) occ=1.000 0.6531381E-01 ( 1.777eV) occ=1.000 0.4681418E-01 ( 1.274eV) occ=1.000 0.2051038E-01 ( 0.558eV) occ=1.000 -0.6290489E-01 ( -1.712eV) occ=1.000 -0.1208842E+00 ( -3.289eV) occ=1.000 -0.5252833E+00 ( -14.294eV) occ=1.000 -0.5524402E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383587E-01 ( 2.553eV) occ=1.000 0.6705894E-01 ( 1.825eV) occ=1.000 0.5114114E-01 ( 1.392eV) occ=1.000 0.1783699E-01 ( 0.485eV) occ=1.000 -0.6753174E-01 ( -1.838eV) occ=1.000 -0.1171732E+00 ( -3.188eV) occ=1.000 -0.5268293E+00 ( -14.336eV) occ=1.000 -0.5510477E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672179E-01 ( 1.543eV) occ=1.000 0.4489835E-01 ( 1.222eV) occ=1.000 0.4269424E-01 ( 1.162eV) occ=1.000 0.2298441E-02 ( 0.063eV) occ=1.000 -0.8858061E-01 ( -2.410eV) occ=1.000 -0.9064633E-01 ( -2.467eV) occ=1.000 -0.5316900E+00 ( -14.468eV) occ=1.000 -0.5333225E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034219E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00004 -0.00010) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00003 -0.00002 -0.00037 ) 2 O ( 0.00001 -0.00014 0.00047 ) 3 O ( 0.00002 0.00016 0.00009 ) 4 H ( 0.00006 0.00005 -0.00016 ) 5 H ( 0.00007 0.00006 0.00011 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.683650E-03 |F|/nion = 0.136730E-03 max|Fatom|= 0.490490E-03 ( 0.025eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00002 0.00001 ) ( 0.00001 0.00002 -0.00002 ) ( 0.00001 -0.00002 0.00009 ) =================================================== |S| = 0.10322E-03 pressure = 0.448E-04 au = 0.132E-01 Mbar = 0.132E+01 GPa = 0.130E+05 atm dE/da = 0.00001 dE/db = 0.00002 dE/dc = 0.00009 dE/dalpha = 0.00010 dE/dbeta = -0.00007 dE/dgamma = -0.00011 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258905E+01 main loop : 0.358798E+01 epilogue : 0.401580E+00 total : 0.657860E+01 cputime/step: 0.123723E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.116162E+00 0.400558E-02 dot products : 0.664960E+00 0.229296E-01 geodesic : 0.786009E-01 0.271038E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.153223E+00 0.528354E-02 local pseudopotentials : 0.151300E-02 0.521726E-04 non-local pseudopotentials : 0.742550E-01 0.256052E-02 hartree potentials : 0.226760E-02 0.781931E-04 ion-ion interaction : 0.190842E-01 0.658076E-03 structure factors : 0.273726E-02 0.943882E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.107946E+00 0.372228E-02 queue fft : 0.491756E+00 0.169571E-01 queue fft (serial) : 0.117162E+00 0.404008E-02 queue fft (message passing): 0.364709E+00 0.125762E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:23 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 114 -34.39034219 -5.5D-07 0.00398 0.00122 0.00011 0.00024 1309.5 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:23 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.078 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.525 beta= 89.515 gamma= 120.028 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64308304 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034258E+02 -0.84965E-07 0.48688E-05 20 -0.3439034265E+02 -0.71488E-07 0.13526E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:26 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034265E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066361721E+01 ( -0.25830E+00/electron) hartree energy : 0.1088614755E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632609447E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374338992E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430707260E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159745652E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958500292E+01 ( -0.24481E+00/electron) K.S. V_Hart energy : 0.2177229511E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093816600E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119767792E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672658E-01 ( 1.544eV) occ=1.000 0.4489254E-01 ( 1.222eV) occ=1.000 0.4270793E-01 ( 1.162eV) occ=1.000 0.2307019E-02 ( 0.063eV) occ=1.000 -0.8855343E-01 ( -2.410eV) occ=1.000 -0.9067530E-01 ( -2.467eV) occ=1.000 -0.5316900E+00 ( -14.468eV) occ=1.000 -0.5333253E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9609216E-01 ( 2.615eV) occ=1.000 0.6522823E-01 ( 1.775eV) occ=1.000 0.4545591E-01 ( 1.237eV) occ=1.000 0.2211684E-01 ( 0.602eV) occ=1.000 -0.6394484E-01 ( -1.740eV) occ=1.000 -0.1203443E+00 ( -3.275eV) occ=1.000 -0.5263762E+00 ( -14.324eV) occ=1.000 -0.5513948E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.190> orbital energies: 0.9458369E-01 ( 2.574eV) occ=1.000 0.6676989E-01 ( 1.817eV) occ=1.000 0.5136390E-01 ( 1.398eV) occ=1.000 0.1526166E-01 ( 0.415eV) occ=1.000 -0.6529819E-01 ( -1.777eV) occ=1.000 -0.1171685E+00 ( -3.188eV) occ=1.000 -0.5267962E+00 ( -14.335eV) occ=1.000 -0.5512370E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9388835E-01 ( 2.555eV) occ=1.000 0.6705669E-01 ( 1.825eV) occ=1.000 0.5115783E-01 ( 1.392eV) occ=1.000 0.1766029E-01 ( 0.481eV) occ=1.000 -0.6740558E-01 ( -1.834eV) occ=1.000 -0.1171549E+00 ( -3.188eV) occ=1.000 -0.5268395E+00 ( -14.336eV) occ=1.000 -0.5510588E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055763E+00 ( 2.873eV) occ=1.000 0.1046995E+00 ( 2.849eV) occ=1.000 0.8303292E-01 ( 2.259eV) occ=1.000 0.8251220E-01 ( 2.245eV) occ=1.000 -0.3903095E-01 ( -1.062eV) occ=1.000 -0.1413225E+00 ( -3.846eV) occ=1.000 -0.5295841E+00 ( -14.411eV) occ=1.000 -0.5725296E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9610515E-01 ( 2.615eV) occ=1.000 0.6525368E-01 ( 1.776eV) occ=1.000 0.4554661E-01 ( 1.239eV) occ=1.000 0.2202152E-01 ( 0.599eV) occ=1.000 -0.6385630E-01 ( -1.738eV) occ=1.000 -0.1204083E+00 ( -3.277eV) occ=1.000 -0.5262909E+00 ( -14.321eV) occ=1.000 -0.5514809E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9630569E-01 ( 2.621eV) occ=1.000 0.6533570E-01 ( 1.778eV) occ=1.000 0.4681266E-01 ( 1.274eV) occ=1.000 0.2050391E-01 ( 0.558eV) occ=1.000 -0.6290313E-01 ( -1.712eV) occ=1.000 -0.1208889E+00 ( -3.290eV) occ=1.000 -0.5252844E+00 ( -14.294eV) occ=1.000 -0.5524462E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9383975E-01 ( 2.554eV) occ=1.000 0.6706648E-01 ( 1.825eV) occ=1.000 0.5114411E-01 ( 1.392eV) occ=1.000 0.1783397E-01 ( 0.485eV) occ=1.000 -0.6752599E-01 ( -1.837eV) occ=1.000 -0.1171761E+00 ( -3.189eV) occ=1.000 -0.5268289E+00 ( -14.336eV) occ=1.000 -0.5510508E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672447E-01 ( 1.544eV) occ=1.000 0.4489179E-01 ( 1.222eV) occ=1.000 0.4270654E-01 ( 1.162eV) occ=1.000 0.2306925E-02 ( 0.063eV) occ=1.000 -0.8857794E-01 ( -2.410eV) occ=1.000 -0.9065291E-01 ( -2.467eV) occ=1.000 -0.5316929E+00 ( -14.468eV) occ=1.000 -0.5333227E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034265E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261423E+01 main loop : 0.818330E+00 epilogue : 0.401637E+00 total : 0.383419E+01 cputime/step: 0.303085E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.101329E+00 0.375292E-02 dot products : 0.284136E+00 0.105235E-01 geodesic : 0.719910E-01 0.266633E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.139008E+00 0.514843E-02 local pseudopotentials : 0.121832E-03 0.451229E-05 non-local pseudopotentials : 0.456798E-01 0.169184E-02 hartree potentials : 0.205231E-02 0.760114E-04 ion-ion interaction : 0.362968E-02 0.134433E-03 structure factors : 0.199699E-02 0.739626E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.941671E-01 0.348767E-02 queue fft : 0.458258E+00 0.169725E-01 queue fft (serial) : 0.108557E+00 0.402065E-02 queue fft (message passing): 0.340766E+00 0.126210E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:27 2012 <<< Line search: step= 0.90 grad=-6.3D-07 hess= 1.3D-07 energy= -34.390343 mode=downhill new step= 2.46 predicted energy= -34.390343 -------- Step 115 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02033690 -0.04071733 4.48596763 2 O 8.0000 0.88543207 1.54489614 1.03768635 3 O 8.0000 1.80097152 -0.04823090 3.44705587 4 H 1.0000 0.88927187 1.52944277 1.98233015 5 H 1.0000 1.79009579 -0.03523876 2.50159911 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.020 -0.041 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.521 beta= 89.518 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:27 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.077 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.521 beta= 89.518 gamma= 120.034 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64306890 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:29 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034201E+02 -0.27843E-06 0.14549E-04 20 -0.3439034261E+02 -0.84212E-07 0.22701E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034261E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066207005E+01 ( -0.25828E+00/electron) hartree energy : 0.1088591678E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632722456E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374381121E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430760911E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159730323E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958744321E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177183357E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093831485E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120031518E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674054E-01 ( 1.544eV) occ=1.000 0.4490308E-01 ( 1.222eV) occ=1.000 0.4272546E-01 ( 1.163eV) occ=1.000 0.2328954E-02 ( 0.063eV) occ=1.000 -0.8852675E-01 ( -2.409eV) occ=1.000 -0.9069248E-01 ( -2.468eV) occ=1.000 -0.5316881E+00 ( -14.468eV) occ=1.000 -0.5333336E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610904E-01 ( 2.615eV) occ=1.000 0.6525255E-01 ( 1.776eV) occ=1.000 0.4547001E-01 ( 1.237eV) occ=1.000 0.2213277E-01 ( 0.602eV) occ=1.000 -0.6394358E-01 ( -1.740eV) occ=1.000 -0.1203375E+00 ( -3.275eV) occ=1.000 -0.5263708E+00 ( -14.323eV) occ=1.000 -0.5514050E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9462518E-01 ( 2.575eV) occ=1.000 0.6681867E-01 ( 1.818eV) occ=1.000 0.5137518E-01 ( 1.398eV) occ=1.000 0.1525016E-01 ( 0.415eV) occ=1.000 -0.6527947E-01 ( -1.776eV) occ=1.000 -0.1171751E+00 ( -3.189eV) occ=1.000 -0.5267916E+00 ( -14.335eV) occ=1.000 -0.5512538E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389053E-01 ( 2.555eV) occ=1.000 0.6707933E-01 ( 1.825eV) occ=1.000 0.5117769E-01 ( 1.393eV) occ=1.000 0.1770026E-01 ( 0.482eV) occ=1.000 -0.6743275E-01 ( -1.835eV) occ=1.000 -0.1171378E+00 ( -3.188eV) occ=1.000 -0.5268435E+00 ( -14.336eV) occ=1.000 -0.5510602E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056190E+00 ( 2.874eV) occ=1.000 0.1047006E+00 ( 2.849eV) occ=1.000 0.8306101E-01 ( 2.260eV) occ=1.000 0.8255319E-01 ( 2.246eV) occ=1.000 -0.3903863E-01 ( -1.062eV) occ=1.000 -0.1413206E+00 ( -3.846eV) occ=1.000 -0.5295828E+00 ( -14.411eV) occ=1.000 -0.5725410E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9610915E-01 ( 2.615eV) occ=1.000 0.6527445E-01 ( 1.776eV) occ=1.000 0.4554392E-01 ( 1.239eV) occ=1.000 0.2207647E-01 ( 0.601eV) occ=1.000 -0.6386253E-01 ( -1.738eV) occ=1.000 -0.1204057E+00 ( -3.276eV) occ=1.000 -0.5262933E+00 ( -14.321eV) occ=1.000 -0.5514836E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9634897E-01 ( 2.622eV) occ=1.000 0.6538290E-01 ( 1.779eV) occ=1.000 0.4681951E-01 ( 1.274eV) occ=1.000 0.2050003E-01 ( 0.558eV) occ=1.000 -0.6289251E-01 ( -1.711eV) occ=1.000 -0.1208886E+00 ( -3.290eV) occ=1.000 -0.5252852E+00 ( -14.294eV) occ=1.000 -0.5524582E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385734E-01 ( 2.554eV) occ=1.000 0.6708900E-01 ( 1.826eV) occ=1.000 0.5115952E-01 ( 1.392eV) occ=1.000 0.1783475E-01 ( 0.485eV) occ=1.000 -0.6750773E-01 ( -1.837eV) occ=1.000 -0.1171730E+00 ( -3.188eV) occ=1.000 -0.5268275E+00 ( -14.336eV) occ=1.000 -0.5510576E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673751E-01 ( 1.544eV) occ=1.000 0.4490047E-01 ( 1.222eV) occ=1.000 0.4272577E-01 ( 1.163eV) occ=1.000 0.2329005E-02 ( 0.063eV) occ=1.000 -0.8856371E-01 ( -2.410eV) occ=1.000 -0.9065707E-01 ( -2.467eV) occ=1.000 -0.5316954E+00 ( -14.468eV) occ=1.000 -0.5333267E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034261E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00002 -0.00026) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00003 0.00012 ) 2 O ( 0.00016 -0.00021 -0.00004 ) 3 O ( -0.00016 0.00025 -0.00022 ) 4 H ( 0.00006 0.00002 0.00066 ) 5 H ( 0.00009 0.00004 0.00058 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.999841E-03 |F|/nion = 0.199968E-03 max|Fatom|= 0.658872E-03 ( 0.034eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00003 0.00002 -0.00002 ) ( 0.00000 0.00000 0.00000 ) ( -0.00003 -0.00002 0.00005 ) =================================================== |S| = 0.71111E-04 pressure = 0.243E-04 au = 0.714E-02 Mbar = 0.714E+00 GPa = 0.704E+04 atm dE/da = 0.00002 dE/db = 0.00000 dE/dc = 0.00005 dE/dalpha = 0.00011 dE/dbeta = 0.00016 dE/dgamma = -0.00010 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260871E+01 main loop : 0.370902E+01 epilogue : 0.398882E+00 total : 0.671662E+01 cputime/step: 0.112395E+00 ( 33 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.129734E+00 0.393132E-02 dot products : 0.685206E+00 0.207638E-01 geodesic : 0.948326E-01 0.287372E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.173675E+00 0.526287E-02 local pseudopotentials : 0.151277E-02 0.458414E-04 non-local pseudopotentials : 0.802679E-01 0.243236E-02 hartree potentials : 0.255847E-02 0.775294E-04 ion-ion interaction : 0.190771E-01 0.578093E-03 structure factors : 0.373171E-02 0.113082E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.121197E+00 0.367262E-02 queue fft : 0.558689E+00 0.169300E-01 queue fft (serial) : 0.132078E+00 0.400235E-02 queue fft (message passing): 0.415221E+00 0.125825E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:34 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 115 -34.39034261 -4.2D-07 0.00556 0.00180 0.00012 0.00029 1320.1 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:34 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.076 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.515 beta= 89.511 gamma= 120.040 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305003 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:36 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033159E+02 -0.29192E-05 0.16320E-03 20 -0.3439033979E+02 -0.10805E-06 0.39242E-06 30 -0.3439033988E+02 -0.81283E-07 0.93284E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:38 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033988E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066122865E+01 ( -0.25827E+00/electron) hartree energy : 0.1088575335E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632905621E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374411338E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430847865E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159723608E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959158015E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2177150669E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093855533E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120367415E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675709E-01 ( 1.544eV) occ=1.000 0.4492591E-01 ( 1.223eV) occ=1.000 0.4273291E-01 ( 1.163eV) occ=1.000 0.2357073E-02 ( 0.064eV) occ=1.000 -0.8852246E-01 ( -2.409eV) occ=1.000 -0.9069944E-01 ( -2.468eV) occ=1.000 -0.5317213E+00 ( -14.469eV) occ=1.000 -0.5333449E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613756E-01 ( 2.616eV) occ=1.000 0.6528204E-01 ( 1.776eV) occ=1.000 0.4550621E-01 ( 1.238eV) occ=1.000 0.2213095E-01 ( 0.602eV) occ=1.000 -0.6396441E-01 ( -1.741eV) occ=1.000 -0.1203263E+00 ( -3.274eV) occ=1.000 -0.5263756E+00 ( -14.324eV) occ=1.000 -0.5514410E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9466433E-01 ( 2.576eV) occ=1.000 0.6687237E-01 ( 1.820eV) occ=1.000 0.5139813E-01 ( 1.399eV) occ=1.000 0.1526408E-01 ( 0.415eV) occ=1.000 -0.6532209E-01 ( -1.778eV) occ=1.000 -0.1171551E+00 ( -3.188eV) occ=1.000 -0.5268108E+00 ( -14.335eV) occ=1.000 -0.5512868E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390623E-01 ( 2.555eV) occ=1.000 0.6711255E-01 ( 1.826eV) occ=1.000 0.5119435E-01 ( 1.393eV) occ=1.000 0.1774061E-01 ( 0.483eV) occ=1.000 -0.6746020E-01 ( -1.836eV) occ=1.000 -0.1171424E+00 ( -3.188eV) occ=1.000 -0.5268595E+00 ( -14.337eV) occ=1.000 -0.5510842E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056547E+00 ( 2.875eV) occ=1.000 0.1047294E+00 ( 2.850eV) occ=1.000 0.8309481E-01 ( 2.261eV) occ=1.000 0.8260106E-01 ( 2.248eV) occ=1.000 -0.3906514E-01 ( -1.063eV) occ=1.000 -0.1413250E+00 ( -3.846eV) occ=1.000 -0.5295970E+00 ( -14.411eV) occ=1.000 -0.5725727E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613071E-01 ( 2.616eV) occ=1.000 0.6530003E-01 ( 1.777eV) occ=1.000 0.4554123E-01 ( 1.239eV) occ=1.000 0.2212103E-01 ( 0.602eV) occ=1.000 -0.6389131E-01 ( -1.739eV) occ=1.000 -0.1203935E+00 ( -3.276eV) occ=1.000 -0.5263246E+00 ( -14.322eV) occ=1.000 -0.5514950E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9638824E-01 ( 2.623eV) occ=1.000 0.6543645E-01 ( 1.781eV) occ=1.000 0.4680590E-01 ( 1.274eV) occ=1.000 0.2053581E-01 ( 0.559eV) occ=1.000 -0.6287000E-01 ( -1.711eV) occ=1.000 -0.1209178E+00 ( -3.290eV) occ=1.000 -0.5252994E+00 ( -14.294eV) occ=1.000 -0.5524949E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389151E-01 ( 2.555eV) occ=1.000 0.6711345E-01 ( 1.826eV) occ=1.000 0.5117632E-01 ( 1.393eV) occ=1.000 0.1780424E-01 ( 0.484eV) occ=1.000 -0.6745708E-01 ( -1.836eV) occ=1.000 -0.1171899E+00 ( -3.189eV) occ=1.000 -0.5268426E+00 ( -14.336eV) occ=1.000 -0.5510851E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675424E-01 ( 1.544eV) occ=1.000 0.4492642E-01 ( 1.223eV) occ=1.000 0.4272997E-01 ( 1.163eV) occ=1.000 0.2357045E-02 ( 0.064eV) occ=1.000 -0.8857478E-01 ( -2.410eV) occ=1.000 -0.9064873E-01 ( -2.467eV) occ=1.000 -0.5317295E+00 ( -14.469eV) occ=1.000 -0.5333371E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439033988E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259962E+01 main loop : 0.148164E+01 epilogue : 0.396449E+00 total : 0.447772E+01 cputime/step: 0.302377E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.182077E+00 0.371586E-02 dot products : 0.366473E+00 0.747904E-02 geodesic : 0.137226E+00 0.280053E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.252244E+00 0.514784E-02 local pseudopotentials : 0.128984E-03 0.263234E-05 non-local pseudopotentials : 0.815611E-01 0.166451E-02 hartree potentials : 0.372624E-02 0.760458E-04 ion-ion interaction : 0.539899E-02 0.110183E-03 structure factors : 0.330185E-02 0.673847E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168689E+00 0.344263E-02 queue fft : 0.830818E+00 0.169555E-01 queue fft (serial) : 0.195962E+00 0.399922E-02 queue fft (message passing): 0.618353E+00 0.126195E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:38 2012 <<< Line search: step= 1.00 grad=-3.0D-06 hess= 5.8D-06 energy= -34.390340 mode=bracket new step= 0.26 predicted energy= -34.390343 -------- Step 116 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02060137 -0.04057612 4.48587513 2 O 8.0000 0.88552163 1.54494024 1.03840328 3 O 8.0000 1.80134288 -0.04801000 3.44761472 4 H 1.0000 0.88929730 1.52945284 1.98280762 5 H 1.0000 1.79027803 -0.03531613 2.50202937 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.020 -0.041 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.519 beta= 89.516 gamma= 120.035 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:38 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.077 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.519 beta= 89.516 gamma= 120.035 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64306395 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033861E+02 -0.15079E-05 0.88945E-04 20 -0.3439034250E+02 -0.46339E-07 0.18137E-06 30 -0.3439034253E+02 -0.33891E-07 0.39375E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:42 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034253E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066187037E+01 ( -0.25827E+00/electron) hartree energy : 0.1088587047E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632769371E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374389166E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430783048E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159728020E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958851348E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177174094E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093837600E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120119136E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674453E-01 ( 1.544eV) occ=1.000 0.4489946E-01 ( 1.222eV) occ=1.000 0.4273729E-01 ( 1.163eV) occ=1.000 0.2337065E-02 ( 0.064eV) occ=1.000 -0.8852536E-01 ( -2.409eV) occ=1.000 -0.9069435E-01 ( -2.468eV) occ=1.000 -0.5316953E+00 ( -14.468eV) occ=1.000 -0.5333400E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9611594E-01 ( 2.615eV) occ=1.000 0.6526164E-01 ( 1.776eV) occ=1.000 0.4547890E-01 ( 1.238eV) occ=1.000 0.2213274E-01 ( 0.602eV) occ=1.000 -0.6394902E-01 ( -1.740eV) occ=1.000 -0.1203344E+00 ( -3.274eV) occ=1.000 -0.5263727E+00 ( -14.323eV) occ=1.000 -0.5514156E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463419E-01 ( 2.575eV) occ=1.000 0.6683374E-01 ( 1.819eV) occ=1.000 0.5138119E-01 ( 1.398eV) occ=1.000 0.1525443E-01 ( 0.415eV) occ=1.000 -0.6529021E-01 ( -1.777eV) occ=1.000 -0.1171698E+00 ( -3.188eV) occ=1.000 -0.5267973E+00 ( -14.335eV) occ=1.000 -0.5512637E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389379E-01 ( 2.555eV) occ=1.000 0.6708959E-01 ( 1.826eV) occ=1.000 0.5118144E-01 ( 1.393eV) occ=1.000 0.1771161E-01 ( 0.482eV) occ=1.000 -0.6744020E-01 ( -1.835eV) occ=1.000 -0.1171387E+00 ( -3.188eV) occ=1.000 -0.5268485E+00 ( -14.336eV) occ=1.000 -0.5510677E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056268E+00 ( 2.874eV) occ=1.000 0.1047072E+00 ( 2.849eV) occ=1.000 0.8307194E-01 ( 2.261eV) occ=1.000 0.8256698E-01 ( 2.247eV) occ=1.000 -0.3904577E-01 ( -1.062eV) occ=1.000 -0.1413215E+00 ( -3.846eV) occ=1.000 -0.5295872E+00 ( -14.411eV) occ=1.000 -0.5725504E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9611412E-01 ( 2.615eV) occ=1.000 0.6528253E-01 ( 1.776eV) occ=1.000 0.4554167E-01 ( 1.239eV) occ=1.000 0.2208984E-01 ( 0.601eV) occ=1.000 -0.6387011E-01 ( -1.738eV) occ=1.000 -0.1204024E+00 ( -3.276eV) occ=1.000 -0.5263022E+00 ( -14.322eV) occ=1.000 -0.5514878E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9635813E-01 ( 2.622eV) occ=1.000 0.6539777E-01 ( 1.780eV) occ=1.000 0.4681576E-01 ( 1.274eV) occ=1.000 0.2051050E-01 ( 0.558eV) occ=1.000 -0.6288672E-01 ( -1.711eV) occ=1.000 -0.1208959E+00 ( -3.290eV) occ=1.000 -0.5252896E+00 ( -14.294eV) occ=1.000 -0.5524690E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386555E-01 ( 2.554eV) occ=1.000 0.6709693E-01 ( 1.826eV) occ=1.000 0.5116329E-01 ( 1.392eV) occ=1.000 0.1782719E-01 ( 0.485eV) occ=1.000 -0.6749444E-01 ( -1.837eV) occ=1.000 -0.1171772E+00 ( -3.189eV) occ=1.000 -0.5268322E+00 ( -14.336eV) occ=1.000 -0.5510660E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674154E-01 ( 1.544eV) occ=1.000 0.4489773E-01 ( 1.222eV) occ=1.000 0.4273667E-01 ( 1.163eV) occ=1.000 0.2337100E-02 ( 0.064eV) occ=1.000 -0.8856620E-01 ( -2.410eV) occ=1.000 -0.9065506E-01 ( -2.467eV) occ=1.000 -0.5317029E+00 ( -14.468eV) occ=1.000 -0.5333328E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034253E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00024) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00004 0.00027 ) 2 O ( 0.00014 -0.00022 -0.00025 ) 3 O ( -0.00013 0.00028 -0.00025 ) 4 H ( 0.00004 -0.00002 0.00082 ) 5 H ( 0.00004 0.00002 0.00068 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.122783E-02 |F|/nion = 0.245566E-03 max|Fatom|= 0.824064E-03 ( 0.042eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00001 -0.00002 ) ( -0.00001 0.00000 0.00000 ) ( -0.00003 -0.00002 0.00004 ) =================================================== |S| = 0.59688E-04 pressure = 0.183E-04 au = 0.539E-02 Mbar = 0.539E+00 GPa = 0.532E+04 atm dE/da = 0.00002 dE/db = 0.00000 dE/dc = 0.00004 dE/dalpha = 0.00011 dE/dbeta = 0.00018 dE/dgamma = -0.00004 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261146E+01 main loop : 0.418870E+01 epilogue : 0.396977E+00 total : 0.719714E+01 cputime/step: 0.854837E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.190110E+00 0.387980E-02 dot products : 0.731591E+00 0.149304E-01 geodesic : 0.136965E+00 0.279519E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.255520E+00 0.521469E-02 local pseudopotentials : 0.220013E-02 0.449005E-04 non-local pseudopotentials : 0.106084E+00 0.216499E-02 hartree potentials : 0.374675E-02 0.764642E-04 ion-ion interaction : 0.208693E-01 0.425903E-03 structure factors : 0.391815E-02 0.799622E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175874E+00 0.358927E-02 queue fft : 0.828895E+00 0.169162E-01 queue fft (serial) : 0.196730E+00 0.401489E-02 queue fft (message passing): 0.615956E+00 0.125705E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:45 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 116 -34.39034253 7.7D-08 0.00698 0.00223 0.00006 0.00016 1331.8 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:45 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.043 -0.074 8.478 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.498 beta= 89.501 gamma= 120.053 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64301537 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:48 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439010938E+02 -0.63981E-04 0.37292E-02 20 -0.3439028408E+02 -0.22459E-05 0.86944E-05 30 -0.3439028985E+02 -0.10904E-06 0.34007E-07 40 -0.3439028993E+02 -0.83260E-07 0.18276E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:50 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439028993E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066525725E+01 ( -0.25832E+00/electron) hartree energy : 0.1088646834E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8633539213E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374313917E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2431137258E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159815652E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1960358083E+01 ( -0.24504E+00/electron) K.S. V_Hart energy : 0.2177293669E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093938253E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120858328E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5681858E-01 ( 1.546eV) occ=1.000 0.4559923E-01 ( 1.241eV) occ=1.000 0.4209302E-01 ( 1.145eV) occ=1.000 0.2363538E-02 ( 0.064eV) occ=1.000 -0.8847655E-01 ( -2.408eV) occ=1.000 -0.9081858E-01 ( -2.471eV) occ=1.000 -0.5316104E+00 ( -14.466eV) occ=1.000 -0.5337058E+00 ( -14.523eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9630320E-01 ( 2.621eV) occ=1.000 0.6525183E-01 ( 1.776eV) occ=1.000 0.4569537E-01 ( 1.243eV) occ=1.000 0.2193912E-01 ( 0.597eV) occ=1.000 -0.6408097E-01 ( -1.744eV) occ=1.000 -0.1202927E+00 ( -3.273eV) occ=1.000 -0.5264389E+00 ( -14.325eV) occ=1.000 -0.5516162E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9478152E-01 ( 2.579eV) occ=1.000 0.6686097E-01 ( 1.819eV) occ=1.000 0.5149074E-01 ( 1.401eV) occ=1.000 0.1534684E-01 ( 0.418eV) occ=1.000 -0.6561985E-01 ( -1.786eV) occ=1.000 -0.1170610E+00 ( -3.185eV) occ=1.000 -0.5269268E+00 ( -14.339eV) occ=1.000 -0.5514336E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9402733E-01 ( 2.559eV) occ=1.000 0.6706064E-01 ( 1.825eV) occ=1.000 0.5125583E-01 ( 1.395eV) occ=1.000 0.1777030E-01 ( 0.484eV) occ=1.000 -0.6754330E-01 ( -1.838eV) occ=1.000 -0.1172019E+00 ( -3.189eV) occ=1.000 -0.5269539E+00 ( -14.339eV) occ=1.000 -0.5512262E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057806E+00 ( 2.878eV) occ=1.000 0.1049534E+00 ( 2.856eV) occ=1.000 0.8301386E-01 ( 2.259eV) occ=1.000 0.8255755E-01 ( 2.247eV) occ=1.000 -0.3916293E-01 ( -1.066eV) occ=1.000 -0.1413715E+00 ( -3.847eV) occ=1.000 -0.5296932E+00 ( -14.414eV) occ=1.000 -0.5727171E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9624714E-01 ( 2.619eV) occ=1.000 0.6524067E-01 ( 1.775eV) occ=1.000 0.4561510E-01 ( 1.241eV) occ=1.000 0.2211718E-01 ( 0.602eV) occ=1.000 -0.6400608E-01 ( -1.742eV) occ=1.000 -0.1203930E+00 ( -3.276eV) occ=1.000 -0.5264546E+00 ( -14.326eV) occ=1.000 -0.5516078E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9649922E-01 ( 2.626eV) occ=1.000 0.6543359E-01 ( 1.781eV) occ=1.000 0.4675093E-01 ( 1.272eV) occ=1.000 0.2064190E-01 ( 0.562eV) occ=1.000 -0.6280201E-01 ( -1.709eV) occ=1.000 -0.1210705E+00 ( -3.295eV) occ=1.000 -0.5253957E+00 ( -14.297eV) occ=1.000 -0.5526562E+00 ( -15.039eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9408885E-01 ( 2.560eV) occ=1.000 0.6705758E-01 ( 1.825eV) occ=1.000 0.5123744E-01 ( 1.394eV) occ=1.000 0.1755766E-01 ( 0.478eV) occ=1.000 -0.6722533E-01 ( -1.829eV) occ=1.000 -0.1173403E+00 ( -3.193eV) occ=1.000 -0.5269173E+00 ( -14.338eV) occ=1.000 -0.5512503E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5681490E-01 ( 1.546eV) occ=1.000 0.4559715E-01 ( 1.241eV) occ=1.000 0.4209127E-01 ( 1.145eV) occ=1.000 0.2363318E-02 ( 0.064eV) occ=1.000 -0.8863444E-01 ( -2.412eV) occ=1.000 -0.9066127E-01 ( -2.467eV) occ=1.000 -0.5316280E+00 ( -14.466eV) occ=1.000 -0.5336889E+00 ( -14.523eV) occ=1.000 Total BAND energy : -0.3439028993E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258624E+01 main loop : 0.222088E+01 epilogue : 0.403188E+00 total : 0.521031E+01 cputime/step: 0.312801E-01 ( 71 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.260896E+00 0.367460E-02 dot products : 0.568220E+00 0.800309E-02 geodesic : 0.276294E+00 0.389147E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.364710E+00 0.513676E-02 local pseudopotentials : 0.124216E-03 0.174952E-05 non-local pseudopotentials : 0.117220E+00 0.165099E-02 hartree potentials : 0.538802E-02 0.758876E-04 ion-ion interaction : 0.722528E-02 0.101764E-03 structure factors : 0.456834E-02 0.643428E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.243016E+00 0.342276E-02 queue fft : 0.120235E+01 0.169345E-01 queue fft (serial) : 0.284293E+00 0.400412E-02 queue fft (message passing): 0.893123E+00 0.125792E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:50 2012 <<< Line search: step= 1.00 grad=-1.6D-05 hess= 6.9D-05 energy= -34.390290 mode=bracket new step= 0.12 predicted energy= -34.390344 -------- Step 117 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02096744 -0.04034357 4.48579035 2 O 8.0000 0.88576611 1.54498948 1.03988823 3 O 8.0000 1.80195618 -0.04742213 3.44890245 4 H 1.0000 0.88929329 1.52944368 1.98388729 5 H 1.0000 1.79053334 -0.03549109 2.50311387 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.040 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.517 beta= 89.514 gamma= 120.037 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:51 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.076 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.517 beta= 89.514 gamma= 120.037 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305817 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:27:53 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439020019E+02 -0.49778E-04 0.28958E-02 20 -0.3439033675E+02 -0.17241E-05 0.68331E-05 30 -0.3439034115E+02 -0.81197E-07 0.24341E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:27:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034115E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066219050E+01 ( -0.25828E+00/electron) hartree energy : 0.1088594840E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632861707E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374380890E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430825720E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159738826E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959040060E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177189680E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093849691E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120207184E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674931E-01 ( 1.544eV) occ=1.000 0.4489912E-01 ( 1.222eV) occ=1.000 0.4274475E-01 ( 1.163eV) occ=1.000 0.2345244E-02 ( 0.064eV) occ=1.000 -0.8853390E-01 ( -2.409eV) occ=1.000 -0.9069487E-01 ( -2.468eV) occ=1.000 -0.5317237E+00 ( -14.469eV) occ=1.000 -0.5333431E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9612940E-01 ( 2.616eV) occ=1.000 0.6527072E-01 ( 1.776eV) occ=1.000 0.4549789E-01 ( 1.238eV) occ=1.000 0.2211665E-01 ( 0.602eV) occ=1.000 -0.6396447E-01 ( -1.741eV) occ=1.000 -0.1203292E+00 ( -3.274eV) occ=1.000 -0.5263825E+00 ( -14.324eV) occ=1.000 -0.5514357E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9464143E-01 ( 2.575eV) occ=1.000 0.6684914E-01 ( 1.819eV) occ=1.000 0.5138873E-01 ( 1.398eV) occ=1.000 0.1527151E-01 ( 0.416eV) occ=1.000 -0.6532969E-01 ( -1.778eV) occ=1.000 -0.1171567E+00 ( -3.188eV) occ=1.000 -0.5268147E+00 ( -14.335eV) occ=1.000 -0.5512800E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9389865E-01 ( 2.555eV) occ=1.000 0.6709912E-01 ( 1.826eV) occ=1.000 0.5118492E-01 ( 1.393eV) occ=1.000 0.1772431E-01 ( 0.482eV) occ=1.000 -0.6745252E-01 ( -1.835eV) occ=1.000 -0.1171460E+00 ( -3.188eV) occ=1.000 -0.5268630E+00 ( -14.337eV) occ=1.000 -0.5510826E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056315E+00 ( 2.874eV) occ=1.000 0.1047231E+00 ( 2.850eV) occ=1.000 0.8308092E-01 ( 2.261eV) occ=1.000 0.8258158E-01 ( 2.247eV) occ=1.000 -0.3906032E-01 ( -1.063eV) occ=1.000 -0.1413277E+00 ( -3.846eV) occ=1.000 -0.5296005E+00 ( -14.411eV) occ=1.000 -0.5725676E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612040E-01 ( 2.616eV) occ=1.000 0.6528890E-01 ( 1.777eV) occ=1.000 0.4554164E-01 ( 1.239eV) occ=1.000 0.2210259E-01 ( 0.601eV) occ=1.000 -0.6388667E-01 ( -1.738eV) occ=1.000 -0.1204011E+00 ( -3.276eV) occ=1.000 -0.5263222E+00 ( -14.322eV) occ=1.000 -0.5514983E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636580E-01 ( 2.622eV) occ=1.000 0.6541280E-01 ( 1.780eV) occ=1.000 0.4680028E-01 ( 1.274eV) occ=1.000 0.2053466E-01 ( 0.559eV) occ=1.000 -0.6287690E-01 ( -1.711eV) occ=1.000 -0.1209166E+00 ( -3.290eV) occ=1.000 -0.5253039E+00 ( -14.294eV) occ=1.000 -0.5524877E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388181E-01 ( 2.555eV) occ=1.000 0.6710401E-01 ( 1.826eV) occ=1.000 0.5116508E-01 ( 1.392eV) occ=1.000 0.1780280E-01 ( 0.484eV) occ=1.000 -0.6746297E-01 ( -1.836eV) occ=1.000 -0.1171962E+00 ( -3.189eV) occ=1.000 -0.5268443E+00 ( -14.336eV) occ=1.000 -0.5510841E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674618E-01 ( 1.544eV) occ=1.000 0.4489809E-01 ( 1.222eV) occ=1.000 0.4274329E-01 ( 1.163eV) occ=1.000 0.2345282E-02 ( 0.064eV) occ=1.000 -0.8858671E-01 ( -2.411eV) occ=1.000 -0.9064349E-01 ( -2.467eV) occ=1.000 -0.5317331E+00 ( -14.469eV) occ=1.000 -0.5333341E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034115E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00003 0.00003 -0.00032) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00003 0.00072 ) 2 O ( 0.00014 -0.00022 -0.00074 ) 3 O ( -0.00014 0.00027 -0.00047 ) 4 H ( 0.00001 -0.00006 0.00120 ) 5 H ( 0.00002 0.00000 0.00088 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.190880E-02 |F|/nion = 0.381759E-03 max|Fatom|= 0.119659E-02 ( 0.062eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00000 -0.00002 ) ( -0.00002 0.00000 -0.00001 ) ( -0.00003 -0.00003 0.00001 ) =================================================== |S| = 0.54177E-04 pressure = 0.721E-05 au = 0.212E-02 Mbar = 0.212E+00 GPa = 0.209E+04 atm dE/da = 0.00003 dE/db = 0.00000 dE/dc = 0.00001 dE/dalpha = 0.00016 dE/dbeta = 0.00018 dE/dgamma = 0.00002 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261632E+01 main loop : 0.479555E+01 epilogue : 0.393711E+00 total : 0.780559E+01 cputime/step: 0.715754E-01 ( 67 evalulations, 30 linesearches) Time spent doing total step FFTs : 0.256052E+00 0.382167E-02 dot products : 0.929026E+00 0.138661E-01 geodesic : 0.253173E+00 0.377870E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.348495E+00 0.520143E-02 local pseudopotentials : 0.151801E-02 0.226569E-04 non-local pseudopotentials : 0.135466E+00 0.202188E-02 hartree potentials : 0.520754E-02 0.777245E-04 ion-ion interaction : 0.209022E-01 0.311972E-03 structure factors : 0.493500E-02 0.736567E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.237221E+00 0.354061E-02 queue fft : 0.113554E+01 0.169484E-01 queue fft (serial) : 0.268278E+00 0.400415E-02 queue fft (message passing): 0.844403E+00 0.126030E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:27:58 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 117 -34.39034115 1.4D-06 0.01014 0.00351 0.00014 0.00033 1344.9 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:27:58 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.075 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.510 beta= 89.510 gamma= 120.040 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305036 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:01 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033489E+02 -0.15373E-05 0.86533E-04 20 -0.3439033908E+02 -0.48152E-07 0.20874E-06 30 -0.3439033911E+02 -0.35333E-07 0.34738E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033911E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066217101E+01 ( -0.25828E+00/electron) hartree energy : 0.1088600296E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632956364E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374378203E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430865187E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159746708E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959169352E+01 ( -0.24490E+00/electron) K.S. V_Hart energy : 0.2177200591E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093861934E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120280084E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675710E-01 ( 1.544eV) occ=1.000 0.4491932E-01 ( 1.222eV) occ=1.000 0.4273454E-01 ( 1.163eV) occ=1.000 0.2349884E-02 ( 0.064eV) occ=1.000 -0.8855439E-01 ( -2.410eV) occ=1.000 -0.9067703E-01 ( -2.467eV) occ=1.000 -0.5317357E+00 ( -14.469eV) occ=1.000 -0.5333536E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614384E-01 ( 2.616eV) occ=1.000 0.6527069E-01 ( 1.776eV) occ=1.000 0.4553475E-01 ( 1.239eV) occ=1.000 0.2209634E-01 ( 0.601eV) occ=1.000 -0.6398076E-01 ( -1.741eV) occ=1.000 -0.1203207E+00 ( -3.274eV) occ=1.000 -0.5263831E+00 ( -14.324eV) occ=1.000 -0.5514558E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9464410E-01 ( 2.575eV) occ=1.000 0.6685807E-01 ( 1.819eV) occ=1.000 0.5140251E-01 ( 1.399eV) occ=1.000 0.1531825E-01 ( 0.417eV) occ=1.000 -0.6540471E-01 ( -1.780eV) occ=1.000 -0.1171242E+00 ( -3.187eV) occ=1.000 -0.5268333E+00 ( -14.336eV) occ=1.000 -0.5512880E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9392113E-01 ( 2.556eV) occ=1.000 0.6710432E-01 ( 1.826eV) occ=1.000 0.5118532E-01 ( 1.393eV) occ=1.000 0.1771927E-01 ( 0.482eV) occ=1.000 -0.6743216E-01 ( -1.835eV) occ=1.000 -0.1171687E+00 ( -3.188eV) occ=1.000 -0.5268668E+00 ( -14.337eV) occ=1.000 -0.5510985E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056295E+00 ( 2.874eV) occ=1.000 0.1047613E+00 ( 2.851eV) occ=1.000 0.8307786E-01 ( 2.261eV) occ=1.000 0.8258925E-01 ( 2.247eV) occ=1.000 -0.3906460E-01 ( -1.063eV) occ=1.000 -0.1413329E+00 ( -3.846eV) occ=1.000 -0.5296116E+00 ( -14.412eV) occ=1.000 -0.5725802E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614474E-01 ( 2.616eV) occ=1.000 0.6528950E-01 ( 1.777eV) occ=1.000 0.4555792E-01 ( 1.240eV) occ=1.000 0.2208040E-01 ( 0.601eV) occ=1.000 -0.6389843E-01 ( -1.739eV) occ=1.000 -0.1203879E+00 ( -3.276eV) occ=1.000 -0.5263410E+00 ( -14.323eV) occ=1.000 -0.5515018E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636965E-01 ( 2.622eV) occ=1.000 0.6542091E-01 ( 1.780eV) occ=1.000 0.4677704E-01 ( 1.273eV) occ=1.000 0.2058214E-01 ( 0.560eV) occ=1.000 -0.6285535E-01 ( -1.710eV) occ=1.000 -0.1209467E+00 ( -3.291eV) occ=1.000 -0.5253167E+00 ( -14.295eV) occ=1.000 -0.5525002E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9390360E-01 ( 2.555eV) occ=1.000 0.6709969E-01 ( 1.826eV) occ=1.000 0.5117069E-01 ( 1.392eV) occ=1.000 0.1777242E-01 ( 0.484eV) occ=1.000 -0.6741507E-01 ( -1.834eV) occ=1.000 -0.1172156E+00 ( -3.190eV) occ=1.000 -0.5268544E+00 ( -14.337eV) occ=1.000 -0.5510962E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675531E-01 ( 1.544eV) occ=1.000 0.4492484E-01 ( 1.222eV) occ=1.000 0.4272668E-01 ( 1.163eV) occ=1.000 0.2349621E-02 ( 0.064eV) occ=1.000 -0.8860998E-01 ( -2.411eV) occ=1.000 -0.9062366E-01 ( -2.466eV) occ=1.000 -0.5317403E+00 ( -14.470eV) occ=1.000 -0.5333493E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439033911E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259553E+01 main loop : 0.147918E+01 epilogue : 0.390838E+00 total : 0.446555E+01 cputime/step: 0.301873E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.179328E+00 0.365976E-02 dot products : 0.364815E+00 0.744520E-02 geodesic : 0.137380E+00 0.280367E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.251749E+00 0.513773E-02 local pseudopotentials : 0.121832E-03 0.248637E-05 non-local pseudopotentials : 0.817704E-01 0.166878E-02 hartree potentials : 0.373578E-02 0.762404E-04 ion-ion interaction : 0.543404E-02 0.110899E-03 structure factors : 0.328111E-02 0.669614E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168062E+00 0.342984E-02 queue fft : 0.828059E+00 0.168992E-01 queue fft (serial) : 0.196008E+00 0.400016E-02 queue fft (message passing): 0.615233E+00 0.125558E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:03 2012 <<< Line search: step= 0.50 grad=-5.7D-06 hess= 2.0D-05 energy= -34.390339 mode=bracket new step= 0.15 predicted energy= -34.390342 -------- Step 118 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02121506 -0.04017460 4.48582735 2 O 8.0000 0.88595480 1.54499556 1.04040778 3 O 8.0000 1.80219424 -0.04709370 3.44941025 4 H 1.0000 0.88935915 1.52948519 1.98433138 5 H 1.0000 1.79067896 -0.03550046 2.50358953 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.040 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.515 beta= 89.513 gamma= 120.038 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:03 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.076 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.515 beta= 89.513 gamma= 120.038 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305588 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:06 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033886E+02 -0.76732E-06 0.43294E-04 20 -0.3439034065E+02 -0.99399E-07 0.85833E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:07 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034065E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066223095E+01 ( -0.25828E+00/electron) hartree energy : 0.1088595960E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632888535E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374380096E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430837012E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159740664E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959078651E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177191920E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093853153E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120230442E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675095E-01 ( 1.544eV) occ=1.000 0.4489829E-01 ( 1.222eV) occ=1.000 0.4274775E-01 ( 1.163eV) occ=1.000 0.2346574E-02 ( 0.064eV) occ=1.000 -0.8854141E-01 ( -2.409eV) occ=1.000 -0.9068859E-01 ( -2.468eV) occ=1.000 -0.5317313E+00 ( -14.469eV) occ=1.000 -0.5333424E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613265E-01 ( 2.616eV) occ=1.000 0.6527097E-01 ( 1.776eV) occ=1.000 0.4550773E-01 ( 1.238eV) occ=1.000 0.2211080E-01 ( 0.602eV) occ=1.000 -0.6396941E-01 ( -1.741eV) occ=1.000 -0.1203269E+00 ( -3.274eV) occ=1.000 -0.5263831E+00 ( -14.324eV) occ=1.000 -0.5514415E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9464098E-01 ( 2.575eV) occ=1.000 0.6685199E-01 ( 1.819eV) occ=1.000 0.5139212E-01 ( 1.398eV) occ=1.000 0.1528531E-01 ( 0.416eV) occ=1.000 -0.6535199E-01 ( -1.778eV) occ=1.000 -0.1171473E+00 ( -3.188eV) occ=1.000 -0.5268206E+00 ( -14.336eV) occ=1.000 -0.5512822E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390411E-01 ( 2.555eV) occ=1.000 0.6710101E-01 ( 1.826eV) occ=1.000 0.5118433E-01 ( 1.393eV) occ=1.000 0.1772259E-01 ( 0.482eV) occ=1.000 -0.6744655E-01 ( -1.835eV) occ=1.000 -0.1171530E+00 ( -3.188eV) occ=1.000 -0.5268646E+00 ( -14.337eV) occ=1.000 -0.5510871E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056294E+00 ( 2.874eV) occ=1.000 0.1047330E+00 ( 2.850eV) occ=1.000 0.8308064E-01 ( 2.261eV) occ=1.000 0.8258422E-01 ( 2.247eV) occ=1.000 -0.3906188E-01 ( -1.063eV) occ=1.000 -0.1413294E+00 ( -3.846eV) occ=1.000 -0.5296041E+00 ( -14.411eV) occ=1.000 -0.5725713E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612648E-01 ( 2.616eV) occ=1.000 0.6528936E-01 ( 1.777eV) occ=1.000 0.4554568E-01 ( 1.239eV) occ=1.000 0.2209612E-01 ( 0.601eV) occ=1.000 -0.6389050E-01 ( -1.739eV) occ=1.000 -0.1203974E+00 ( -3.276eV) occ=1.000 -0.5263282E+00 ( -14.322eV) occ=1.000 -0.5514992E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636576E-01 ( 2.622eV) occ=1.000 0.6541534E-01 ( 1.780eV) occ=1.000 0.4679269E-01 ( 1.273eV) occ=1.000 0.2054875E-01 ( 0.559eV) occ=1.000 -0.6287074E-01 ( -1.711eV) occ=1.000 -0.1209256E+00 ( -3.291eV) occ=1.000 -0.5253081E+00 ( -14.294eV) occ=1.000 -0.5524913E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388711E-01 ( 2.555eV) occ=1.000 0.6710311E-01 ( 1.826eV) occ=1.000 0.5116571E-01 ( 1.392eV) occ=1.000 0.1779418E-01 ( 0.484eV) occ=1.000 -0.6744939E-01 ( -1.835eV) occ=1.000 -0.1172020E+00 ( -3.189eV) occ=1.000 -0.5268477E+00 ( -14.336eV) occ=1.000 -0.5510875E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674820E-01 ( 1.544eV) occ=1.000 0.4489945E-01 ( 1.222eV) occ=1.000 0.4274415E-01 ( 1.163eV) occ=1.000 0.2346525E-02 ( 0.064eV) occ=1.000 -0.8859477E-01 ( -2.411eV) occ=1.000 -0.9063688E-01 ( -2.466eV) occ=1.000 -0.5317393E+00 ( -14.469eV) occ=1.000 -0.5333348E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034065E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00026) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 -0.00001 0.00078 ) 2 O ( 0.00013 -0.00021 -0.00079 ) 3 O ( -0.00017 0.00023 -0.00050 ) 4 H ( 0.00003 -0.00005 0.00120 ) 5 H ( 0.00002 0.00001 0.00084 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.194347E-02 |F|/nion = 0.388693E-03 max|Fatom|= 0.119762E-02 ( 0.062eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 -0.00001 -0.00001 ) ( -0.00002 -0.00001 -0.00001 ) ( -0.00002 -0.00002 0.00000 ) =================================================== |S| = 0.41021E-04 pressure = 0.206E-05 au = 0.605E-03 Mbar = 0.605E-01 GPa = 0.597E+03 atm dE/da = 0.00002 dE/db = -0.00001 dE/dc = 0.00000 dE/dalpha = 0.00011 dE/dbeta = 0.00010 dE/dgamma = 0.00007 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.304597E+01 main loop : 0.383269E+01 epilogue : 0.401649E+00 total : 0.728031E+01 cputime/step: 0.103586E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.145520E+00 0.393297E-02 dot products : 0.691120E+00 0.186789E-01 geodesic : 0.104863E+00 0.283413E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.194523E+00 0.525737E-02 local pseudopotentials : 0.152421E-02 0.411949E-04 non-local pseudopotentials : 0.866611E-01 0.234219E-02 hartree potentials : 0.288510E-02 0.779757E-04 ion-ion interaction : 0.190859E-01 0.515835E-03 structure factors : 0.320336E-02 0.865774E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.135341E+00 0.365786E-02 queue fft : 0.628100E+00 0.169757E-01 queue fft (serial) : 0.148042E+00 0.400113E-02 queue fft (message passing): 0.467414E+00 0.126328E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:10 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 118 -34.39034065 4.9D-07 0.01015 0.00358 0.00006 0.00012 1356.7 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:10 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.076 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.512 beta= 89.512 gamma= 120.038 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305582 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034003E+02 -0.20733E-06 0.13282E-04 20 -0.3439034036E+02 -0.75747E-07 0.12334E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034036E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066222499E+01 ( -0.25828E+00/electron) hartree energy : 0.1088599820E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632905182E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374376723E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430842262E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159744385E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959076337E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177199639E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093855274E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120219350E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675288E-01 ( 1.544eV) occ=1.000 0.4489673E-01 ( 1.222eV) occ=1.000 0.4275158E-01 ( 1.163eV) occ=1.000 0.2345678E-02 ( 0.064eV) occ=1.000 -0.8855786E-01 ( -2.410eV) occ=1.000 -0.9067156E-01 ( -2.467eV) occ=1.000 -0.5317368E+00 ( -14.469eV) occ=1.000 -0.5333405E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613697E-01 ( 2.616eV) occ=1.000 0.6526803E-01 ( 1.776eV) occ=1.000 0.4552127E-01 ( 1.239eV) occ=1.000 0.2210119E-01 ( 0.601eV) occ=1.000 -0.6397383E-01 ( -1.741eV) occ=1.000 -0.1203231E+00 ( -3.274eV) occ=1.000 -0.5263826E+00 ( -14.324eV) occ=1.000 -0.5514453E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463415E-01 ( 2.575eV) occ=1.000 0.6684923E-01 ( 1.819eV) occ=1.000 0.5139685E-01 ( 1.399eV) occ=1.000 0.1531390E-01 ( 0.417eV) occ=1.000 -0.6539075E-01 ( -1.779eV) occ=1.000 -0.1171294E+00 ( -3.187eV) occ=1.000 -0.5268273E+00 ( -14.336eV) occ=1.000 -0.5512798E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9391532E-01 ( 2.556eV) occ=1.000 0.6710016E-01 ( 1.826eV) occ=1.000 0.5118186E-01 ( 1.393eV) occ=1.000 0.1770993E-01 ( 0.482eV) occ=1.000 -0.6742432E-01 ( -1.835eV) occ=1.000 -0.1171656E+00 ( -3.188eV) occ=1.000 -0.5268632E+00 ( -14.337eV) occ=1.000 -0.5510913E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056201E+00 ( 2.874eV) occ=1.000 0.1047511E+00 ( 2.850eV) occ=1.000 0.8307575E-01 ( 2.261eV) occ=1.000 0.8258286E-01 ( 2.247eV) occ=1.000 -0.3905954E-01 ( -1.063eV) occ=1.000 -0.1413304E+00 ( -3.846eV) occ=1.000 -0.5296068E+00 ( -14.411eV) occ=1.000 -0.5725724E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613713E-01 ( 2.616eV) occ=1.000 0.6528761E-01 ( 1.777eV) occ=1.000 0.4555851E-01 ( 1.240eV) occ=1.000 0.2207481E-01 ( 0.601eV) occ=1.000 -0.6389301E-01 ( -1.739eV) occ=1.000 -0.1203900E+00 ( -3.276eV) occ=1.000 -0.5263313E+00 ( -14.322eV) occ=1.000 -0.5514997E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9635995E-01 ( 2.622eV) occ=1.000 0.6541178E-01 ( 1.780eV) occ=1.000 0.4678023E-01 ( 1.273eV) occ=1.000 0.2057460E-01 ( 0.560eV) occ=1.000 -0.6286182E-01 ( -1.711eV) occ=1.000 -0.1209371E+00 ( -3.291eV) occ=1.000 -0.5253125E+00 ( -14.295eV) occ=1.000 -0.5524907E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389415E-01 ( 2.555eV) occ=1.000 0.6709929E-01 ( 1.826eV) occ=1.000 0.5116649E-01 ( 1.392eV) occ=1.000 0.1778388E-01 ( 0.484eV) occ=1.000 -0.6743180E-01 ( -1.835eV) occ=1.000 -0.1172089E+00 ( -3.189eV) occ=1.000 -0.5268497E+00 ( -14.336eV) occ=1.000 -0.5510892E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675076E-01 ( 1.544eV) occ=1.000 0.4489924E-01 ( 1.222eV) occ=1.000 0.4274672E-01 ( 1.163eV) occ=1.000 0.2345521E-02 ( 0.064eV) occ=1.000 -0.8860710E-01 ( -2.411eV) occ=1.000 -0.9062436E-01 ( -2.466eV) occ=1.000 -0.5317421E+00 ( -14.470eV) occ=1.000 -0.5333355E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034036E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259495E+01 main loop : 0.941613E+00 epilogue : 0.394039E+00 total : 0.393060E+01 cputime/step: 0.303746E-01 ( 31 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.114253E+00 0.368558E-02 dot products : 0.297656E+00 0.960182E-02 geodesic : 0.883686E-01 0.285060E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.159688E+00 0.515122E-02 local pseudopotentials : 0.122070E-03 0.393775E-05 non-local pseudopotentials : 0.518112E-01 0.167133E-02 hartree potentials : 0.237536E-02 0.766247E-04 ion-ion interaction : 0.359416E-02 0.115941E-03 structure factors : 0.221467E-02 0.714409E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.108642E+00 0.350459E-02 queue fft : 0.526114E+00 0.169714E-01 queue fft (serial) : 0.124157E+00 0.400506E-02 queue fft (message passing): 0.391398E+00 0.126257E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:14 2012 <<< Line search: step= 0.25 grad=-5.8D-06 hess= 2.8D-05 energy= -34.390340 mode=bracket new step= 0.10 predicted energy= -34.390341 -------- Step 119 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02130025 -0.04008557 4.48588520 2 O 8.0000 0.88608846 1.54497933 1.04067384 3 O 8.0000 1.80223284 -0.04688815 3.44970096 4 H 1.0000 0.88939570 1.52952009 1.98460019 5 H 1.0000 1.79073303 -0.03548000 2.50388448 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.040 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.514 beta= 89.513 gamma= 120.038 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.076 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.514 beta= 89.513 gamma= 120.038 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305586 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:17 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034064E+02 -0.56051E-07 0.45224E-05 20 -0.3439034068E+02 -0.40437E-07 0.76563E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:17 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034068E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066224166E+01 ( -0.25828E+00/electron) hartree energy : 0.1088597445E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632895471E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374378688E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430839171E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159742118E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959077683E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177194889E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093854028E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120226416E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675166E-01 ( 1.544eV) occ=1.000 0.4489774E-01 ( 1.222eV) occ=1.000 0.4274895E-01 ( 1.163eV) occ=1.000 0.2346060E-02 ( 0.064eV) occ=1.000 -0.8854848E-01 ( -2.410eV) occ=1.000 -0.9068166E-01 ( -2.468eV) occ=1.000 -0.5317342E+00 ( -14.469eV) occ=1.000 -0.5333407E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9613438E-01 ( 2.616eV) occ=1.000 0.6526949E-01 ( 1.776eV) occ=1.000 0.4551330E-01 ( 1.238eV) occ=1.000 0.2210665E-01 ( 0.602eV) occ=1.000 -0.6397147E-01 ( -1.741eV) occ=1.000 -0.1203255E+00 ( -3.274eV) occ=1.000 -0.5263828E+00 ( -14.324eV) occ=1.000 -0.5514429E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463807E-01 ( 2.575eV) occ=1.000 0.6685060E-01 ( 1.819eV) occ=1.000 0.5139392E-01 ( 1.399eV) occ=1.000 0.1529721E-01 ( 0.416eV) occ=1.000 -0.6536839E-01 ( -1.779eV) occ=1.000 -0.1171400E+00 ( -3.188eV) occ=1.000 -0.5268233E+00 ( -14.336eV) occ=1.000 -0.5512810E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9390873E-01 ( 2.555eV) occ=1.000 0.6710040E-01 ( 1.826eV) occ=1.000 0.5118317E-01 ( 1.393eV) occ=1.000 0.1771713E-01 ( 0.482eV) occ=1.000 -0.6743747E-01 ( -1.835eV) occ=1.000 -0.1171584E+00 ( -3.188eV) occ=1.000 -0.5268639E+00 ( -14.337eV) occ=1.000 -0.5510887E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056255E+00 ( 2.874eV) occ=1.000 0.1047405E+00 ( 2.850eV) occ=1.000 0.8307828E-01 ( 2.261eV) occ=1.000 0.8258338E-01 ( 2.247eV) occ=1.000 -0.3906109E-01 ( -1.063eV) occ=1.000 -0.1413300E+00 ( -3.846eV) occ=1.000 -0.5296051E+00 ( -14.411eV) occ=1.000 -0.5725716E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613084E-01 ( 2.616eV) occ=1.000 0.6528839E-01 ( 1.777eV) occ=1.000 0.4555106E-01 ( 1.240eV) occ=1.000 0.2208691E-01 ( 0.601eV) occ=1.000 -0.6389171E-01 ( -1.739eV) occ=1.000 -0.1203945E+00 ( -3.276eV) occ=1.000 -0.5263294E+00 ( -14.322eV) occ=1.000 -0.5514992E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636328E-01 ( 2.622eV) occ=1.000 0.6541362E-01 ( 1.780eV) occ=1.000 0.4678733E-01 ( 1.273eV) occ=1.000 0.2055942E-01 ( 0.559eV) occ=1.000 -0.6286719E-01 ( -1.711eV) occ=1.000 -0.1209306E+00 ( -3.291eV) occ=1.000 -0.5253099E+00 ( -14.295eV) occ=1.000 -0.5524908E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389001E-01 ( 2.555eV) occ=1.000 0.6710124E-01 ( 1.826eV) occ=1.000 0.5116587E-01 ( 1.392eV) occ=1.000 0.1778975E-01 ( 0.484eV) occ=1.000 -0.6744219E-01 ( -1.835eV) occ=1.000 -0.1172051E+00 ( -3.189eV) occ=1.000 -0.5268485E+00 ( -14.336eV) occ=1.000 -0.5510880E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674917E-01 ( 1.544eV) occ=1.000 0.4489949E-01 ( 1.222eV) occ=1.000 0.4274481E-01 ( 1.163eV) occ=1.000 0.2345963E-02 ( 0.064eV) occ=1.000 -0.8860020E-01 ( -2.411eV) occ=1.000 -0.9063176E-01 ( -2.466eV) occ=1.000 -0.5317411E+00 ( -14.470eV) occ=1.000 -0.5333342E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034068E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00021) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00000 0.00078 ) 2 O ( 0.00013 -0.00022 -0.00079 ) 3 O ( -0.00017 0.00022 -0.00051 ) 4 H ( 0.00003 -0.00006 0.00116 ) 5 H ( 0.00002 0.00002 0.00080 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.190247E-02 |F|/nion = 0.380494E-03 max|Fatom|= 0.115835E-02 ( 0.060eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 -0.00001 -0.00001 ) ( -0.00002 -0.00001 -0.00001 ) ( -0.00002 -0.00002 -0.00001 ) =================================================== |S| = 0.41047E-04 pressure = 0.584E-06 au = 0.172E-03 Mbar = 0.172E-01 GPa = 0.170E+03 atm dE/da = 0.00002 dE/db = -0.00001 dE/dc = 0.00000 dE/dalpha = 0.00012 dE/dbeta = 0.00009 dE/dgamma = 0.00007 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261087E+01 main loop : 0.353574E+01 epilogue : 0.394946E+00 total : 0.654156E+01 cputime/step: 0.130953E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.107355E+00 0.397610E-02 dot products : 0.662737E+00 0.245458E-01 geodesic : 0.750925E-01 0.278121E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143140E+00 0.530149E-02 local pseudopotentials : 0.230217E-02 0.852655E-04 non-local pseudopotentials : 0.706041E-01 0.261497E-02 hartree potentials : 0.210571E-02 0.779894E-04 ion-ion interaction : 0.190833E-01 0.706787E-03 structure factors : 0.268981E-02 0.996227E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101052E+00 0.374267E-02 queue fft : 0.458292E+00 0.169738E-01 queue fft (serial) : 0.108572E+00 0.402119E-02 queue fft (message passing): 0.340455E+00 0.126094E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:21 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 119 -34.39034068 -2.4D-08 0.00981 0.00350 0.00003 0.00007 1367.2 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:21 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.041 -0.074 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.502 beta= 89.511 gamma= 120.040 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305245 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:23 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033241E+02 -0.26006E-05 0.15741E-03 20 -0.3439033967E+02 -0.10131E-06 0.41782E-06 30 -0.3439033974E+02 -0.75868E-07 0.84997E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:25 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033974E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066091499E+01 ( -0.25826E+00/electron) hartree energy : 0.1088591364E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632916645E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374398287E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430836796E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159736039E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958938468E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2177182728E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093856491E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120205394E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5676241E-01 ( 1.545eV) occ=1.000 0.4489112E-01 ( 1.222eV) occ=1.000 0.4277166E-01 ( 1.164eV) occ=1.000 0.2341352E-02 ( 0.064eV) occ=1.000 -0.8860901E-01 ( -2.411eV) occ=1.000 -0.9060027E-01 ( -2.465eV) occ=1.000 -0.5316920E+00 ( -14.468eV) occ=1.000 -0.5333590E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614929E-01 ( 2.616eV) occ=1.000 0.6525335E-01 ( 1.776eV) occ=1.000 0.4557261E-01 ( 1.240eV) occ=1.000 0.2207622E-01 ( 0.601eV) occ=1.000 -0.6397274E-01 ( -1.741eV) occ=1.000 -0.1203067E+00 ( -3.274eV) occ=1.000 -0.5263593E+00 ( -14.323eV) occ=1.000 -0.5514427E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9461007E-01 ( 2.574eV) occ=1.000 0.6684136E-01 ( 1.819eV) occ=1.000 0.5141530E-01 ( 1.399eV) occ=1.000 0.1542995E-01 ( 0.420eV) occ=1.000 -0.6552305E-01 ( -1.783eV) occ=1.000 -0.1170605E+00 ( -3.185eV) occ=1.000 -0.5268327E+00 ( -14.336eV) occ=1.000 -0.5512531E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9396415E-01 ( 2.557eV) occ=1.000 0.6709464E-01 ( 1.826eV) occ=1.000 0.5117389E-01 ( 1.393eV) occ=1.000 0.1765289E-01 ( 0.480eV) occ=1.000 -0.6731459E-01 ( -1.832eV) occ=1.000 -0.1172086E+00 ( -3.189eV) occ=1.000 -0.5268345E+00 ( -14.336eV) occ=1.000 -0.5510925E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055872E+00 ( 2.873eV) occ=1.000 0.1048211E+00 ( 2.852eV) occ=1.000 0.8305320E-01 ( 2.260eV) occ=1.000 0.8257858E-01 ( 2.247eV) occ=1.000 -0.3903166E-01 ( -1.062eV) occ=1.000 -0.1413266E+00 ( -3.846eV) occ=1.000 -0.5295985E+00 ( -14.411eV) occ=1.000 -0.5725597E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9618303E-01 ( 2.617eV) occ=1.000 0.6528003E-01 ( 1.776eV) occ=1.000 0.4561662E-01 ( 1.241eV) occ=1.000 0.2198119E-01 ( 0.598eV) occ=1.000 -0.6388434E-01 ( -1.738eV) occ=1.000 -0.1203544E+00 ( -3.275eV) occ=1.000 -0.5263190E+00 ( -14.322eV) occ=1.000 -0.5514875E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9634080E-01 ( 2.622eV) occ=1.000 0.6539985E-01 ( 1.780eV) occ=1.000 0.4674184E-01 ( 1.272eV) occ=1.000 0.2067329E-01 ( 0.563eV) occ=1.000 -0.6282765E-01 ( -1.710eV) occ=1.000 -0.1209675E+00 ( -3.292eV) occ=1.000 -0.5253117E+00 ( -14.295eV) occ=1.000 -0.5524689E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391681E-01 ( 2.556eV) occ=1.000 0.6708164E-01 ( 1.825eV) occ=1.000 0.5117452E-01 ( 1.393eV) occ=1.000 0.1776004E-01 ( 0.483eV) occ=1.000 -0.6737060E-01 ( -1.833eV) occ=1.000 -0.1172181E+00 ( -3.190eV) occ=1.000 -0.5268375E+00 ( -14.336eV) occ=1.000 -0.5510771E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5676297E-01 ( 1.545eV) occ=1.000 0.4489839E-01 ( 1.222eV) occ=1.000 0.4276258E-01 ( 1.164eV) occ=1.000 0.2340719E-02 ( 0.064eV) occ=1.000 -0.8862798E-01 ( -2.412eV) occ=1.000 -0.9058505E-01 ( -2.465eV) occ=1.000 -0.5316852E+00 ( -14.468eV) occ=1.000 -0.5333660E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439033974E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261006E+01 main loop : 0.148635E+01 epilogue : 0.398366E+00 total : 0.449478E+01 cputime/step: 0.303337E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181111E+00 0.369614E-02 dot products : 0.366732E+00 0.748433E-02 geodesic : 0.137910E+00 0.281449E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.252514E+00 0.515334E-02 local pseudopotentials : 0.123024E-03 0.251069E-05 non-local pseudopotentials : 0.816720E-01 0.166677E-02 hartree potentials : 0.375915E-02 0.767173E-04 ion-ion interaction : 0.539279E-02 0.110057E-03 structure factors : 0.326227E-02 0.665770E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168746E+00 0.344380E-02 queue fft : 0.829701E+00 0.169327E-01 queue fft (serial) : 0.196509E+00 0.401038E-02 queue fft (message passing): 0.616375E+00 0.125791E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:25 2012 <<< Line search: step= 0.70 grad=-8.6D-06 hess= 1.4D-05 energy= -34.390340 mode=bracket new step= 0.30 predicted energy= -34.390342 -------- Step 120 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02164502 -0.03965443 4.48619574 2 O 8.0000 0.88668550 1.54485777 1.04151229 3 O 8.0000 1.80224984 -0.04602285 3.45071471 4 H 1.0000 0.88960111 1.52969856 1.98558336 5 H 1.0000 1.79092480 -0.03528691 2.50498349 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.040 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.509 beta= 89.512 gamma= 120.039 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:25 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.040 -0.075 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.509 beta= 89.512 gamma= 120.039 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64305438 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:28 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033829E+02 -0.90060E-06 0.50661E-04 20 -0.3439034059E+02 -0.28676E-07 0.12041E-06 30 -0.3439034062E+02 -0.20923E-07 0.24440E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:29 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034062E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066162043E+01 ( -0.25827E+00/electron) hartree energy : 0.1088595367E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632905330E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374387162E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430838460E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159740289E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959019332E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177190734E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093855204E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120217151E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675624E-01 ( 1.544eV) occ=1.000 0.4488467E-01 ( 1.221eV) occ=1.000 0.4276968E-01 ( 1.164eV) occ=1.000 0.2344858E-02 ( 0.064eV) occ=1.000 -0.8857847E-01 ( -2.410eV) occ=1.000 -0.9064200E-01 ( -2.467eV) occ=1.000 -0.5317321E+00 ( -14.469eV) occ=1.000 -0.5333324E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614042E-01 ( 2.616eV) occ=1.000 0.6526390E-01 ( 1.776eV) occ=1.000 0.4553866E-01 ( 1.239eV) occ=1.000 0.2209437E-01 ( 0.601eV) occ=1.000 -0.6397173E-01 ( -1.741eV) occ=1.000 -0.1203170E+00 ( -3.274eV) occ=1.000 -0.5263736E+00 ( -14.323eV) occ=1.000 -0.5514418E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9462514E-01 ( 2.575eV) occ=1.000 0.6684812E-01 ( 1.819eV) occ=1.000 0.5140300E-01 ( 1.399eV) occ=1.000 0.1535591E-01 ( 0.418eV) occ=1.000 -0.6543518E-01 ( -1.781eV) occ=1.000 -0.1171052E+00 ( -3.187eV) occ=1.000 -0.5268284E+00 ( -14.336eV) occ=1.000 -0.5512678E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393212E-01 ( 2.556eV) occ=1.000 0.6709962E-01 ( 1.826eV) occ=1.000 0.5117905E-01 ( 1.393eV) occ=1.000 0.1768981E-01 ( 0.481eV) occ=1.000 -0.6738395E-01 ( -1.834eV) occ=1.000 -0.1171798E+00 ( -3.189eV) occ=1.000 -0.5268521E+00 ( -14.336eV) occ=1.000 -0.5510893E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056076E+00 ( 2.874eV) occ=1.000 0.1047748E+00 ( 2.851eV) occ=1.000 0.8306958E-01 ( 2.260eV) occ=1.000 0.8258314E-01 ( 2.247eV) occ=1.000 -0.3904824E-01 ( -1.063eV) occ=1.000 -0.1413282E+00 ( -3.846eV) occ=1.000 -0.5296028E+00 ( -14.411eV) occ=1.000 -0.5725658E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615296E-01 ( 2.616eV) occ=1.000 0.6528630E-01 ( 1.777eV) occ=1.000 0.4557908E-01 ( 1.240eV) occ=1.000 0.2204212E-01 ( 0.600eV) occ=1.000 -0.6388850E-01 ( -1.739eV) occ=1.000 -0.1203766E+00 ( -3.276eV) occ=1.000 -0.5263258E+00 ( -14.322eV) occ=1.000 -0.5514931E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9635287E-01 ( 2.622eV) occ=1.000 0.6540904E-01 ( 1.780eV) occ=1.000 0.4676728E-01 ( 1.273eV) occ=1.000 0.2061004E-01 ( 0.561eV) occ=1.000 -0.6284985E-01 ( -1.710eV) occ=1.000 -0.1209462E+00 ( -3.291eV) occ=1.000 -0.5253115E+00 ( -14.295eV) occ=1.000 -0.5524804E+00 ( -15.034eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9390109E-01 ( 2.555eV) occ=1.000 0.6709433E-01 ( 1.826eV) occ=1.000 0.5116934E-01 ( 1.392eV) occ=1.000 0.1777780E-01 ( 0.484eV) occ=1.000 -0.6741120E-01 ( -1.834eV) occ=1.000 -0.1172102E+00 ( -3.189eV) occ=1.000 -0.5268447E+00 ( -14.336eV) occ=1.000 -0.5510822E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675511E-01 ( 1.544eV) occ=1.000 0.4488933E-01 ( 1.222eV) occ=1.000 0.4276287E-01 ( 1.164eV) occ=1.000 0.2344524E-02 ( 0.064eV) occ=1.000 -0.8861658E-01 ( -2.411eV) occ=1.000 -0.9060656E-01 ( -2.466eV) occ=1.000 -0.5317327E+00 ( -14.469eV) occ=1.000 -0.5333320E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034062E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00021) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00004 0.00002 0.00093 ) 2 O ( 0.00010 -0.00022 -0.00086 ) 3 O ( -0.00017 0.00019 -0.00064 ) 4 H ( 0.00003 -0.00007 0.00096 ) 5 H ( 0.00002 0.00003 0.00064 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.187020E-02 |F|/nion = 0.374041E-03 max|Fatom|= 0.967208E-03 ( 0.050eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 -0.00004 0.00001 ) ( -0.00004 -0.00001 -0.00002 ) ( 0.00002 -0.00001 -0.00001 ) =================================================== |S| = 0.66802E-04 pressure = -.922E-05 au = -.271E-02 Mbar = -.271E+00 GPa = -.268E+04 atm dE/da = 0.00001 dE/db = -0.00001 dE/dc = -0.00001 dE/dalpha = 0.00008 dE/dbeta = -0.00013 dE/dgamma = 0.00023 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260770E+01 main loop : 0.419468E+01 epilogue : 0.395796E+00 total : 0.719818E+01 cputime/step: 0.856058E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.190757E+00 0.389300E-02 dot products : 0.741271E+00 0.151280E-01 geodesic : 0.140714E+00 0.287172E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.255878E+00 0.522200E-02 local pseudopotentials : 0.152063E-02 0.310333E-04 non-local pseudopotentials : 0.107073E+00 0.218516E-02 hartree potentials : 0.380683E-02 0.776904E-04 ion-ion interaction : 0.208821E-01 0.426166E-03 structure factors : 0.394198E-02 0.804486E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.176254E+00 0.359703E-02 queue fft : 0.831297E+00 0.169652E-01 queue fft (serial) : 0.196078E+00 0.400159E-02 queue fft (message passing): 0.618491E+00 0.126223E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:32 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 120 -34.39034062 6.2D-08 0.00818 0.00344 0.00012 0.00025 1378.9 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:32 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.139460E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.074 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.497 beta= 89.524 gamma= 120.028 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64309219 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:35 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033638E+02 -0.14052E-05 0.91804E-04 20 -0.3439034029E+02 -0.60535E-07 0.23315E-06 30 -0.3439034034E+02 -0.46122E-07 0.54891E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:36 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034034E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066442276E+01 ( -0.25831E+00/electron) hartree energy : 0.1088650553E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632777359E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374299798E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430771470E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159781695E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958644322E+01 ( -0.24483E+00/electron) K.S. V_Hart energy : 0.2177301106E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093838281E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119740406E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673692E-01 ( 1.544eV) occ=1.000 0.4480190E-01 ( 1.219eV) occ=1.000 0.4281421E-01 ( 1.165eV) occ=1.000 0.2305463E-02 ( 0.063eV) occ=1.000 -0.8867886E-01 ( -2.413eV) occ=1.000 -0.9056013E-01 ( -2.464eV) occ=1.000 -0.5316971E+00 ( -14.468eV) occ=1.000 -0.5333747E+00 ( -14.514eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9612282E-01 ( 2.616eV) occ=1.000 0.6521927E-01 ( 1.775eV) occ=1.000 0.4555704E-01 ( 1.240eV) occ=1.000 0.2203388E-01 ( 0.600eV) occ=1.000 -0.6398151E-01 ( -1.741eV) occ=1.000 -0.1203228E+00 ( -3.274eV) occ=1.000 -0.5263763E+00 ( -14.324eV) occ=1.000 -0.5514481E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9452388E-01 ( 2.572eV) occ=1.000 0.6676300E-01 ( 1.817eV) occ=1.000 0.5138957E-01 ( 1.398eV) occ=1.000 0.1549175E-01 ( 0.422eV) occ=1.000 -0.6560905E-01 ( -1.785eV) occ=1.000 -0.1170438E+00 ( -3.185eV) occ=1.000 -0.5268515E+00 ( -14.336eV) occ=1.000 -0.5512396E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9395716E-01 ( 2.557eV) occ=1.000 0.6705831E-01 ( 1.825eV) occ=1.000 0.5113957E-01 ( 1.392eV) occ=1.000 0.1757156E-01 ( 0.478eV) occ=1.000 -0.6725622E-01 ( -1.830eV) occ=1.000 -0.1172464E+00 ( -3.190eV) occ=1.000 -0.5268450E+00 ( -14.336eV) occ=1.000 -0.5511049E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055005E+00 ( 2.871eV) occ=1.000 0.1048186E+00 ( 2.852eV) occ=1.000 0.8300991E-01 ( 2.259eV) occ=1.000 0.8251867E-01 ( 2.245eV) occ=1.000 -0.3903040E-01 ( -1.062eV) occ=1.000 -0.1413354E+00 ( -3.846eV) occ=1.000 -0.5296125E+00 ( -14.412eV) occ=1.000 -0.5725549E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616692E-01 ( 2.617eV) occ=1.000 0.6524967E-01 ( 1.776eV) occ=1.000 0.4563587E-01 ( 1.242eV) occ=1.000 0.2188915E-01 ( 0.596eV) occ=1.000 -0.6389009E-01 ( -1.739eV) occ=1.000 -0.1203650E+00 ( -3.275eV) occ=1.000 -0.5263183E+00 ( -14.322eV) occ=1.000 -0.5515093E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9626020E-01 ( 2.619eV) occ=1.000 0.6531697E-01 ( 1.777eV) occ=1.000 0.4669592E-01 ( 1.271eV) occ=1.000 0.2070864E-01 ( 0.564eV) occ=1.000 -0.6284205E-01 ( -1.710eV) occ=1.000 -0.1209750E+00 ( -3.292eV) occ=1.000 -0.5253379E+00 ( -14.295eV) occ=1.000 -0.5524493E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389178E-01 ( 2.555eV) occ=1.000 0.6705013E-01 ( 1.825eV) occ=1.000 0.5114410E-01 ( 1.392eV) occ=1.000 0.1773793E-01 ( 0.483eV) occ=1.000 -0.6738355E-01 ( -1.834eV) occ=1.000 -0.1172378E+00 ( -3.190eV) occ=1.000 -0.5268515E+00 ( -14.336eV) occ=1.000 -0.5510850E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673781E-01 ( 1.544eV) occ=1.000 0.4480330E-01 ( 1.219eV) occ=1.000 0.4281113E-01 ( 1.165eV) occ=1.000 0.2304908E-02 ( 0.063eV) occ=1.000 -0.8867070E-01 ( -2.413eV) occ=1.000 -0.9057229E-01 ( -2.465eV) occ=1.000 -0.5316872E+00 ( -14.468eV) occ=1.000 -0.5333846E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439034034E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258859E+01 main loop : 0.148423E+01 epilogue : 0.391295E+00 total : 0.446412E+01 cputime/step: 0.302904E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181227E+00 0.369851E-02 dot products : 0.354688E+00 0.723852E-02 geodesic : 0.137493E+00 0.280598E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.251856E+00 0.513992E-02 local pseudopotentials : 0.123024E-03 0.251069E-05 non-local pseudopotentials : 0.821497E-01 0.167653E-02 hartree potentials : 0.374603E-02 0.764496E-04 ion-ion interaction : 0.541019E-02 0.110412E-03 structure factors : 0.332474E-02 0.678519E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168762E+00 0.344413E-02 queue fft : 0.831519E+00 0.169698E-01 queue fft (serial) : 0.196001E+00 0.400002E-02 queue fft (message passing): 0.618835E+00 0.126293E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:37 2012 <<< Line search: step= 0.90 grad=-6.2D-06 hess= 7.2D-06 energy= -34.390340 mode=bracket new step= 0.43 predicted energy= -34.390342 -------- Step 121 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00059302 0.00020343 0.00025031 2 O 8.0000 0.88731129 1.54472820 1.04185549 3 O 8.0000 1.80169202 -0.04494749 3.45140850 4 H 1.0000 0.88973307 1.53002221 1.98633554 5 H 1.0000 1.79087196 -0.03475361 2.50591685 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.039 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.503 beta= 89.518 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.074 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.479 alpha= 90.503 beta= 89.518 gamma= 120.034 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64307238 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:39 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033900E+02 -0.39110E-06 0.25237E-04 20 -0.3439033986E+02 -0.78521E-07 0.41598E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:40 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033986E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066291541E+01 ( -0.25829E+00/electron) hartree energy : 0.1088621974E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632845610E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374345649E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430807325E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159760846E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958843468E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177243948E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093847353E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119992501E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674701E-01 ( 1.544eV) occ=1.000 0.4484318E-01 ( 1.220eV) occ=1.000 0.4279277E-01 ( 1.164eV) occ=1.000 0.2325927E-02 ( 0.063eV) occ=1.000 -0.8862909E-01 ( -2.412eV) occ=1.000 -0.9060055E-01 ( -2.465eV) occ=1.000 -0.5317247E+00 ( -14.469eV) occ=1.000 -0.5333410E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613190E-01 ( 2.616eV) occ=1.000 0.6524234E-01 ( 1.775eV) occ=1.000 0.4554763E-01 ( 1.239eV) occ=1.000 0.2206539E-01 ( 0.600eV) occ=1.000 -0.6397643E-01 ( -1.741eV) occ=1.000 -0.1203200E+00 ( -3.274eV) occ=1.000 -0.5263745E+00 ( -14.323eV) occ=1.000 -0.5514429E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9457701E-01 ( 2.574eV) occ=1.000 0.6680772E-01 ( 1.818eV) occ=1.000 0.5139596E-01 ( 1.399eV) occ=1.000 0.1542117E-01 ( 0.420eV) occ=1.000 -0.6551860E-01 ( -1.783eV) occ=1.000 -0.1170760E+00 ( -3.186eV) occ=1.000 -0.5268392E+00 ( -14.336eV) occ=1.000 -0.5512524E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394394E-01 ( 2.556eV) occ=1.000 0.6707976E-01 ( 1.825eV) occ=1.000 0.5116025E-01 ( 1.392eV) occ=1.000 0.1763325E-01 ( 0.480eV) occ=1.000 -0.6732297E-01 ( -1.832eV) occ=1.000 -0.1172118E+00 ( -3.190eV) occ=1.000 -0.5268484E+00 ( -14.336eV) occ=1.000 -0.5510949E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055563E+00 ( 2.872eV) occ=1.000 0.1047958E+00 ( 2.852eV) occ=1.000 0.8304088E-01 ( 2.260eV) occ=1.000 0.8255265E-01 ( 2.246eV) occ=1.000 -0.3903976E-01 ( -1.062eV) occ=1.000 -0.1413319E+00 ( -3.846eV) occ=1.000 -0.5296069E+00 ( -14.411eV) occ=1.000 -0.5725591E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615946E-01 ( 2.617eV) occ=1.000 0.6526866E-01 ( 1.776eV) occ=1.000 0.4560672E-01 ( 1.241eV) occ=1.000 0.2196864E-01 ( 0.598eV) occ=1.000 -0.6388952E-01 ( -1.739eV) occ=1.000 -0.1203711E+00 ( -3.275eV) occ=1.000 -0.5263219E+00 ( -14.322eV) occ=1.000 -0.5514990E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9630885E-01 ( 2.621eV) occ=1.000 0.6536535E-01 ( 1.779eV) occ=1.000 0.4673350E-01 ( 1.272eV) occ=1.000 0.2065736E-01 ( 0.562eV) occ=1.000 -0.6284385E-01 ( -1.710eV) occ=1.000 -0.1209601E+00 ( -3.292eV) occ=1.000 -0.5253236E+00 ( -14.295eV) occ=1.000 -0.5524636E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389661E-01 ( 2.555eV) occ=1.000 0.6707301E-01 ( 1.825eV) occ=1.000 0.5115726E-01 ( 1.392eV) occ=1.000 0.1775888E-01 ( 0.483eV) occ=1.000 -0.6739819E-01 ( -1.834eV) occ=1.000 -0.1172235E+00 ( -3.190eV) occ=1.000 -0.5268476E+00 ( -14.336eV) occ=1.000 -0.5510816E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674686E-01 ( 1.544eV) occ=1.000 0.4484655E-01 ( 1.220eV) occ=1.000 0.4278748E-01 ( 1.164eV) occ=1.000 0.2325478E-02 ( 0.063eV) occ=1.000 -0.8864592E-01 ( -2.412eV) occ=1.000 -0.9058703E-01 ( -2.465eV) occ=1.000 -0.5317201E+00 ( -14.469eV) occ=1.000 -0.5333457E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439033986E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00003 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00005 0.00003 0.00079 ) 2 O ( 0.00008 -0.00020 -0.00058 ) 3 O ( -0.00015 0.00016 -0.00065 ) 4 H ( 0.00002 -0.00007 0.00045 ) 5 H ( 0.00001 0.00003 0.00024 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.132564E-02 |F|/nion = 0.265129E-03 max|Fatom|= 0.795126E-03 ( 0.041eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00002 -0.00003 0.00003 ) ( -0.00003 -0.00001 -0.00002 ) ( 0.00004 -0.00001 0.00001 ) =================================================== |S| = 0.73930E-04 pressure = -.500E-05 au = -.147E-02 Mbar = -.147E+00 GPa = -.145E+04 atm dE/da = 0.00000 dE/db = -0.00001 dE/dc = 0.00001 dE/dalpha = 0.00008 dE/dbeta = -0.00025 dE/dgamma = 0.00019 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257988E+01 main loop : 0.377090E+01 epilogue : 0.396028E+00 total : 0.674681E+01 cputime/step: 0.107740E+00 ( 35 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.137754E+00 0.393582E-02 dot products : 0.686270E+00 0.196077E-01 geodesic : 0.980990E-01 0.280283E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.184102E+00 0.526005E-02 local pseudopotentials : 0.151992E-02 0.434262E-04 non-local pseudopotentials : 0.835845E-01 0.238813E-02 hartree potentials : 0.274587E-02 0.784533E-04 ion-ion interaction : 0.190909E-01 0.545454E-03 structure factors : 0.311538E-02 0.890110E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.128071E+00 0.365918E-02 queue fft : 0.594468E+00 0.169848E-01 queue fft (serial) : 0.140681E+00 0.401946E-02 queue fft (message passing): 0.441812E+00 0.126232E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:44 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 121 -34.39033986 7.6D-07 0.00672 0.00243 0.00011 0.00024 1390.2 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:44 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.074 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.499 beta= 89.527 gamma= 120.028 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64309165 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:46 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034102E+02 -0.72194E-07 0.64041E-05 20 -0.3439034107E+02 -0.56410E-07 0.71476E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:47 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034107E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066402649E+01 ( -0.25830E+00/electron) hartree energy : 0.1088644975E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632766705E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374309273E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430770613E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159776480E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958682203E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177289951E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093837077E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119775861E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673705E-01 ( 1.544eV) occ=1.000 0.4479548E-01 ( 1.219eV) occ=1.000 0.4282434E-01 ( 1.165eV) occ=1.000 0.2311112E-02 ( 0.063eV) occ=1.000 -0.8866226E-01 ( -2.413eV) occ=1.000 -0.9057299E-01 ( -2.465eV) occ=1.000 -0.5317291E+00 ( -14.469eV) occ=1.000 -0.5333379E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9612096E-01 ( 2.616eV) occ=1.000 0.6522878E-01 ( 1.775eV) occ=1.000 0.4554385E-01 ( 1.239eV) occ=1.000 0.2204938E-01 ( 0.600eV) occ=1.000 -0.6397690E-01 ( -1.741eV) occ=1.000 -0.1203237E+00 ( -3.274eV) occ=1.000 -0.5263780E+00 ( -14.324eV) occ=1.000 -0.5514417E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9453817E-01 ( 2.573eV) occ=1.000 0.6677504E-01 ( 1.817eV) occ=1.000 0.5138574E-01 ( 1.398eV) occ=1.000 0.1545808E-01 ( 0.421eV) occ=1.000 -0.6556067E-01 ( -1.784eV) occ=1.000 -0.1170634E+00 ( -3.185eV) occ=1.000 -0.5268435E+00 ( -14.336eV) occ=1.000 -0.5512421E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394395E-01 ( 2.556eV) occ=1.000 0.6706441E-01 ( 1.825eV) occ=1.000 0.5114697E-01 ( 1.392eV) occ=1.000 0.1759266E-01 ( 0.479eV) occ=1.000 -0.6728481E-01 ( -1.831eV) occ=1.000 -0.1172264E+00 ( -3.190eV) occ=1.000 -0.5268493E+00 ( -14.336eV) occ=1.000 -0.5510966E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055176E+00 ( 2.871eV) occ=1.000 0.1047970E+00 ( 2.852eV) occ=1.000 0.8302268E-01 ( 2.259eV) occ=1.000 0.8252859E-01 ( 2.246eV) occ=1.000 -0.3903370E-01 ( -1.062eV) occ=1.000 -0.1413318E+00 ( -3.846eV) occ=1.000 -0.5296092E+00 ( -14.412eV) occ=1.000 -0.5725532E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615404E-01 ( 2.617eV) occ=1.000 0.6525686E-01 ( 1.776eV) occ=1.000 0.4562239E-01 ( 1.241eV) occ=1.000 0.2192516E-01 ( 0.597eV) occ=1.000 -0.6388800E-01 ( -1.738eV) occ=1.000 -0.1203717E+00 ( -3.276eV) occ=1.000 -0.5263151E+00 ( -14.322eV) occ=1.000 -0.5515071E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9627414E-01 ( 2.620eV) occ=1.000 0.6532926E-01 ( 1.778eV) occ=1.000 0.4671012E-01 ( 1.271eV) occ=1.000 0.2067833E-01 ( 0.563eV) occ=1.000 -0.6284813E-01 ( -1.710eV) occ=1.000 -0.1209593E+00 ( -3.291eV) occ=1.000 -0.5253346E+00 ( -14.295eV) occ=1.000 -0.5524479E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388669E-01 ( 2.555eV) occ=1.000 0.6706076E-01 ( 1.825eV) occ=1.000 0.5114601E-01 ( 1.392eV) occ=1.000 0.1775160E-01 ( 0.483eV) occ=1.000 -0.6740046E-01 ( -1.834eV) occ=1.000 -0.1172281E+00 ( -3.190eV) occ=1.000 -0.5268505E+00 ( -14.336eV) occ=1.000 -0.5510808E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673707E-01 ( 1.544eV) occ=1.000 0.4479553E-01 ( 1.219eV) occ=1.000 0.4282245E-01 ( 1.165eV) occ=1.000 0.2310713E-02 ( 0.063eV) occ=1.000 -0.8866432E-01 ( -2.413eV) occ=1.000 -0.9057439E-01 ( -2.465eV) occ=1.000 -0.5317228E+00 ( -14.469eV) occ=1.000 -0.5333444E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034107E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258714E+01 main loop : 0.817407E+00 epilogue : 0.388903E+00 total : 0.379345E+01 cputime/step: 0.302743E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.100925E+00 0.373797E-02 dot products : 0.269678E+00 0.998806E-02 geodesic : 0.719969E-01 0.266655E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.139050E+00 0.514999E-02 local pseudopotentials : 0.124931E-03 0.462709E-05 non-local pseudopotentials : 0.451949E-01 0.167388E-02 hartree potentials : 0.205541E-02 0.761262E-04 ion-ion interaction : 0.360370E-02 0.133470E-03 structure factors : 0.273180E-02 0.101178E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.943188E-01 0.349329E-02 queue fft : 0.457551E+00 0.169463E-01 queue fft (serial) : 0.108046E+00 0.400169E-02 queue fft (message passing): 0.340310E+00 0.126041E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:47 2012 <<< Line search: step= 0.50 grad=-2.9D-06 hess= 8.5D-07 energy= -34.390341 mode=downhill new step= 1.67 predicted energy= -34.390342 -------- Step 122 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00061476 0.00023907 0.00135053 2 O 8.0000 0.88814816 1.54456005 1.04087312 3 O 8.0000 1.79911360 -0.04267728 3.45126041 4 H 1.0000 0.88959464 1.53098391 1.98667336 5 H 1.0000 1.78996212 -0.03302461 2.50651832 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.019 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.488 beta= 89.548 gamma= 120.015 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:47 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.036 -0.072 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.488 beta= 89.548 gamma= 120.015 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313674 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:50 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034195E+02 -0.50983E-06 0.34898E-04 20 -0.3439034326E+02 -0.92046E-07 0.51294E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:51 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034326E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066728513E+01 ( -0.25834E+00/electron) hartree energy : 0.1088692184E+02 ( 0.13609E+01/electron) exc-corr energy : -0.8632573296E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374223662E+02 ( -0.47484E+01/ion) K.S. kinetic energy : 0.2430680370E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159810545E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1958282478E+01 ( -0.24479E+00/electron) K.S. V_Hart energy : 0.2177384369E+02 ( 0.27217E+01/electron) K.S. V_xc energy : -0.1093811701E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119300291E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5670964E-01 ( 1.543eV) occ=1.000 0.4468883E-01 ( 1.216eV) occ=1.000 0.4288309E-01 ( 1.167eV) occ=1.000 0.2271665E-02 ( 0.062eV) occ=1.000 -0.8874328E-01 ( -2.415eV) occ=1.000 -0.9051523E-01 ( -2.463eV) occ=1.000 -0.5317310E+00 ( -14.469eV) occ=1.000 -0.5333405E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9609048E-01 ( 2.615eV) occ=1.000 0.6519051E-01 ( 1.774eV) occ=1.000 0.4553149E-01 ( 1.239eV) occ=1.000 0.2200599E-01 ( 0.599eV) occ=1.000 -0.6398282E-01 ( -1.741eV) occ=1.000 -0.1203370E+00 ( -3.275eV) occ=1.000 -0.5263868E+00 ( -14.324eV) occ=1.000 -0.5514397E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9444202E-01 ( 2.570eV) occ=1.000 0.6668799E-01 ( 1.815eV) occ=1.000 0.5135724E-01 ( 1.398eV) occ=1.000 0.1554044E-01 ( 0.423eV) occ=1.000 -0.6566463E-01 ( -1.787eV) occ=1.000 -0.1170407E+00 ( -3.185eV) occ=1.000 -0.5268546E+00 ( -14.337eV) occ=1.000 -0.5512187E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393995E-01 ( 2.556eV) occ=1.000 0.6702196E-01 ( 1.824eV) occ=1.000 0.5111096E-01 ( 1.391eV) occ=1.000 0.1749189E-01 ( 0.476eV) occ=1.000 -0.6720026E-01 ( -1.829eV) occ=1.000 -0.1172655E+00 ( -3.191eV) occ=1.000 -0.5268523E+00 ( -14.336eV) occ=1.000 -0.5511013E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054229E+00 ( 2.869eV) occ=1.000 0.1047948E+00 ( 2.852eV) occ=1.000 0.8297286E-01 ( 2.258eV) occ=1.000 0.8246414E-01 ( 2.244eV) occ=1.000 -0.3902441E-01 ( -1.062eV) occ=1.000 -0.1413362E+00 ( -3.846eV) occ=1.000 -0.5296159E+00 ( -14.412eV) occ=1.000 -0.5725398E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613703E-01 ( 2.616eV) occ=1.000 0.6522306E-01 ( 1.775eV) occ=1.000 0.4565595E-01 ( 1.242eV) occ=1.000 0.2181618E-01 ( 0.594eV) occ=1.000 -0.6388939E-01 ( -1.739eV) occ=1.000 -0.1203780E+00 ( -3.276eV) occ=1.000 -0.5263000E+00 ( -14.321eV) occ=1.000 -0.5515270E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9618759E-01 ( 2.617eV) occ=1.000 0.6523759E-01 ( 1.775eV) occ=1.000 0.4665139E-01 ( 1.269eV) occ=1.000 0.2072232E-01 ( 0.564eV) occ=1.000 -0.6286263E-01 ( -1.711eV) occ=1.000 -0.1209624E+00 ( -3.292eV) occ=1.000 -0.5253612E+00 ( -14.296eV) occ=1.000 -0.5524118E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385880E-01 ( 2.554eV) occ=1.000 0.6702515E-01 ( 1.824eV) occ=1.000 0.5111509E-01 ( 1.391eV) occ=1.000 0.1772992E-01 ( 0.482eV) occ=1.000 -0.6741051E-01 ( -1.834eV) occ=1.000 -0.1172438E+00 ( -3.190eV) occ=1.000 -0.5268581E+00 ( -14.337eV) occ=1.000 -0.5510798E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671008E-01 ( 1.543eV) occ=1.000 0.4467955E-01 ( 1.216eV) occ=1.000 0.4289068E-01 ( 1.167eV) occ=1.000 0.2271384E-02 ( 0.062eV) occ=1.000 -0.8870831E-01 ( -2.414eV) occ=1.000 -0.9055398E-01 ( -2.464eV) occ=1.000 -0.5317207E+00 ( -14.469eV) occ=1.000 -0.5333509E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034326E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 0.00035) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00005 0.00009 ) 2 O ( -0.00009 -0.00010 0.00031 ) 3 O ( 0.00005 0.00003 -0.00033 ) 4 H ( 0.00005 -0.00006 -0.00102 ) 5 H ( -0.00003 0.00007 -0.00076 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.136654E-02 |F|/nion = 0.273307E-03 max|Fatom|= 0.102153E-02 ( 0.053eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 0.00000 0.00003 ) ( 0.00000 0.00003 -0.00003 ) ( 0.00005 -0.00002 0.00007 ) =================================================== |S| = 0.10061E-03 pressure = 0.354E-04 au = 0.104E-01 Mbar = 0.104E+01 GPa = 0.103E+05 atm dE/da = 0.00001 dE/db = 0.00003 dE/dc = 0.00007 dE/dalpha = 0.00010 dE/dbeta = -0.00027 dE/dgamma = 0.00000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261229E+01 main loop : 0.378592E+01 epilogue : 0.393277E+00 total : 0.679148E+01 cputime/step: 0.105164E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.140767E+00 0.391019E-02 dot products : 0.702090E+00 0.195025E-01 geodesic : 0.103104E+00 0.286400E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.188800E+00 0.524445E-02 local pseudopotentials : 0.151420E-02 0.420610E-04 non-local pseudopotentials : 0.852034E-01 0.236676E-02 hartree potentials : 0.282550E-02 0.784861E-04 ion-ion interaction : 0.191140E-01 0.530945E-03 structure factors : 0.316093E-02 0.878035E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.132387E+00 0.367742E-02 queue fft : 0.607555E+00 0.168765E-01 queue fft (serial) : 0.144588E+00 0.401635E-02 queue fft (message passing): 0.450806E+00 0.125224E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:54 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 122 -34.39034326 -3.4D-06 0.00863 0.00251 0.00023 0.00052 1400.8 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:54 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.034 -0.071 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.482 beta= 89.562 gamma= 120.014 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64314199 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:28:57 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034192E+02 -0.63591E-06 0.34118E-04 20 -0.3439034354E+02 -0.95714E-07 0.76375E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:28:58 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034354E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066649271E+01 ( -0.25833E+00/electron) hartree energy : 0.1088683950E+02 ( 0.13609E+01/electron) exc-corr energy : -0.8632542713E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374238937E+02 ( -0.47485E+01/ion) K.S. kinetic energy : 0.2430665842E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159802328E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1958206577E+01 ( -0.24478E+00/electron) K.S. V_Hart energy : 0.2177367900E+02 ( 0.27217E+01/electron) K.S. V_xc energy : -0.1093807732E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119293376E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5671082E-01 ( 1.543eV) occ=1.000 0.4467724E-01 ( 1.216eV) occ=1.000 0.4289964E-01 ( 1.167eV) occ=1.000 0.2271064E-02 ( 0.062eV) occ=1.000 -0.8873778E-01 ( -2.415eV) occ=1.000 -0.9051004E-01 ( -2.463eV) occ=1.000 -0.5317589E+00 ( -14.470eV) occ=1.000 -0.5332877E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9608599E-01 ( 2.615eV) occ=1.000 0.6519076E-01 ( 1.774eV) occ=1.000 0.4552642E-01 ( 1.239eV) occ=1.000 0.2201728E-01 ( 0.599eV) occ=1.000 -0.6396913E-01 ( -1.741eV) occ=1.000 -0.1203376E+00 ( -3.275eV) occ=1.000 -0.5263791E+00 ( -14.324eV) occ=1.000 -0.5514236E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9444909E-01 ( 2.570eV) occ=1.000 0.6669377E-01 ( 1.815eV) occ=1.000 0.5134867E-01 ( 1.397eV) occ=1.000 0.1553449E-01 ( 0.423eV) occ=1.000 -0.6563122E-01 ( -1.786eV) occ=1.000 -0.1170593E+00 ( -3.185eV) occ=1.000 -0.5268390E+00 ( -14.336eV) occ=1.000 -0.5512072E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393272E-01 ( 2.556eV) occ=1.000 0.6701654E-01 ( 1.824eV) occ=1.000 0.5111979E-01 ( 1.391eV) occ=1.000 0.1749274E-01 ( 0.476eV) occ=1.000 -0.6720094E-01 ( -1.829eV) occ=1.000 -0.1172447E+00 ( -3.190eV) occ=1.000 -0.5268492E+00 ( -14.336eV) occ=1.000 -0.5510827E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054350E+00 ( 2.869eV) occ=1.000 0.1047772E+00 ( 2.851eV) occ=1.000 0.8297130E-01 ( 2.258eV) occ=1.000 0.8246737E-01 ( 2.244eV) occ=1.000 -0.3901275E-01 ( -1.062eV) occ=1.000 -0.1413303E+00 ( -3.846eV) occ=1.000 -0.5296064E+00 ( -14.411eV) occ=1.000 -0.5725260E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612471E-01 ( 2.616eV) occ=1.000 0.6522263E-01 ( 1.775eV) occ=1.000 0.4566252E-01 ( 1.243eV) occ=1.000 0.2183147E-01 ( 0.594eV) occ=1.000 -0.6387305E-01 ( -1.738eV) occ=1.000 -0.1203861E+00 ( -3.276eV) occ=1.000 -0.5262793E+00 ( -14.321eV) occ=1.000 -0.5515228E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9619971E-01 ( 2.618eV) occ=1.000 0.6523924E-01 ( 1.775eV) occ=1.000 0.4665818E-01 ( 1.270eV) occ=1.000 0.2069864E-01 ( 0.563eV) occ=1.000 -0.6287027E-01 ( -1.711eV) occ=1.000 -0.1209380E+00 ( -3.291eV) occ=1.000 -0.5253618E+00 ( -14.296eV) occ=1.000 -0.5523871E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385299E-01 ( 2.554eV) occ=1.000 0.6702628E-01 ( 1.824eV) occ=1.000 0.5111839E-01 ( 1.391eV) occ=1.000 0.1774573E-01 ( 0.483eV) occ=1.000 -0.6742233E-01 ( -1.835eV) occ=1.000 -0.1172302E+00 ( -3.190eV) occ=1.000 -0.5268503E+00 ( -14.336eV) occ=1.000 -0.5510638E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671039E-01 ( 1.543eV) occ=1.000 0.4466516E-01 ( 1.215eV) occ=1.000 0.4290991E-01 ( 1.168eV) occ=1.000 0.2270954E-02 ( 0.062eV) occ=1.000 -0.8870853E-01 ( -2.414eV) occ=1.000 -0.9054255E-01 ( -2.464eV) occ=1.000 -0.5317518E+00 ( -14.470eV) occ=1.000 -0.5332950E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439034354E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260188E+01 main loop : 0.112372E+01 epilogue : 0.395048E+00 total : 0.412065E+01 cputime/step: 0.303707E-01 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.136846E+00 0.369855E-02 dot products : 0.331939E+00 0.897133E-02 geodesic : 0.107750E+00 0.291217E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.190156E+00 0.513934E-02 local pseudopotentials : 0.123024E-03 0.332497E-05 non-local pseudopotentials : 0.610156E-01 0.164907E-02 hartree potentials : 0.287032E-02 0.775763E-04 ion-ion interaction : 0.361681E-02 0.977516E-04 structure factors : 0.328111E-02 0.886787E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.127581E+00 0.344813E-02 queue fft : 0.626182E+00 0.169238E-01 queue fft (serial) : 0.148471E+00 0.401272E-02 queue fft (message passing): 0.465347E+00 0.125770E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:28:58 2012 <<< Line search: step= 0.90 grad=-3.6D-06 hess= 3.7D-06 energy= -34.390344 mode=downhill new step= 0.49 predicted energy= -34.390344 -------- Step 123 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00058146 0.00022575 0.00136206 2 O 8.0000 0.88792067 1.54458560 1.04021297 3 O 8.0000 1.79858278 -0.04263242 3.45064486 4 H 1.0000 0.88944779 1.53109668 1.98616110 5 H 1.0000 1.78961404 -0.03275094 2.50599809 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.485 beta= 89.555 gamma= 120.015 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:28:58 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.035 -0.072 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.485 beta= 89.555 gamma= 120.015 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313961 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:01 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034352E+02 -0.11242E-06 0.70436E-05 20 -0.3439034360E+02 -0.81404E-07 0.13615E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034360E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066680391E+01 ( -0.25834E+00/electron) hartree energy : 0.1088688248E+02 ( 0.13609E+01/electron) exc-corr energy : -0.8632558119E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374232026E+02 ( -0.47485E+01/ion) K.S. kinetic energy : 0.2430673147E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159806942E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1958241405E+01 ( -0.24478E+00/electron) K.S. V_Hart energy : 0.2177376497E+02 ( 0.27217E+01/electron) K.S. V_xc energy : -0.1093809765E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119296319E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5671043E-01 ( 1.543eV) occ=1.000 0.4468059E-01 ( 1.216eV) occ=1.000 0.4289422E-01 ( 1.167eV) occ=1.000 0.2271331E-02 ( 0.062eV) occ=1.000 -0.8874006E-01 ( -2.415eV) occ=1.000 -0.9051278E-01 ( -2.463eV) occ=1.000 -0.5317427E+00 ( -14.470eV) occ=1.000 -0.5333129E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9608796E-01 ( 2.615eV) occ=1.000 0.6519068E-01 ( 1.774eV) occ=1.000 0.4552879E-01 ( 1.239eV) occ=1.000 0.2201242E-01 ( 0.599eV) occ=1.000 -0.6397522E-01 ( -1.741eV) occ=1.000 -0.1203375E+00 ( -3.275eV) occ=1.000 -0.5263815E+00 ( -14.324eV) occ=1.000 -0.5514299E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9444614E-01 ( 2.570eV) occ=1.000 0.6669151E-01 ( 1.815eV) occ=1.000 0.5135218E-01 ( 1.397eV) occ=1.000 0.1553746E-01 ( 0.423eV) occ=1.000 -0.6564617E-01 ( -1.786eV) occ=1.000 -0.1170512E+00 ( -3.185eV) occ=1.000 -0.5268449E+00 ( -14.336eV) occ=1.000 -0.5512113E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393599E-01 ( 2.556eV) occ=1.000 0.6701908E-01 ( 1.824eV) occ=1.000 0.5111604E-01 ( 1.391eV) occ=1.000 0.1749241E-01 ( 0.476eV) occ=1.000 -0.6720077E-01 ( -1.829eV) occ=1.000 -0.1172541E+00 ( -3.191eV) occ=1.000 -0.5268494E+00 ( -14.336eV) occ=1.000 -0.5510901E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054297E+00 ( 2.869eV) occ=1.000 0.1047850E+00 ( 2.851eV) occ=1.000 0.8297202E-01 ( 2.258eV) occ=1.000 0.8246634E-01 ( 2.244eV) occ=1.000 -0.3901789E-01 ( -1.062eV) occ=1.000 -0.1413332E+00 ( -3.846eV) occ=1.000 -0.5296097E+00 ( -14.412eV) occ=1.000 -0.5725312E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613028E-01 ( 2.616eV) occ=1.000 0.6522292E-01 ( 1.775eV) occ=1.000 0.4565982E-01 ( 1.242eV) occ=1.000 0.2182437E-01 ( 0.594eV) occ=1.000 -0.6388019E-01 ( -1.738eV) occ=1.000 -0.1203827E+00 ( -3.276eV) occ=1.000 -0.5262876E+00 ( -14.321eV) occ=1.000 -0.5515237E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9619448E-01 ( 2.618eV) occ=1.000 0.6523885E-01 ( 1.775eV) occ=1.000 0.4665507E-01 ( 1.270eV) occ=1.000 0.2070939E-01 ( 0.564eV) occ=1.000 -0.6286693E-01 ( -1.711eV) occ=1.000 -0.1209492E+00 ( -3.291eV) occ=1.000 -0.5253604E+00 ( -14.296eV) occ=1.000 -0.5523972E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385556E-01 ( 2.554eV) occ=1.000 0.6702580E-01 ( 1.824eV) occ=1.000 0.5111693E-01 ( 1.391eV) occ=1.000 0.1773897E-01 ( 0.483eV) occ=1.000 -0.6741704E-01 ( -1.835eV) occ=1.000 -0.1172365E+00 ( -3.190eV) occ=1.000 -0.5268527E+00 ( -14.337eV) occ=1.000 -0.5510700E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671040E-01 ( 1.543eV) occ=1.000 0.4467004E-01 ( 1.216eV) occ=1.000 0.4290301E-01 ( 1.167eV) occ=1.000 0.2271139E-02 ( 0.062eV) occ=1.000 -0.8870831E-01 ( -2.414eV) occ=1.000 -0.9054804E-01 ( -2.464eV) occ=1.000 -0.5317341E+00 ( -14.469eV) occ=1.000 -0.5333217E+00 ( -14.513eV) occ=1.000 Total BAND energy : -0.3439034360E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00025) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00004 0.00001 ) 2 O ( -0.00002 -0.00015 0.00043 ) 3 O ( -0.00002 0.00008 -0.00033 ) 4 H ( 0.00005 -0.00003 -0.00107 ) 5 H ( 0.00000 0.00007 -0.00080 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.145175E-02 |F|/nion = 0.290349E-03 max|Fatom|= 0.107098E-02 ( 0.055eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 0.00001 0.00002 ) ( 0.00000 0.00002 -0.00002 ) ( 0.00004 -0.00002 0.00008 ) =================================================== |S| = 0.96283E-04 pressure = 0.357E-04 au = 0.105E-01 Mbar = 0.105E+01 GPa = 0.104E+05 atm dE/da = 0.00001 dE/db = 0.00002 dE/dc = 0.00008 dE/dalpha = 0.00009 dE/dbeta = -0.00021 dE/dgamma = -0.00005 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259751E+01 main loop : 0.414841E+01 epilogue : 0.385034E+00 total : 0.713095E+01 cputime/step: 0.153645E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108708E+00 0.402620E-02 dot products : 0.660710E+00 0.244708E-01 geodesic : 0.721395E-01 0.267183E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143250E+00 0.530556E-02 local pseudopotentials : 0.151992E-02 0.562933E-04 non-local pseudopotentials : 0.705981E-01 0.261475E-02 hartree potentials : 0.209928E-02 0.777509E-04 ion-ion interaction : 0.190821E-01 0.706743E-03 structure factors : 0.263951E-02 0.977595E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101554E+00 0.376126E-02 queue fft : 0.458411E+00 0.169782E-01 queue fft (serial) : 0.108066E+00 0.400245E-02 queue fft (message passing): 0.340988E+00 0.126292E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:06 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 123 -34.39034360 -3.4D-07 0.00906 0.00268 0.00007 0.00015 1412.1 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:06 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.035 -0.070 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.474 beta= 89.557 gamma= 120.019 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313842 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439009769E+02 -0.72000E-04 0.41068E-02 20 -0.3439029502E+02 -0.25316E-05 0.10172E-04 30 -0.3439030148E+02 -0.12030E-06 0.35082E-07 40 -0.3439030157E+02 -0.91530E-07 0.17932E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439030157E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065413218E+01 ( -0.25818E+00/electron) hartree energy : 0.1088468392E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632075369E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2374559929E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430450897E+02 ( 0.30381E+01/electron) K.S. V_l energy : -0.1159596404E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1957221241E+01 ( -0.24465E+00/electron) K.S. V_Hart energy : 0.2176936785E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093747024E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119663711E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677826E-01 ( 1.545eV) occ=1.000 0.4553711E-01 ( 1.239eV) occ=1.000 0.4212357E-01 ( 1.146eV) occ=1.000 0.2254943E-02 ( 0.061eV) occ=1.000 -0.8848853E-01 ( -2.408eV) occ=1.000 -0.9058397E-01 ( -2.465eV) occ=1.000 -0.5313943E+00 ( -14.460eV) occ=1.000 -0.5333449E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613359E-01 ( 2.616eV) occ=1.000 0.6511888E-01 ( 1.772eV) occ=1.000 0.4557306E-01 ( 1.240eV) occ=1.000 0.2213513E-01 ( 0.602eV) occ=1.000 -0.6382462E-01 ( -1.737eV) occ=1.000 -0.1203194E+00 ( -3.274eV) occ=1.000 -0.5262050E+00 ( -14.319eV) occ=1.000 -0.5512971E+00 ( -15.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463107E-01 ( 2.575eV) occ=1.000 0.6665183E-01 ( 1.814eV) occ=1.000 0.5140603E-01 ( 1.399eV) occ=1.000 0.1537962E-01 ( 0.419eV) occ=1.000 -0.6525311E-01 ( -1.776eV) occ=1.000 -0.1171488E+00 ( -3.188eV) occ=1.000 -0.5266522E+00 ( -14.331eV) occ=1.000 -0.5510945E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9405863E-01 ( 2.559eV) occ=1.000 0.6693650E-01 ( 1.821eV) occ=1.000 0.5123319E-01 ( 1.394eV) occ=1.000 0.1748974E-01 ( 0.476eV) occ=1.000 -0.6718777E-01 ( -1.828eV) occ=1.000 -0.1170913E+00 ( -3.186eV) occ=1.000 -0.5266735E+00 ( -14.332eV) occ=1.000 -0.5509605E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056672E+00 ( 2.875eV) occ=1.000 0.1048429E+00 ( 2.853eV) occ=1.000 0.8286313E-01 ( 2.255eV) occ=1.000 0.8237974E-01 ( 2.242eV) occ=1.000 -0.3887552E-01 ( -1.058eV) occ=1.000 -0.1412380E+00 ( -3.843eV) occ=1.000 -0.5294498E+00 ( -14.407eV) occ=1.000 -0.5724032E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9624543E-01 ( 2.619eV) occ=1.000 0.6515952E-01 ( 1.773eV) occ=1.000 0.4571583E-01 ( 1.244eV) occ=1.000 0.2180891E-01 ( 0.593eV) occ=1.000 -0.6366051E-01 ( -1.732eV) occ=1.000 -0.1203633E+00 ( -3.275eV) occ=1.000 -0.5261010E+00 ( -14.316eV) occ=1.000 -0.5514017E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637336E-01 ( 2.622eV) occ=1.000 0.6520640E-01 ( 1.774eV) occ=1.000 0.4691287E-01 ( 1.277eV) occ=1.000 0.2049573E-01 ( 0.558eV) occ=1.000 -0.6293724E-01 ( -1.713eV) occ=1.000 -0.1207252E+00 ( -3.285eV) occ=1.000 -0.5252091E+00 ( -14.292eV) occ=1.000 -0.5522475E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391120E-01 ( 2.555eV) occ=1.000 0.6693779E-01 ( 1.821eV) occ=1.000 0.5125618E-01 ( 1.395eV) occ=1.000 0.1784931E-01 ( 0.486eV) occ=1.000 -0.6751699E-01 ( -1.837eV) occ=1.000 -0.1170363E+00 ( -3.185eV) occ=1.000 -0.5267070E+00 ( -14.333eV) occ=1.000 -0.5509124E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5678356E-01 ( 1.545eV) occ=1.000 0.4555638E-01 ( 1.240eV) occ=1.000 0.4210313E-01 ( 1.146eV) occ=1.000 0.2253275E-02 ( 0.061eV) occ=1.000 -0.8848337E-01 ( -2.408eV) occ=1.000 -0.9059562E-01 ( -2.465eV) occ=1.000 -0.5313735E+00 ( -14.460eV) occ=1.000 -0.5333656E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439030157E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.267438E+01 main loop : 0.222448E+01 epilogue : 0.388921E+00 total : 0.528778E+01 cputime/step: 0.313307E-01 ( 71 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.259479E+00 0.365464E-02 dot products : 0.594850E+00 0.837816E-02 geodesic : 0.282855E+00 0.398388E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.364887E+00 0.513926E-02 local pseudopotentials : 0.122070E-03 0.171930E-05 non-local pseudopotentials : 0.118060E+00 0.166281E-02 hartree potentials : 0.536847E-02 0.756123E-04 ion-ion interaction : 0.721407E-02 0.101607E-03 structure factors : 0.464486E-02 0.654206E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.242972E+00 0.342214E-02 queue fft : 0.120020E+01 0.169042E-01 queue fft (serial) : 0.285240E+00 0.401746E-02 queue fft (message passing): 0.890924E+00 0.125482E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:11 2012 <<< Line search: step= 1.00 grad=-3.5D-05 hess= 7.7D-05 energy= -34.390302 mode=bracket new step= 0.23 predicted energy= -34.390348 -------- Step 124 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00043208 0.00016799 0.00131007 2 O 8.0000 0.88741907 1.54447395 1.03728316 3 O 8.0000 1.79807866 -0.04331985 3.44778808 4 H 1.0000 0.88982352 1.53124240 1.98382877 5 H 1.0000 1.78946012 -0.03214616 2.50347278 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.483 beta= 89.556 gamma= 120.016 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:11 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.035 -0.071 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.483 beta= 89.556 gamma= 120.016 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313934 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439021877E+02 -0.43716E-04 0.24533E-02 20 -0.3439033812E+02 -0.14820E-05 0.60371E-05 30 -0.3439034179E+02 -0.93339E-07 0.17159E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:15 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034179E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066395074E+01 ( -0.25830E+00/electron) hartree energy : 0.1088638071E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632447623E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374307234E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430622661E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159758477E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958022094E+01 ( -0.24475E+00/electron) K.S. V_Hart energy : 0.2177276141E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093795395E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119383703E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5671723E-01 ( 1.543eV) occ=1.000 0.4472271E-01 ( 1.217eV) occ=1.000 0.4286967E-01 ( 1.167eV) occ=1.000 0.2275763E-02 ( 0.062eV) occ=1.000 -0.8871659E-01 ( -2.414eV) occ=1.000 -0.9049703E-01 ( -2.463eV) occ=1.000 -0.5317692E+00 ( -14.470eV) occ=1.000 -0.5332127E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9608049E-01 ( 2.615eV) occ=1.000 0.6519201E-01 ( 1.774eV) occ=1.000 0.4552422E-01 ( 1.239eV) occ=1.000 0.2205263E-01 ( 0.600eV) occ=1.000 -0.6394154E-01 ( -1.740eV) occ=1.000 -0.1203337E+00 ( -3.274eV) occ=1.000 -0.5263474E+00 ( -14.323eV) occ=1.000 -0.5513918E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9446772E-01 ( 2.571eV) occ=1.000 0.6670323E-01 ( 1.815eV) occ=1.000 0.5135338E-01 ( 1.397eV) occ=1.000 0.1551102E-01 ( 0.422eV) occ=1.000 -0.6555838E-01 ( -1.784eV) occ=1.000 -0.1170736E+00 ( -3.186eV) occ=1.000 -0.5268074E+00 ( -14.335eV) occ=1.000 -0.5511767E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9394233E-01 ( 2.556eV) occ=1.000 0.6702219E-01 ( 1.824eV) occ=1.000 0.5113169E-01 ( 1.391eV) occ=1.000 0.1750044E-01 ( 0.476eV) occ=1.000 -0.6719850E-01 ( -1.829eV) occ=1.000 -0.1172175E+00 ( -3.190eV) occ=1.000 -0.5268157E+00 ( -14.335eV) occ=1.000 -0.5510526E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054576E+00 ( 2.870eV) occ=1.000 0.1047716E+00 ( 2.851eV) occ=1.000 0.8297478E-01 ( 2.258eV) occ=1.000 0.8247356E-01 ( 2.244eV) occ=1.000 -0.3898786E-01 ( -1.061eV) occ=1.000 -0.1413123E+00 ( -3.845eV) occ=1.000 -0.5295767E+00 ( -14.411eV) occ=1.000 -0.5724970E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613758E-01 ( 2.616eV) occ=1.000 0.6522766E-01 ( 1.775eV) occ=1.000 0.4565592E-01 ( 1.242eV) occ=1.000 0.2183601E-01 ( 0.594eV) occ=1.000 -0.6383212E-01 ( -1.737eV) occ=1.000 -0.1203783E+00 ( -3.276eV) occ=1.000 -0.5262511E+00 ( -14.320eV) occ=1.000 -0.5514882E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9621684E-01 ( 2.618eV) occ=1.000 0.6524991E-01 ( 1.776eV) occ=1.000 0.4669868E-01 ( 1.271eV) occ=1.000 0.2067425E-01 ( 0.563eV) occ=1.000 -0.6288421E-01 ( -1.711eV) occ=1.000 -0.1208986E+00 ( -3.290eV) occ=1.000 -0.5253315E+00 ( -14.295eV) occ=1.000 -0.5523559E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9384761E-01 ( 2.554eV) occ=1.000 0.6702627E-01 ( 1.824eV) occ=1.000 0.5113409E-01 ( 1.391eV) occ=1.000 0.1777729E-01 ( 0.484eV) occ=1.000 -0.6744222E-01 ( -1.835eV) occ=1.000 -0.1171907E+00 ( -3.189eV) occ=1.000 -0.5268260E+00 ( -14.336eV) occ=1.000 -0.5510260E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5671822E-01 ( 1.543eV) occ=1.000 0.4472512E-01 ( 1.217eV) occ=1.000 0.4286579E-01 ( 1.166eV) occ=1.000 0.2275265E-02 ( 0.062eV) occ=1.000 -0.8868613E-01 ( -2.413eV) occ=1.000 -0.9053164E-01 ( -2.464eV) occ=1.000 -0.5317554E+00 ( -14.470eV) occ=1.000 -0.5332266E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439034179E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00003 0.00040) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00003 -0.00081 ) 2 O ( 0.00003 -0.00017 0.00118 ) 3 O ( -0.00004 0.00012 0.00019 ) 4 H ( 0.00007 0.00002 -0.00155 ) 5 H ( 0.00004 0.00009 -0.00104 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.237260E-02 |F|/nion = 0.474519E-03 max|Fatom|= 0.154770E-02 ( 0.080eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 0.00002 0.00003 ) ( 0.00002 0.00002 -0.00001 ) ( 0.00004 0.00001 0.00012 ) =================================================== |S| = 0.13658E-03 pressure = 0.486E-04 au = 0.143E-01 Mbar = 0.143E+01 GPa = 0.141E+05 atm dE/da = 0.00000 dE/db = 0.00002 dE/dc = 0.00012 dE/dalpha = -0.00005 dE/dbeta = -0.00026 dE/dgamma = -0.00010 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258612E+01 main loop : 0.478063E+01 epilogue : 0.385599E+00 total : 0.775235E+01 cputime/step: 0.735482E-01 ( 65 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.245436E+00 0.377594E-02 dot products : 0.907155E+00 0.139562E-01 geodesic : 0.242585E+00 0.373207E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.336984E+00 0.518437E-02 local pseudopotentials : 0.153399E-02 0.235998E-04 non-local pseudopotentials : 0.131789E+00 0.202753E-02 hartree potentials : 0.505590E-02 0.777831E-04 ion-ion interaction : 0.209217E-01 0.321872E-03 structure factors : 0.484654E-02 0.745622E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.228946E+00 0.352225E-02 queue fft : 0.109858E+01 0.169013E-01 queue fft (serial) : 0.260221E+00 0.400340E-02 queue fft (message passing): 0.815943E+00 0.125530E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:19 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 124 -34.39034179 1.8D-06 0.01311 0.00438 0.00029 0.00065 1425.2 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:19 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.034 -0.073 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.492 beta= 89.557 gamma= 120.020 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64312993 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439031836E+02 -0.69210E-05 0.38125E-03 20 -0.3439033729E+02 -0.23799E-06 0.10213E-05 30 -0.3439033768E+02 -0.89889E-07 0.70098E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:23 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033768E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066104259E+01 ( -0.25826E+00/electron) hartree energy : 0.1088572279E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632436038E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374401745E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430628441E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159703287E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958156514E+01 ( -0.24477E+00/electron) K.S. V_Hart energy : 0.2177144559E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093794287E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119746080E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673806E-01 ( 1.544eV) occ=1.000 0.4498161E-01 ( 1.224eV) occ=1.000 0.4264188E-01 ( 1.160eV) occ=1.000 0.2295474E-02 ( 0.062eV) occ=1.000 -0.8857098E-01 ( -2.410eV) occ=1.000 -0.9061664E-01 ( -2.466eV) occ=1.000 -0.5316517E+00 ( -14.467eV) occ=1.000 -0.5332924E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610594E-01 ( 2.615eV) occ=1.000 0.6521146E-01 ( 1.775eV) occ=1.000 0.4549898E-01 ( 1.238eV) occ=1.000 0.2210265E-01 ( 0.601eV) occ=1.000 -0.6390816E-01 ( -1.739eV) occ=1.000 -0.1203357E+00 ( -3.275eV) occ=1.000 -0.5263254E+00 ( -14.322eV) occ=1.000 -0.5513764E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9456862E-01 ( 2.573eV) occ=1.000 0.6674151E-01 ( 1.816eV) occ=1.000 0.5136172E-01 ( 1.398eV) occ=1.000 0.1535891E-01 ( 0.418eV) occ=1.000 -0.6533549E-01 ( -1.778eV) occ=1.000 -0.1171632E+00 ( -3.188eV) occ=1.000 -0.5267544E+00 ( -14.334eV) occ=1.000 -0.5511948E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9392658E-01 ( 2.556eV) occ=1.000 0.6702553E-01 ( 1.824eV) occ=1.000 0.5118512E-01 ( 1.393eV) occ=1.000 0.1759356E-01 ( 0.479eV) occ=1.000 -0.6733121E-01 ( -1.832eV) occ=1.000 -0.1171230E+00 ( -3.187eV) occ=1.000 -0.5268045E+00 ( -14.335eV) occ=1.000 -0.5510289E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055728E+00 ( 2.873eV) occ=1.000 0.1047351E+00 ( 2.850eV) occ=1.000 0.8299507E-01 ( 2.258eV) occ=1.000 0.8249191E-01 ( 2.245eV) occ=1.000 -0.3899127E-01 ( -1.061eV) occ=1.000 -0.1412947E+00 ( -3.845eV) occ=1.000 -0.5295455E+00 ( -14.410eV) occ=1.000 -0.5724951E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612364E-01 ( 2.616eV) occ=1.000 0.6523610E-01 ( 1.775eV) occ=1.000 0.4561140E-01 ( 1.241eV) occ=1.000 0.2197598E-01 ( 0.598eV) occ=1.000 -0.6379789E-01 ( -1.736eV) occ=1.000 -0.1204094E+00 ( -3.277eV) occ=1.000 -0.5262187E+00 ( -14.319eV) occ=1.000 -0.5514817E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9631112E-01 ( 2.621eV) occ=1.000 0.6529392E-01 ( 1.777eV) occ=1.000 0.4680203E-01 ( 1.274eV) occ=1.000 0.2053886E-01 ( 0.559eV) occ=1.000 -0.6292673E-01 ( -1.712eV) occ=1.000 -0.1208246E+00 ( -3.288eV) occ=1.000 -0.5252928E+00 ( -14.294eV) occ=1.000 -0.5523625E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386426E-01 ( 2.554eV) occ=1.000 0.6704527E-01 ( 1.824eV) occ=1.000 0.5116948E-01 ( 1.392eV) occ=1.000 0.1781645E-01 ( 0.485eV) occ=1.000 -0.6749651E-01 ( -1.837eV) occ=1.000 -0.1171453E+00 ( -3.188eV) occ=1.000 -0.5267952E+00 ( -14.335eV) occ=1.000 -0.5510182E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673610E-01 ( 1.544eV) occ=1.000 0.4498302E-01 ( 1.224eV) occ=1.000 0.4263837E-01 ( 1.160eV) occ=1.000 0.2295316E-02 ( 0.062eV) occ=1.000 -0.8859776E-01 ( -2.411eV) occ=1.000 -0.9059206E-01 ( -2.465eV) occ=1.000 -0.5316543E+00 ( -14.467eV) occ=1.000 -0.5332901E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439033768E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.325579E+01 main loop : 0.160207E+01 epilogue : 0.383655E+00 total : 0.524152E+01 cputime/step: 0.302278E-01 ( 53 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.194958E+00 0.367846E-02 dot products : 0.383301E+00 0.723209E-02 geodesic : 0.150454E+00 0.283876E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.272262E+00 0.513701E-02 local pseudopotentials : 0.123024E-03 0.232121E-05 non-local pseudopotentials : 0.879238E-01 0.165894E-02 hartree potentials : 0.401878E-02 0.758261E-04 ion-ion interaction : 0.541520E-02 0.102174E-03 structure factors : 0.351238E-02 0.662712E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.181741E+00 0.342908E-02 queue fft : 0.897436E+00 0.169328E-01 queue fft (serial) : 0.212004E+00 0.400008E-02 queue fft (message passing): 0.667438E+00 0.125932E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:24 2012 <<< Line search: step= 0.50 grad=-2.2D-05 hess= 6.0D-05 energy= -34.390338 mode=bracket new step= 0.18 predicted energy= -34.390344 -------- Step 125 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00035217 0.00012828 0.00094237 2 O 8.0000 0.88675209 1.54450146 1.03608872 3 O 8.0000 1.79801444 -0.04421019 3.44635879 4 H 1.0000 0.88974462 1.53108124 1.98253157 5 H 1.0000 1.78926768 -0.03220062 2.50198072 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.486 beta= 89.556 gamma= 120.017 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:24 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.034 -0.072 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.486 beta= 89.556 gamma= 120.017 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313593 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033342E+02 -0.28188E-05 0.15525E-03 20 -0.3439034090E+02 -0.91814E-07 0.39621E-06 30 -0.3439034096E+02 -0.68142E-07 0.72681E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034096E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066295420E+01 ( -0.25829E+00/electron) hartree energy : 0.1088613793E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632443199E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374341386E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430624743E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159737668E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958070775E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2177227587E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093794945E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119515074E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5672336E-01 ( 1.544eV) occ=1.000 0.4480034E-01 ( 1.219eV) occ=1.000 0.4280211E-01 ( 1.165eV) occ=1.000 0.2283438E-02 ( 0.062eV) occ=1.000 -0.8867095E-01 ( -2.413eV) occ=1.000 -0.9053398E-01 ( -2.464eV) occ=1.000 -0.5317579E+00 ( -14.470eV) occ=1.000 -0.5332102E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9608718E-01 ( 2.615eV) occ=1.000 0.6520032E-01 ( 1.774eV) occ=1.000 0.4551319E-01 ( 1.238eV) occ=1.000 0.2207165E-01 ( 0.601eV) occ=1.000 -0.6392991E-01 ( -1.740eV) occ=1.000 -0.1203346E+00 ( -3.274eV) occ=1.000 -0.5263414E+00 ( -14.323eV) occ=1.000 -0.5513842E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9450153E-01 ( 2.572eV) occ=1.000 0.6671895E-01 ( 1.816eV) occ=1.000 0.5135459E-01 ( 1.397eV) occ=1.000 0.1545630E-01 ( 0.421eV) occ=1.000 -0.6547818E-01 ( -1.782eV) occ=1.000 -0.1171062E+00 ( -3.187eV) occ=1.000 -0.5267902E+00 ( -14.335eV) occ=1.000 -0.5511812E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393364E-01 ( 2.556eV) occ=1.000 0.6702528E-01 ( 1.824eV) occ=1.000 0.5114920E-01 ( 1.392eV) occ=1.000 0.1753513E-01 ( 0.477eV) occ=1.000 -0.6724728E-01 ( -1.830eV) occ=1.000 -0.1171834E+00 ( -3.189eV) occ=1.000 -0.5268137E+00 ( -14.335eV) occ=1.000 -0.5510419E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054955E+00 ( 2.871eV) occ=1.000 0.1047552E+00 ( 2.851eV) occ=1.000 0.8298449E-01 ( 2.258eV) occ=1.000 0.8248272E-01 ( 2.244eV) occ=1.000 -0.3898983E-01 ( -1.061eV) occ=1.000 -0.1413061E+00 ( -3.845eV) occ=1.000 -0.5295666E+00 ( -14.410eV) occ=1.000 -0.5724951E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612983E-01 ( 2.616eV) occ=1.000 0.6523225E-01 ( 1.775eV) occ=1.000 0.4563762E-01 ( 1.242eV) occ=1.000 0.2188796E-01 ( 0.596eV) occ=1.000 -0.6382025E-01 ( -1.737eV) occ=1.000 -0.1203897E+00 ( -3.276eV) occ=1.000 -0.5262413E+00 ( -14.320eV) occ=1.000 -0.5514838E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9624848E-01 ( 2.619eV) occ=1.000 0.6526747E-01 ( 1.776eV) occ=1.000 0.4673423E-01 ( 1.272eV) occ=1.000 0.2062575E-01 ( 0.561eV) occ=1.000 -0.6290031E-01 ( -1.712eV) occ=1.000 -0.1208718E+00 ( -3.289eV) occ=1.000 -0.5253193E+00 ( -14.295eV) occ=1.000 -0.5523564E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385089E-01 ( 2.554eV) occ=1.000 0.6703472E-01 ( 1.824eV) occ=1.000 0.5114500E-01 ( 1.392eV) occ=1.000 0.1779234E-01 ( 0.484eV) occ=1.000 -0.6746251E-01 ( -1.836eV) occ=1.000 -0.1171743E+00 ( -3.189eV) occ=1.000 -0.5268168E+00 ( -14.336eV) occ=1.000 -0.5510211E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5672331E-01 ( 1.544eV) occ=1.000 0.4480288E-01 ( 1.219eV) occ=1.000 0.4279785E-01 ( 1.165eV) occ=1.000 0.2283063E-02 ( 0.062eV) occ=1.000 -0.8866297E-01 ( -2.413eV) occ=1.000 -0.9054542E-01 ( -2.464eV) occ=1.000 -0.5317501E+00 ( -14.470eV) occ=1.000 -0.5332182E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439034096E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00003 0.00031) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00002 0.00000 -0.00094 ) 2 O ( 0.00004 -0.00015 0.00124 ) 3 O ( -0.00001 0.00015 0.00031 ) 4 H ( 0.00005 0.00003 -0.00133 ) 5 H ( 0.00005 0.00007 -0.00084 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.225025E-02 |F|/nion = 0.450050E-03 max|Fatom|= 0.132911E-02 ( 0.068eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00003 0.00001 ) ( 0.00003 0.00001 0.00000 ) ( 0.00001 0.00000 0.00013 ) =================================================== |S| = 0.13684E-03 pressure = 0.540E-04 au = 0.159E-01 Mbar = 0.159E+01 GPa = 0.157E+05 atm dE/da = 0.00000 dE/db = 0.00001 dE/dc = 0.00013 dE/dalpha = -0.00003 dE/dbeta = -0.00005 dE/dgamma = -0.00019 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257108E+01 main loop : 0.420481E+01 epilogue : 0.396967E+00 total : 0.717286E+01 cputime/step: 0.858125E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.189946E+00 0.387645E-02 dot products : 0.734166E+00 0.149830E-01 geodesic : 0.140713E+00 0.287170E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.255592E+00 0.521616E-02 local pseudopotentials : 0.152779E-02 0.311793E-04 non-local pseudopotentials : 0.106428E+00 0.217200E-02 hartree potentials : 0.377154E-02 0.769703E-04 ion-ion interaction : 0.209401E-01 0.427348E-03 structure factors : 0.392697E-02 0.801422E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.176422E+00 0.360044E-02 queue fft : 0.830358E+00 0.169461E-01 queue fft (serial) : 0.196597E+00 0.401219E-02 queue fft (message passing): 0.617228E+00 0.125965E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:31 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 125 -34.39034096 8.3D-07 0.01126 0.00415 0.00015 0.00033 1437.6 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:31 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.035 -0.072 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.489 beta= 89.553 gamma= 120.023 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64312107 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:34 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034094E+02 -0.18877E-06 0.11577E-04 20 -0.3439034118E+02 -0.98291E-07 0.79969E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:35 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034118E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066117521E+01 ( -0.25826E+00/electron) hartree energy : 0.1088578354E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632504078E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374396525E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430653873E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159710890E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958210164E+01 ( -0.24478E+00/electron) K.S. V_Hart energy : 0.2177156708E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093802921E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119773253E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673616E-01 ( 1.544eV) occ=1.000 0.4485134E-01 ( 1.220eV) occ=1.000 0.4277411E-01 ( 1.164eV) occ=1.000 0.2300449E-02 ( 0.063eV) occ=1.000 -0.8862304E-01 ( -2.412eV) occ=1.000 -0.9056832E-01 ( -2.465eV) occ=1.000 -0.5317263E+00 ( -14.469eV) occ=1.000 -0.5332275E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9610070E-01 ( 2.615eV) occ=1.000 0.6521723E-01 ( 1.775eV) occ=1.000 0.4551607E-01 ( 1.239eV) occ=1.000 0.2209340E-01 ( 0.601eV) occ=1.000 -0.6392123E-01 ( -1.739eV) occ=1.000 -0.1203291E+00 ( -3.274eV) occ=1.000 -0.5263304E+00 ( -14.322eV) occ=1.000 -0.5513803E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9454747E-01 ( 2.573eV) occ=1.000 0.6675719E-01 ( 1.817eV) occ=1.000 0.5136434E-01 ( 1.398eV) occ=1.000 0.1541571E-01 ( 0.419eV) occ=1.000 -0.6541698E-01 ( -1.780eV) occ=1.000 -0.1171264E+00 ( -3.187eV) occ=1.000 -0.5267746E+00 ( -14.334eV) occ=1.000 -0.5511889E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393219E-01 ( 2.556eV) occ=1.000 0.6704017E-01 ( 1.824eV) occ=1.000 0.5116997E-01 ( 1.392eV) occ=1.000 0.1758009E-01 ( 0.478eV) occ=1.000 -0.6728835E-01 ( -1.831eV) occ=1.000 -0.1171554E+00 ( -3.188eV) occ=1.000 -0.5268073E+00 ( -14.335eV) occ=1.000 -0.5510337E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055428E+00 ( 2.872eV) occ=1.000 0.1047498E+00 ( 2.850eV) occ=1.000 0.8300511E-01 ( 2.259eV) occ=1.000 0.8251137E-01 ( 2.245eV) occ=1.000 -0.3899055E-01 ( -1.061eV) occ=1.000 -0.1413012E+00 ( -3.845eV) occ=1.000 -0.5295560E+00 ( -14.410eV) occ=1.000 -0.5724966E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613169E-01 ( 2.616eV) occ=1.000 0.6524577E-01 ( 1.775eV) occ=1.000 0.4562434E-01 ( 1.242eV) occ=1.000 0.2194520E-01 ( 0.597eV) occ=1.000 -0.6381274E-01 ( -1.736eV) occ=1.000 -0.1203919E+00 ( -3.276eV) occ=1.000 -0.5262346E+00 ( -14.320eV) occ=1.000 -0.5514758E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9629213E-01 ( 2.620eV) occ=1.000 0.6530753E-01 ( 1.777eV) occ=1.000 0.4676461E-01 ( 1.273eV) occ=1.000 0.2059643E-01 ( 0.560eV) occ=1.000 -0.6290045E-01 ( -1.712eV) occ=1.000 -0.1208592E+00 ( -3.289eV) occ=1.000 -0.5253039E+00 ( -14.294eV) occ=1.000 -0.5523639E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9386243E-01 ( 2.554eV) occ=1.000 0.6705090E-01 ( 1.825eV) occ=1.000 0.5116037E-01 ( 1.392eV) occ=1.000 0.1780611E-01 ( 0.485eV) occ=1.000 -0.6746288E-01 ( -1.836eV) occ=1.000 -0.1171623E+00 ( -3.188eV) occ=1.000 -0.5268053E+00 ( -14.335eV) occ=1.000 -0.5510176E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673540E-01 ( 1.544eV) occ=1.000 0.4485576E-01 ( 1.221eV) occ=1.000 0.4276782E-01 ( 1.164eV) occ=1.000 0.2300126E-02 ( 0.063eV) occ=1.000 -0.8863414E-01 ( -2.412eV) occ=1.000 -0.9056020E-01 ( -2.464eV) occ=1.000 -0.5317230E+00 ( -14.469eV) occ=1.000 -0.5332309E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439034118E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261414E+01 main loop : 0.878259E+00 epilogue : 0.387287E+00 total : 0.387969E+01 cputime/step: 0.302848E-01 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.108344E+00 0.373600E-02 dot products : 0.285625E+00 0.984914E-02 geodesic : 0.806129E-01 0.277975E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.148907E+00 0.513474E-02 local pseudopotentials : 0.123024E-03 0.424221E-05 non-local pseudopotentials : 0.482790E-01 0.166479E-02 hartree potentials : 0.221348E-02 0.763268E-04 ion-ion interaction : 0.360298E-02 0.124241E-03 structure factors : 0.208354E-02 0.718461E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101196E+00 0.348953E-02 queue fft : 0.491225E+00 0.169388E-01 queue fft (serial) : 0.115886E+00 0.399605E-02 queue fft (message passing): 0.365668E+00 0.126092E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:35 2012 <<< Line search: step= 0.25 grad=-8.5D-06 hess= 3.1D-05 energy= -34.390341 mode=downhill new step= 0.14 predicted energy= -34.390342 -------- Step 126 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00033329 0.00011553 0.00073973 2 O 8.0000 0.88648842 1.54452092 1.03591345 3 O 8.0000 1.79821410 -0.04460850 3.44602136 4 H 1.0000 0.88971584 1.53095513 1.98218967 5 H 1.0000 1.78927213 -0.03237080 2.50155258 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.487 alpha= 90.488 beta= 89.554 gamma= 120.020 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:35 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.034 -0.072 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.488 beta= 89.554 gamma= 120.020 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64312767 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:38 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034129E+02 -0.21536E-07 0.23073E-05 20 -0.3439034130E+02 -0.13314E-07 0.20092E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:38 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034130E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066176725E+01 ( -0.25827E+00/electron) hartree energy : 0.1088596234E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632479959E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374372042E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430642241E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159724046E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958153170E+01 ( -0.24477E+00/electron) K.S. V_Hart energy : 0.2177192469E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093799815E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119649385E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5673198E-01 ( 1.544eV) occ=1.000 0.4483243E-01 ( 1.220eV) occ=1.000 0.4278592E-01 ( 1.164eV) occ=1.000 0.2294128E-02 ( 0.062eV) occ=1.000 -0.8864251E-01 ( -2.412eV) occ=1.000 -0.9055201E-01 ( -2.464eV) occ=1.000 -0.5317399E+00 ( -14.469eV) occ=1.000 -0.5332196E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9609672E-01 ( 2.615eV) occ=1.000 0.6521125E-01 ( 1.775eV) occ=1.000 0.4551628E-01 ( 1.239eV) occ=1.000 0.2208508E-01 ( 0.601eV) occ=1.000 -0.6392366E-01 ( -1.739eV) occ=1.000 -0.1203302E+00 ( -3.274eV) occ=1.000 -0.5263347E+00 ( -14.322eV) occ=1.000 -0.5513818E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9452908E-01 ( 2.572eV) occ=1.000 0.6674171E-01 ( 1.816eV) occ=1.000 0.5136184E-01 ( 1.398eV) occ=1.000 0.1543475E-01 ( 0.420eV) occ=1.000 -0.6544257E-01 ( -1.781eV) occ=1.000 -0.1171162E+00 ( -3.187eV) occ=1.000 -0.5267810E+00 ( -14.335eV) occ=1.000 -0.5511853E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393481E-01 ( 2.556eV) occ=1.000 0.6703504E-01 ( 1.824eV) occ=1.000 0.5116251E-01 ( 1.392eV) occ=1.000 0.1756137E-01 ( 0.478eV) occ=1.000 -0.6726877E-01 ( -1.830eV) occ=1.000 -0.1171664E+00 ( -3.188eV) occ=1.000 -0.5268096E+00 ( -14.335eV) occ=1.000 -0.5510372E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055239E+00 ( 2.871eV) occ=1.000 0.1047544E+00 ( 2.851eV) occ=1.000 0.8299751E-01 ( 2.258eV) occ=1.000 0.8250014E-01 ( 2.245eV) occ=1.000 -0.3898881E-01 ( -1.061eV) occ=1.000 -0.1413022E+00 ( -3.845eV) occ=1.000 -0.5295601E+00 ( -14.410eV) occ=1.000 -0.5724958E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613286E-01 ( 2.616eV) occ=1.000 0.6524124E-01 ( 1.775eV) occ=1.000 0.4563155E-01 ( 1.242eV) occ=1.000 0.2192141E-01 ( 0.597eV) occ=1.000 -0.6381469E-01 ( -1.736eV) occ=1.000 -0.1203896E+00 ( -3.276eV) occ=1.000 -0.5262371E+00 ( -14.320eV) occ=1.000 -0.5514791E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9627475E-01 ( 2.620eV) occ=1.000 0.6529126E-01 ( 1.777eV) occ=1.000 0.4675281E-01 ( 1.272eV) occ=1.000 0.2061077E-01 ( 0.561eV) occ=1.000 -0.6289902E-01 ( -1.712eV) occ=1.000 -0.1208634E+00 ( -3.289eV) occ=1.000 -0.5253102E+00 ( -14.295eV) occ=1.000 -0.5523604E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9385932E-01 ( 2.554eV) occ=1.000 0.6704524E-01 ( 1.824eV) occ=1.000 0.5115529E-01 ( 1.392eV) occ=1.000 0.1780109E-01 ( 0.484eV) occ=1.000 -0.6746135E-01 ( -1.836eV) occ=1.000 -0.1171663E+00 ( -3.188eV) occ=1.000 -0.5268099E+00 ( -14.335eV) occ=1.000 -0.5510190E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5673155E-01 ( 1.544eV) occ=1.000 0.4483608E-01 ( 1.220eV) occ=1.000 0.4278048E-01 ( 1.164eV) occ=1.000 0.2293783E-02 ( 0.062eV) occ=1.000 -0.8864531E-01 ( -2.412eV) occ=1.000 -0.9055240E-01 ( -2.464eV) occ=1.000 -0.5317346E+00 ( -14.469eV) occ=1.000 -0.5332250E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439034130E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00003 -0.00003 0.00020) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00003 -0.00001 -0.00087 ) 2 O ( 0.00006 -0.00017 0.00111 ) 3 O ( -0.00002 0.00018 0.00031 ) 4 H ( 0.00005 0.00003 -0.00109 ) 5 H ( 0.00005 0.00006 -0.00066 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.194367E-02 |F|/nion = 0.388733E-03 max|Fatom|= 0.112262E-02 ( 0.058eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00001 0.00002 0.00000 ) ( 0.00002 0.00001 0.00000 ) ( 0.00001 0.00000 0.00012 ) =================================================== |S| = 0.12502E-03 pressure = 0.493E-04 au = 0.145E-01 Mbar = 0.145E+01 GPa = 0.143E+05 atm dE/da = 0.00000 dE/db = 0.00001 dE/dc = 0.00012 dE/dalpha = -0.00002 dE/dbeta = -0.00004 dE/dgamma = -0.00014 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261459E+01 main loop : 0.353643E+01 epilogue : 0.390220E+00 total : 0.654124E+01 cputime/step: 0.130979E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108306E+00 0.401133E-02 dot products : 0.653100E+00 0.241889E-01 geodesic : 0.751886E-01 0.278476E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143209E+00 0.530404E-02 local pseudopotentials : 0.151801E-02 0.562226E-04 non-local pseudopotentials : 0.713012E-01 0.264079E-02 hartree potentials : 0.209475E-02 0.775832E-04 ion-ion interaction : 0.191298E-01 0.708509E-03 structure factors : 0.265595E-02 0.983687E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101838E+00 0.377178E-02 queue fft : 0.459352E+00 0.170130E-01 queue fft (serial) : 0.108825E+00 0.403057E-02 queue fft (message passing): 0.341207E+00 0.126373E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:42 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 126 -34.39034130 -3.3D-07 0.00941 0.00358 0.00005 0.00010 1448.1 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.034 -0.073 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.492 beta= 89.552 gamma= 120.029 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64310907 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034211E+02 -0.17958E-06 0.16312E-04 20 -0.3439034236E+02 -0.98810E-07 0.68315E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034236E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065956176E+01 ( -0.25824E+00/electron) hartree energy : 0.1088552024E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632628517E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374442905E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430710640E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159693715E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958455059E+01 ( -0.24481E+00/electron) K.S. V_Hart energy : 0.2177104049E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093819163E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120060656E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675230E-01 ( 1.544eV) occ=1.000 0.4487404E-01 ( 1.221eV) occ=1.000 0.4278148E-01 ( 1.164eV) occ=1.000 0.2323377E-02 ( 0.063eV) occ=1.000 -0.8857565E-01 ( -2.410eV) occ=1.000 -0.9060708E-01 ( -2.466eV) occ=1.000 -0.5317044E+00 ( -14.469eV) occ=1.000 -0.5332564E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9612327E-01 ( 2.616eV) occ=1.000 0.6524357E-01 ( 1.775eV) occ=1.000 0.4552279E-01 ( 1.239eV) occ=1.000 0.2210694E-01 ( 0.602eV) occ=1.000 -0.6391654E-01 ( -1.739eV) occ=1.000 -0.1203206E+00 ( -3.274eV) occ=1.000 -0.5263296E+00 ( -14.322eV) occ=1.000 -0.5513868E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9459619E-01 ( 2.574eV) occ=1.000 0.6680654E-01 ( 1.818eV) occ=1.000 0.5137724E-01 ( 1.398eV) occ=1.000 0.1538200E-01 ( 0.419eV) occ=1.000 -0.6536689E-01 ( -1.779eV) occ=1.000 -0.1171449E+00 ( -3.188eV) occ=1.000 -0.5267685E+00 ( -14.334eV) occ=1.000 -0.5512088E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9392693E-01 ( 2.556eV) occ=1.000 0.6706202E-01 ( 1.825eV) occ=1.000 0.5119491E-01 ( 1.393eV) occ=1.000 0.1763765E-01 ( 0.480eV) occ=1.000 -0.6734105E-01 ( -1.832eV) occ=1.000 -0.1171250E+00 ( -3.187eV) occ=1.000 -0.5268139E+00 ( -14.335eV) occ=1.000 -0.5510337E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055917E+00 ( 2.873eV) occ=1.000 0.1047460E+00 ( 2.850eV) occ=1.000 0.8303617E-01 ( 2.260eV) occ=1.000 0.8255150E-01 ( 2.246eV) occ=1.000 -0.3899760E-01 ( -1.061eV) occ=1.000 -0.1412993E+00 ( -3.845eV) occ=1.000 -0.5295542E+00 ( -14.410eV) occ=1.000 -0.5725095E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612898E-01 ( 2.616eV) occ=1.000 0.6526615E-01 ( 1.776eV) occ=1.000 0.4561093E-01 ( 1.241eV) occ=1.000 0.2202286E-01 ( 0.599eV) occ=1.000 -0.6381368E-01 ( -1.736eV) occ=1.000 -0.1203980E+00 ( -3.276eV) occ=1.000 -0.5262363E+00 ( -14.320eV) occ=1.000 -0.5514797E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9633955E-01 ( 2.622eV) occ=1.000 0.6535780E-01 ( 1.778eV) occ=1.000 0.4678927E-01 ( 1.273eV) occ=1.000 0.2057692E-01 ( 0.560eV) occ=1.000 -0.6289701E-01 ( -1.712eV) occ=1.000 -0.1208536E+00 ( -3.289eV) occ=1.000 -0.5252985E+00 ( -14.294eV) occ=1.000 -0.5523831E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388178E-01 ( 2.555eV) occ=1.000 0.6707743E-01 ( 1.825eV) occ=1.000 0.5117477E-01 ( 1.393eV) occ=1.000 0.1781236E-01 ( 0.485eV) occ=1.000 -0.6744903E-01 ( -1.835eV) occ=1.000 -0.1171618E+00 ( -3.188eV) occ=1.000 -0.5268001E+00 ( -14.335eV) occ=1.000 -0.5510280E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674981E-01 ( 1.544eV) occ=1.000 0.4487572E-01 ( 1.221eV) occ=1.000 0.4277754E-01 ( 1.164eV) occ=1.000 0.2323323E-02 ( 0.063eV) occ=1.000 -0.8861373E-01 ( -2.411eV) occ=1.000 -0.9057086E-01 ( -2.465eV) occ=1.000 -0.5317102E+00 ( -14.469eV) occ=1.000 -0.5332509E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034236E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259845E+01 main loop : 0.876299E+00 epilogue : 0.386256E+00 total : 0.386101E+01 cputime/step: 0.302172E-01 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.106276E+00 0.366468E-02 dot products : 0.289435E+00 0.998052E-02 geodesic : 0.786140E-01 0.271083E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.149032E+00 0.513902E-02 local pseudopotentials : 0.122070E-03 0.420932E-05 non-local pseudopotentials : 0.487044E-01 0.167946E-02 hartree potentials : 0.223112E-02 0.769352E-04 ion-ion interaction : 0.359392E-02 0.123928E-03 structure factors : 0.211668E-02 0.729888E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101852E+00 0.351213E-02 queue fft : 0.491066E+00 0.169333E-01 queue fft (serial) : 0.116695E+00 0.402395E-02 queue fft (message passing): 0.364277E+00 0.125613E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:45 2012 <<< Line search: step= 0.70 grad=-3.8D-06 hess= 3.3D-06 energy= -34.390342 mode=downhill new step= 0.58 predicted energy= -34.390342 -------- Step 127 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00032623 0.00010015 0.00024310 2 O 8.0000 0.88589765 1.54455480 1.03613185 3 O 8.0000 1.79865487 -0.04534538 3.44580893 4 H 1.0000 0.88949295 1.53061923 1.98184415 5 H 1.0000 1.78919291 -0.03284976 2.50104709 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.491 beta= 89.553 gamma= 120.028 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:45 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.034 -0.073 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.491 beta= 89.553 gamma= 120.028 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64311226 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:48 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034250E+02 -0.77837E-08 0.50257E-06 20 -0.3439034250E+02 -0.56585E-08 0.16125E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:49 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034250E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065967494E+01 ( -0.25825E+00/electron) hartree energy : 0.1088562424E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632606434E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374430784E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430700434E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159700187E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958411764E+01 ( -0.24480E+00/electron) K.S. V_Hart energy : 0.2177124848E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093816351E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119977033E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675080E-01 ( 1.544eV) occ=1.000 0.4486984E-01 ( 1.221eV) occ=1.000 0.4278369E-01 ( 1.164eV) occ=1.000 0.2320244E-02 ( 0.063eV) occ=1.000 -0.8858471E-01 ( -2.411eV) occ=1.000 -0.9059604E-01 ( -2.465eV) occ=1.000 -0.5317096E+00 ( -14.469eV) occ=1.000 -0.5332505E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9612127E-01 ( 2.616eV) occ=1.000 0.6524045E-01 ( 1.775eV) occ=1.000 0.4552356E-01 ( 1.239eV) occ=1.000 0.2210524E-01 ( 0.602eV) occ=1.000 -0.6391591E-01 ( -1.739eV) occ=1.000 -0.1203203E+00 ( -3.274eV) occ=1.000 -0.5263300E+00 ( -14.322eV) occ=1.000 -0.5513860E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9458709E-01 ( 2.574eV) occ=1.000 0.6679774E-01 ( 1.818eV) occ=1.000 0.5137715E-01 ( 1.398eV) occ=1.000 0.1539252E-01 ( 0.419eV) occ=1.000 -0.6537760E-01 ( -1.779eV) occ=1.000 -0.1171381E+00 ( -3.188eV) occ=1.000 -0.5267701E+00 ( -14.334eV) occ=1.000 -0.5512049E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393075E-01 ( 2.556eV) occ=1.000 0.6705984E-01 ( 1.825eV) occ=1.000 0.5119163E-01 ( 1.393eV) occ=1.000 0.1762653E-01 ( 0.480eV) occ=1.000 -0.6732699E-01 ( -1.832eV) occ=1.000 -0.1171300E+00 ( -3.187eV) occ=1.000 -0.5268127E+00 ( -14.335eV) occ=1.000 -0.5510343E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055824E+00 ( 2.873eV) occ=1.000 0.1047502E+00 ( 2.850eV) occ=1.000 0.8303219E-01 ( 2.259eV) occ=1.000 0.8254507E-01 ( 2.246eV) occ=1.000 -0.3899420E-01 ( -1.061eV) occ=1.000 -0.1412980E+00 ( -3.845eV) occ=1.000 -0.5295545E+00 ( -14.410eV) occ=1.000 -0.5725073E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613220E-01 ( 2.616eV) occ=1.000 0.6526426E-01 ( 1.776eV) occ=1.000 0.4561599E-01 ( 1.241eV) occ=1.000 0.2200801E-01 ( 0.599eV) occ=1.000 -0.6381193E-01 ( -1.736eV) occ=1.000 -0.1203947E+00 ( -3.276eV) occ=1.000 -0.5262360E+00 ( -14.320eV) occ=1.000 -0.5514796E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9633087E-01 ( 2.621eV) occ=1.000 0.6534868E-01 ( 1.778eV) occ=1.000 0.4678530E-01 ( 1.273eV) occ=1.000 0.2058477E-01 ( 0.560eV) occ=1.000 -0.6289555E-01 ( -1.711eV) occ=1.000 -0.1208533E+00 ( -3.289eV) occ=1.000 -0.5253000E+00 ( -14.294eV) occ=1.000 -0.5523793E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9388043E-01 ( 2.555eV) occ=1.000 0.6707437E-01 ( 1.825eV) occ=1.000 0.5117375E-01 ( 1.393eV) occ=1.000 0.1781196E-01 ( 0.485eV) occ=1.000 -0.6744917E-01 ( -1.835eV) occ=1.000 -0.1171606E+00 ( -3.188eV) occ=1.000 -0.5268013E+00 ( -14.335eV) occ=1.000 -0.5510265E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674867E-01 ( 1.544eV) occ=1.000 0.4487190E-01 ( 1.221eV) occ=1.000 0.4277944E-01 ( 1.164eV) occ=1.000 0.2320140E-02 ( 0.063eV) occ=1.000 -0.8861710E-01 ( -2.411eV) occ=1.000 -0.9056573E-01 ( -2.464eV) occ=1.000 -0.5317137E+00 ( -14.469eV) occ=1.000 -0.5332467E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439034250E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 -0.00001 0.00008) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00003 -0.00003 -0.00066 ) 2 O ( 0.00023 -0.00023 0.00076 ) 3 O ( -0.00019 0.00028 0.00027 ) 4 H ( 0.00005 0.00001 -0.00048 ) 5 H ( 0.00004 0.00005 -0.00026 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.127017E-02 |F|/nion = 0.254033E-03 max|Fatom|= 0.826406E-03 ( 0.042eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00001 -0.00001 ) ( 0.00001 0.00000 0.00000 ) ( -0.00002 -0.00001 0.00009 ) =================================================== |S| = 0.94580E-04 pressure = 0.330E-04 au = 0.971E-02 Mbar = 0.971E+00 GPa = 0.959E+04 atm dE/da = 0.00001 dE/db = 0.00000 dE/dc = 0.00009 dE/dalpha = 0.00006 dE/dbeta = 0.00014 dE/dgamma = -0.00008 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258046E+01 main loop : 0.351063E+01 epilogue : 0.385041E+00 total : 0.647614E+01 cputime/step: 0.135024E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104225E+00 0.400865E-02 dot products : 0.640252E+00 0.246251E-01 geodesic : 0.706925E-01 0.271894E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.137989E+00 0.530725E-02 local pseudopotentials : 0.150585E-02 0.579174E-04 non-local pseudopotentials : 0.688441E-01 0.264785E-02 hartree potentials : 0.207043E-02 0.796318E-04 ion-ion interaction : 0.191140E-01 0.735155E-03 structure factors : 0.260708E-02 0.100272E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.996248E-01 0.383172E-02 queue fft : 0.441107E+00 0.169656E-01 queue fft (serial) : 0.104222E+00 0.400855E-02 queue fft (message passing): 0.328062E+00 0.126178E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:52 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 127 -34.39034250 -1.2D-06 0.00647 0.00230 0.00009 0.00022 1458.4 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.038 -0.072 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.484 beta= 89.534 gamma= 120.035 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64310180 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034263E+02 -0.34923E-06 0.23734E-04 20 -0.3439034347E+02 -0.84601E-07 0.32195E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:56 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034347E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065753979E+01 ( -0.25822E+00/electron) hartree energy : 0.1088530782E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632765287E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374488780E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430773012E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159678322E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958719174E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177061565E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093837142E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120325985E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5676950E-01 ( 1.545eV) occ=1.000 0.4486618E-01 ( 1.221eV) occ=1.000 0.4282570E-01 ( 1.165eV) occ=1.000 0.2348513E-02 ( 0.064eV) occ=1.000 -0.8855042E-01 ( -2.410eV) occ=1.000 -0.9061655E-01 ( -2.466eV) occ=1.000 -0.5317065E+00 ( -14.469eV) occ=1.000 -0.5332586E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613048E-01 ( 2.616eV) occ=1.000 0.6526887E-01 ( 1.776eV) occ=1.000 0.4555566E-01 ( 1.240eV) occ=1.000 0.2213960E-01 ( 0.602eV) occ=1.000 -0.6391741E-01 ( -1.739eV) occ=1.000 -0.1203171E+00 ( -3.274eV) occ=1.000 -0.5263099E+00 ( -14.322eV) occ=1.000 -0.5514078E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463575E-01 ( 2.575eV) occ=1.000 0.6685465E-01 ( 1.819eV) occ=1.000 0.5139735E-01 ( 1.399eV) occ=1.000 0.1537266E-01 ( 0.418eV) occ=1.000 -0.6534120E-01 ( -1.778eV) occ=1.000 -0.1171454E+00 ( -3.188eV) occ=1.000 -0.5267674E+00 ( -14.334eV) occ=1.000 -0.5512212E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394349E-01 ( 2.556eV) occ=1.000 0.6710148E-01 ( 1.826eV) occ=1.000 0.5121166E-01 ( 1.394eV) occ=1.000 0.1768915E-01 ( 0.481eV) occ=1.000 -0.6737484E-01 ( -1.833eV) occ=1.000 -0.1171175E+00 ( -3.187eV) occ=1.000 -0.5268039E+00 ( -14.335eV) occ=1.000 -0.5510435E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056290E+00 ( 2.874eV) occ=1.000 0.1047581E+00 ( 2.851eV) occ=1.000 0.8306950E-01 ( 2.260eV) occ=1.000 0.8259502E-01 ( 2.248eV) occ=1.000 -0.3899989E-01 ( -1.061eV) occ=1.000 -0.1412945E+00 ( -3.845eV) occ=1.000 -0.5295513E+00 ( -14.410eV) occ=1.000 -0.5725204E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615916E-01 ( 2.617eV) occ=1.000 0.6529382E-01 ( 1.777eV) occ=1.000 0.4558710E-01 ( 1.240eV) occ=1.000 0.2206057E-01 ( 0.600eV) occ=1.000 -0.6380226E-01 ( -1.736eV) occ=1.000 -0.1203856E+00 ( -3.276eV) occ=1.000 -0.5262574E+00 ( -14.320eV) occ=1.000 -0.5514636E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637690E-01 ( 2.623eV) occ=1.000 0.6540752E-01 ( 1.780eV) occ=1.000 0.4681074E-01 ( 1.274eV) occ=1.000 0.2058636E-01 ( 0.560eV) occ=1.000 -0.6289093E-01 ( -1.711eV) occ=1.000 -0.1208524E+00 ( -3.289eV) occ=1.000 -0.5252911E+00 ( -14.294eV) occ=1.000 -0.5524005E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9389636E-01 ( 2.555eV) occ=1.000 0.6709470E-01 ( 1.826eV) occ=1.000 0.5119831E-01 ( 1.393eV) occ=1.000 0.1781293E-01 ( 0.485eV) occ=1.000 -0.6742131E-01 ( -1.835eV) occ=1.000 -0.1171474E+00 ( -3.188eV) occ=1.000 -0.5268050E+00 ( -14.335eV) occ=1.000 -0.5510286E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5676979E-01 ( 1.545eV) occ=1.000 0.4489253E-01 ( 1.222eV) occ=1.000 0.4279755E-01 ( 1.165eV) occ=1.000 0.2347732E-02 ( 0.064eV) occ=1.000 -0.8859949E-01 ( -2.411eV) occ=1.000 -0.9057103E-01 ( -2.465eV) occ=1.000 -0.5317020E+00 ( -14.468eV) occ=1.000 -0.5332633E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034347E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259046E+01 main loop : 0.106173E+01 epilogue : 0.389422E+00 total : 0.404161E+01 cputime/step: 0.303352E-01 ( 35 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.129716E+00 0.370616E-02 dot products : 0.314582E+00 0.898805E-02 geodesic : 0.982914E-01 0.280833E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.180590E+00 0.515971E-02 local pseudopotentials : 0.122070E-03 0.348772E-05 non-local pseudopotentials : 0.579541E-01 0.165583E-02 hartree potentials : 0.270772E-02 0.773634E-04 ion-ion interaction : 0.360394E-02 0.102970E-03 structure factors : 0.319290E-02 0.912256E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.121194E+00 0.346269E-02 queue fft : 0.593854E+00 0.169673E-01 queue fft (serial) : 0.139971E+00 0.399917E-02 queue fft (message passing): 0.441925E+00 0.126264E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:29:56 2012 <<< Line search: step= 1.00 grad=-1.6D-06 hess= 5.9D-07 energy= -34.390343 mode=downhill new step= 1.32 predicted energy= -34.390344 -------- Step 128 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.02126392 -0.03763334 4.48578098 2 O 8.0000 0.88602207 1.54478231 1.03740584 3 O 8.0000 1.80134211 -0.04507748 3.44647722 4 H 1.0000 0.89042574 1.53062348 1.98220270 5 H 1.0000 1.79062513 -0.03288862 2.50122391 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.482 beta= 89.528 gamma= 120.037 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:29:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.039 -0.071 8.478 > reciprocal: b1=< 1.247 0.000 -0.006 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.482 beta= 89.528 gamma= 120.037 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64309852 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:29:59 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034347E+02 -0.64159E-07 0.23589E-05 20 -0.3439034353E+02 -0.56724E-07 0.10589E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:29:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034353E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065702101E+01 ( -0.25821E+00/electron) hartree energy : 0.1088519113E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632812656E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374507025E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430794057E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159670258E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958810938E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2177038226E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093843261E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120442046E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5677477E-01 ( 1.545eV) occ=1.000 0.4486880E-01 ( 1.221eV) occ=1.000 0.4283348E-01 ( 1.166eV) occ=1.000 0.2356760E-02 ( 0.064eV) occ=1.000 -0.8854009E-01 ( -2.409eV) occ=1.000 -0.9062433E-01 ( -2.466eV) occ=1.000 -0.5317052E+00 ( -14.469eV) occ=1.000 -0.5332640E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613276E-01 ( 2.616eV) occ=1.000 0.6527665E-01 ( 1.776eV) occ=1.000 0.4556512E-01 ( 1.240eV) occ=1.000 0.2214946E-01 ( 0.603eV) occ=1.000 -0.6391886E-01 ( -1.739eV) occ=1.000 -0.1203169E+00 ( -3.274eV) occ=1.000 -0.5263047E+00 ( -14.322eV) occ=1.000 -0.5514161E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9465031E-01 ( 2.576eV) occ=1.000 0.6687115E-01 ( 1.820eV) occ=1.000 0.5140323E-01 ( 1.399eV) occ=1.000 0.1536558E-01 ( 0.418eV) occ=1.000 -0.6533070E-01 ( -1.778eV) occ=1.000 -0.1171485E+00 ( -3.188eV) occ=1.000 -0.5267677E+00 ( -14.334eV) occ=1.000 -0.5512277E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394707E-01 ( 2.556eV) occ=1.000 0.6711343E-01 ( 1.826eV) occ=1.000 0.5121720E-01 ( 1.394eV) occ=1.000 0.1770782E-01 ( 0.482eV) occ=1.000 -0.6739068E-01 ( -1.834eV) occ=1.000 -0.1171144E+00 ( -3.187eV) occ=1.000 -0.5268023E+00 ( -14.335eV) occ=1.000 -0.5510478E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056429E+00 ( 2.875eV) occ=1.000 0.1047603E+00 ( 2.851eV) occ=1.000 0.8308000E-01 ( 2.261eV) occ=1.000 0.8260903E-01 ( 2.248eV) occ=1.000 -0.3900287E-01 ( -1.061eV) occ=1.000 -0.1412941E+00 ( -3.845eV) occ=1.000 -0.5295514E+00 ( -14.410eV) occ=1.000 -0.5725258E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616718E-01 ( 2.617eV) occ=1.000 0.6530201E-01 ( 1.777eV) occ=1.000 0.4557749E-01 ( 1.240eV) occ=1.000 0.2207604E-01 ( 0.601eV) occ=1.000 -0.6380039E-01 ( -1.736eV) occ=1.000 -0.1203834E+00 ( -3.276eV) occ=1.000 -0.5262653E+00 ( -14.321eV) occ=1.000 -0.5514599E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9639059E-01 ( 2.623eV) occ=1.000 0.6542468E-01 ( 1.780eV) occ=1.000 0.4681832E-01 ( 1.274eV) occ=1.000 0.2058602E-01 ( 0.560eV) occ=1.000 -0.6289052E-01 ( -1.711eV) occ=1.000 -0.1208529E+00 ( -3.289eV) occ=1.000 -0.5252895E+00 ( -14.294eV) occ=1.000 -0.5524086E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9390081E-01 ( 2.555eV) occ=1.000 0.6709987E-01 ( 1.826eV) occ=1.000 0.5120550E-01 ( 1.393eV) occ=1.000 0.1781223E-01 ( 0.485eV) occ=1.000 -0.6741368E-01 ( -1.834eV) occ=1.000 -0.1171440E+00 ( -3.188eV) occ=1.000 -0.5268073E+00 ( -14.335eV) occ=1.000 -0.5510306E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677584E-01 ( 1.545eV) occ=1.000 0.4490260E-01 ( 1.222eV) occ=1.000 0.4279801E-01 ( 1.165eV) occ=1.000 0.2355768E-02 ( 0.064eV) occ=1.000 -0.8859404E-01 ( -2.411eV) occ=1.000 -0.9057441E-01 ( -2.465eV) occ=1.000 -0.5316980E+00 ( -14.468eV) occ=1.000 -0.5332714E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034353E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00002 -0.00001 -0.00019) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00002 -0.00004 ) 2 O ( 0.00016 -0.00022 0.00007 ) 3 O ( -0.00016 0.00025 -0.00007 ) 4 H ( 0.00002 0.00000 0.00047 ) 5 H ( 0.00009 0.00005 0.00034 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.723412E-03 |F|/nion = 0.144682E-03 max|Fatom|= 0.468847E-03 ( 0.024eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 -0.00001 0.00002 ) ( -0.00001 -0.00001 0.00002 ) ( 0.00003 0.00004 0.00003 ) =================================================== |S| = 0.70775E-04 pressure = 0.293E-05 au = 0.862E-03 Mbar = 0.862E-01 GPa = 0.850E+03 atm dE/da = 0.00000 dE/db = -0.00001 dE/dc = 0.00003 dE/dalpha = -0.00026 dE/dbeta = -0.00019 dE/dgamma = 0.00006 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258132E+01 main loop : 0.352374E+01 epilogue : 0.396519E+00 total : 0.650158E+01 cputime/step: 0.130509E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108534E+00 0.401979E-02 dot products : 0.650573E+00 0.240953E-01 geodesic : 0.721104E-01 0.267076E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143358E+00 0.530956E-02 local pseudopotentials : 0.151682E-02 0.561785E-04 non-local pseudopotentials : 0.713718E-01 0.264340E-02 hartree potentials : 0.210023E-02 0.777863E-04 ion-ion interaction : 0.191581E-01 0.709560E-03 structure factors : 0.264189E-02 0.978477E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.102023E+00 0.377862E-02 queue fft : 0.458524E+00 0.169824E-01 queue fft (serial) : 0.108174E+00 0.400646E-02 queue fft (message passing): 0.341230E+00 0.126382E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:02 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 128 -34.39034353 -1.0D-06 0.00397 0.00127 0.00017 0.00043 1469.0 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.032 -0.076 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.515 beta= 89.556 gamma= 120.029 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313278 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:05 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034059E+02 -0.86201E-06 0.43886E-04 20 -0.3439034279E+02 -0.92749E-07 0.90198E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:06 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034279E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066060113E+01 ( -0.25826E+00/electron) hartree energy : 0.1088574121E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632845203E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374417514E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430817405E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159721537E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959003414E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177148241E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093847887E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120287862E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5676681E-01 ( 1.545eV) occ=1.000 0.4488198E-01 ( 1.221eV) occ=1.000 0.4279504E-01 ( 1.165eV) occ=1.000 0.2346230E-02 ( 0.064eV) occ=1.000 -0.8855749E-01 ( -2.410eV) occ=1.000 -0.9065524E-01 ( -2.467eV) occ=1.000 -0.5317362E+00 ( -14.469eV) occ=1.000 -0.5333129E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9618370E-01 ( 2.617eV) occ=1.000 0.6528729E-01 ( 1.777eV) occ=1.000 0.4550930E-01 ( 1.238eV) occ=1.000 0.2205922E-01 ( 0.600eV) occ=1.000 -0.6392585E-01 ( -1.740eV) occ=1.000 -0.1203115E+00 ( -3.274eV) occ=1.000 -0.5263829E+00 ( -14.324eV) occ=1.000 -0.5514211E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9461485E-01 ( 2.575eV) occ=1.000 0.6683446E-01 ( 1.819eV) occ=1.000 0.5139436E-01 ( 1.399eV) occ=1.000 0.1535913E-01 ( 0.418eV) occ=1.000 -0.6536250E-01 ( -1.779eV) occ=1.000 -0.1171555E+00 ( -3.188eV) occ=1.000 -0.5268033E+00 ( -14.335eV) occ=1.000 -0.5512602E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9390210E-01 ( 2.555eV) occ=1.000 0.6707860E-01 ( 1.825eV) occ=1.000 0.5122291E-01 ( 1.394eV) occ=1.000 0.1770208E-01 ( 0.482eV) occ=1.000 -0.6743507E-01 ( -1.835eV) occ=1.000 -0.1170925E+00 ( -3.186eV) occ=1.000 -0.5268697E+00 ( -14.337eV) occ=1.000 -0.5510651E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056082E+00 ( 2.874eV) occ=1.000 0.1047521E+00 ( 2.850eV) occ=1.000 0.8307886E-01 ( 2.261eV) occ=1.000 0.8258433E-01 ( 2.247eV) occ=1.000 -0.3904266E-01 ( -1.062eV) occ=1.000 -0.1413080E+00 ( -3.845eV) occ=1.000 -0.5295829E+00 ( -14.411eV) occ=1.000 -0.5725593E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9610028E-01 ( 2.615eV) occ=1.000 0.6528522E-01 ( 1.777eV) occ=1.000 0.4559489E-01 ( 1.241eV) occ=1.000 0.2213770E-01 ( 0.602eV) occ=1.000 -0.6385192E-01 ( -1.738eV) occ=1.000 -0.1204279E+00 ( -3.277eV) occ=1.000 -0.5262655E+00 ( -14.321eV) occ=1.000 -0.5515331E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9635321E-01 ( 2.622eV) occ=1.000 0.6538948E-01 ( 1.779eV) occ=1.000 0.4679879E-01 ( 1.273eV) occ=1.000 0.2059326E-01 ( 0.560eV) occ=1.000 -0.6291791E-01 ( -1.712eV) occ=1.000 -0.1208668E+00 ( -3.289eV) occ=1.000 -0.5253223E+00 ( -14.295eV) occ=1.000 -0.5524434E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9392839E-01 ( 2.556eV) occ=1.000 0.6712998E-01 ( 1.827eV) occ=1.000 0.5117157E-01 ( 1.392eV) occ=1.000 0.1777606E-01 ( 0.484eV) occ=1.000 -0.6742112E-01 ( -1.835eV) occ=1.000 -0.1172102E+00 ( -3.189eV) occ=1.000 -0.5268144E+00 ( -14.335eV) occ=1.000 -0.5510948E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.184> orbital energies: 0.5675772E-01 ( 1.544eV) occ=1.000 0.4485159E-01 ( 1.220eV) occ=1.000 0.4282187E-01 ( 1.165eV) occ=1.000 0.2347476E-02 ( 0.064eV) occ=1.000 -0.8864779E-01 ( -2.412eV) occ=1.000 -0.9056265E-01 ( -2.464eV) occ=1.000 -0.5317727E+00 ( -14.470eV) occ=1.000 -0.5332772E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034279E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258979E+01 main loop : 0.117831E+01 epilogue : 0.387551E+00 total : 0.415565E+01 cputime/step: 0.302130E-01 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.144355E+00 0.370141E-02 dot products : 0.322168E+00 0.826072E-02 geodesic : 0.111214E+00 0.285164E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.200893E+00 0.515109E-02 local pseudopotentials : 0.122786E-03 0.314835E-05 non-local pseudopotentials : 0.639429E-01 0.163956E-02 hartree potentials : 0.301027E-02 0.771865E-04 ion-ion interaction : 0.362110E-02 0.928488E-04 structure factors : 0.263691E-02 0.676130E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.134795E+00 0.345628E-02 queue fft : 0.659286E+00 0.169048E-01 queue fft (serial) : 0.156040E+00 0.400104E-02 queue fft (message passing): 0.490279E+00 0.125713E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:07 2012 <<< Line search: step= 1.00 grad=-1.7D-06 hess= 2.4D-06 energy= -34.390343 mode=bracket new step= 0.35 predicted energy= -34.390344 -------- Step 129 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.01987098 -0.03853127 4.48568524 2 O 8.0000 0.88573554 1.54462209 1.03788090 3 O 8.0000 1.80045422 -0.04556321 3.44684319 4 H 1.0000 0.88980045 1.53022707 1.98250233 5 H 1.0000 1.78993026 -0.03334411 2.50149366 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.019 -0.039 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.494 beta= 89.538 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:07 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.037 -0.073 8.478 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.494 beta= 89.538 gamma= 120.034 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64311038 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:09 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034299E+02 -0.31664E-06 0.18689E-04 20 -0.3439034357E+02 -0.75262E-07 0.18528E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034357E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065815665E+01 ( -0.25823E+00/electron) hartree energy : 0.1088539408E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632824929E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374475865E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430802838E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159688878E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958882292E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177078817E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093844976E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120384022E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677294E-01 ( 1.545eV) occ=1.000 0.4487162E-01 ( 1.221eV) occ=1.000 0.4282446E-01 ( 1.165eV) occ=1.000 0.2354502E-02 ( 0.064eV) occ=1.000 -0.8854445E-01 ( -2.409eV) occ=1.000 -0.9063479E-01 ( -2.466eV) occ=1.000 -0.5317149E+00 ( -14.469eV) occ=1.000 -0.5332839E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9615167E-01 ( 2.616eV) occ=1.000 0.6528212E-01 ( 1.776eV) occ=1.000 0.4554717E-01 ( 1.239eV) occ=1.000 0.2211913E-01 ( 0.602eV) occ=1.000 -0.6392100E-01 ( -1.739eV) occ=1.000 -0.1203136E+00 ( -3.274eV) occ=1.000 -0.5263325E+00 ( -14.322eV) occ=1.000 -0.5514190E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463919E-01 ( 2.575eV) occ=1.000 0.6686025E-01 ( 1.819eV) occ=1.000 0.5140147E-01 ( 1.399eV) occ=1.000 0.1536405E-01 ( 0.418eV) occ=1.000 -0.6534072E-01 ( -1.778eV) occ=1.000 -0.1171499E+00 ( -3.188eV) occ=1.000 -0.5267805E+00 ( -14.335eV) occ=1.000 -0.5512403E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393235E-01 ( 2.556eV) occ=1.000 0.6710314E-01 ( 1.826eV) occ=1.000 0.5122052E-01 ( 1.394eV) occ=1.000 0.1770752E-01 ( 0.482eV) occ=1.000 -0.6740621E-01 ( -1.834eV) occ=1.000 -0.1171053E+00 ( -3.187eV) occ=1.000 -0.5268263E+00 ( -14.336eV) occ=1.000 -0.5510548E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056307E+00 ( 2.874eV) occ=1.000 0.1047596E+00 ( 2.851eV) occ=1.000 0.8308147E-01 ( 2.261eV) occ=1.000 0.8260263E-01 ( 2.248eV) occ=1.000 -0.3901607E-01 ( -1.062eV) occ=1.000 -0.1412980E+00 ( -3.845eV) occ=1.000 -0.5295628E+00 ( -14.410eV) occ=1.000 -0.5725386E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614492E-01 ( 2.616eV) occ=1.000 0.6529790E-01 ( 1.777eV) occ=1.000 0.4558337E-01 ( 1.240eV) occ=1.000 0.2210015E-01 ( 0.601eV) occ=1.000 -0.6381708E-01 ( -1.737eV) occ=1.000 -0.1203983E+00 ( -3.276eV) occ=1.000 -0.5262659E+00 ( -14.321eV) occ=1.000 -0.5514865E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637888E-01 ( 2.623eV) occ=1.000 0.6541429E-01 ( 1.780eV) occ=1.000 0.4681238E-01 ( 1.274eV) occ=1.000 0.2058990E-01 ( 0.560eV) occ=1.000 -0.6289926E-01 ( -1.712eV) occ=1.000 -0.1208567E+00 ( -3.289eV) occ=1.000 -0.5253013E+00 ( -14.294eV) occ=1.000 -0.5524219E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391147E-01 ( 2.555eV) occ=1.000 0.6711218E-01 ( 1.826eV) occ=1.000 0.5119477E-01 ( 1.393eV) occ=1.000 0.1780049E-01 ( 0.484eV) occ=1.000 -0.6741444E-01 ( -1.834eV) occ=1.000 -0.1171665E+00 ( -3.188eV) occ=1.000 -0.5268102E+00 ( -14.335eV) occ=1.000 -0.5510542E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677050E-01 ( 1.545eV) occ=1.000 0.4488379E-01 ( 1.221eV) occ=1.000 0.4280994E-01 ( 1.165eV) occ=1.000 0.2354281E-02 ( 0.064eV) occ=1.000 -0.8861208E-01 ( -2.411eV) occ=1.000 -0.9056899E-01 ( -2.465eV) occ=1.000 -0.5317229E+00 ( -14.469eV) occ=1.000 -0.5332763E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034357E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00001 -0.00009) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00003 0.00001 ) 2 O ( 0.00015 -0.00020 -0.00008 ) 3 O ( -0.00014 0.00025 0.00000 ) 4 H ( 0.00001 -0.00002 0.00055 ) 5 H ( 0.00005 0.00002 0.00038 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.773018E-03 |F|/nion = 0.154604E-03 max|Fatom|= 0.548527E-03 ( 0.028eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00000 -0.00002 ) ( -0.00001 -0.00001 0.00000 ) ( -0.00003 -0.00002 0.00002 ) =================================================== |S| = 0.47226E-04 pressure = 0.867E-05 au = 0.255E-02 Mbar = 0.255E+00 GPa = 0.252E+04 atm dE/da = 0.00002 dE/db = -0.00001 dE/dc = 0.00002 dE/dalpha = 0.00009 dE/dbeta = 0.00017 dE/dgamma = -0.00001 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258252E+01 main loop : 0.369940E+01 epilogue : 0.390084E+00 total : 0.667200E+01 cputime/step: 0.112103E+00 ( 33 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.130231E+00 0.394641E-02 dot products : 0.681970E+00 0.206657E-01 geodesic : 0.914941E-01 0.277255E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.173593E+00 0.526039E-02 local pseudopotentials : 0.150394E-02 0.455741E-04 non-local pseudopotentials : 0.801110E-01 0.242761E-02 hartree potentials : 0.258851E-02 0.784397E-04 ion-ion interaction : 0.191052E-01 0.578945E-03 structure factors : 0.295827E-02 0.896446E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.121143E+00 0.367101E-02 queue fft : 0.558153E+00 0.169137E-01 queue fft (serial) : 0.132829E+00 0.402513E-02 queue fft (message passing): 0.414308E+00 0.125548E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:13 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 129 -34.39034357 -4.0D-08 0.00465 0.00138 0.00007 0.00020 1479.9 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:13 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.036 -0.073 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.493 beta= 89.542 gamma= 120.034 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313389 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:16 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027109E+02 -0.18876E-04 0.11527E-02 20 -0.3439032282E+02 -0.66934E-06 0.25753E-05 30 -0.3439032432E+02 -0.99149E-07 0.52472E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:18 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439032432E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066148651E+01 ( -0.25827E+00/electron) hartree energy : 0.1088584706E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8633226170E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2374408106E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430998167E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159747682E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1959833723E+01 ( -0.24498E+00/electron) K.S. V_Hart energy : 0.2177169412E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093897862E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120772151E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5680054E-01 ( 1.546eV) occ=1.000 0.4513956E-01 ( 1.228eV) occ=1.000 0.4257829E-01 ( 1.159eV) occ=1.000 0.2375090E-02 ( 0.065eV) occ=1.000 -0.8855573E-01 ( -2.410eV) occ=1.000 -0.9068904E-01 ( -2.468eV) occ=1.000 -0.5317810E+00 ( -14.471eV) occ=1.000 -0.5334017E+00 ( -14.515eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9625600E-01 ( 2.619eV) occ=1.000 0.6531253E-01 ( 1.777eV) occ=1.000 0.4561047E-01 ( 1.241eV) occ=1.000 0.2199948E-01 ( 0.599eV) occ=1.000 -0.6396897E-01 ( -1.741eV) occ=1.000 -0.1203106E+00 ( -3.274eV) occ=1.000 -0.5263984E+00 ( -14.324eV) occ=1.000 -0.5515318E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9467423E-01 ( 2.576eV) occ=1.000 0.6686997E-01 ( 1.820eV) occ=1.000 0.5144038E-01 ( 1.400eV) occ=1.000 0.1539690E-01 ( 0.419eV) occ=1.000 -0.6546886E-01 ( -1.782eV) occ=1.000 -0.1171312E+00 ( -3.187eV) occ=1.000 -0.5268620E+00 ( -14.337eV) occ=1.000 -0.5513375E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9395274E-01 ( 2.557eV) occ=1.000 0.6710523E-01 ( 1.826eV) occ=1.000 0.5126175E-01 ( 1.395eV) occ=1.000 0.1776465E-01 ( 0.483eV) occ=1.000 -0.6752713E-01 ( -1.838eV) occ=1.000 -0.1171057E+00 ( -3.187eV) occ=1.000 -0.5269187E+00 ( -14.338eV) occ=1.000 -0.5511402E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056720E+00 ( 2.876eV) occ=1.000 0.1048420E+00 ( 2.853eV) occ=1.000 0.8309040E-01 ( 2.261eV) occ=1.000 0.8261475E-01 ( 2.248eV) occ=1.000 -0.3910547E-01 ( -1.064eV) occ=1.000 -0.1413243E+00 ( -3.846eV) occ=1.000 -0.5296297E+00 ( -14.412eV) occ=1.000 -0.5726386E+00 ( -15.582eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616143E-01 ( 2.617eV) occ=1.000 0.6529706E-01 ( 1.777eV) occ=1.000 0.4558585E-01 ( 1.240eV) occ=1.000 0.2219053E-01 ( 0.604eV) occ=1.000 -0.6389885E-01 ( -1.739eV) occ=1.000 -0.1204287E+00 ( -3.277eV) occ=1.000 -0.5263523E+00 ( -14.323eV) occ=1.000 -0.5515769E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9641293E-01 ( 2.624eV) occ=1.000 0.6542553E-01 ( 1.780eV) occ=1.000 0.4678227E-01 ( 1.273eV) occ=1.000 0.2065838E-01 ( 0.562eV) occ=1.000 -0.6291958E-01 ( -1.712eV) occ=1.000 -0.1209125E+00 ( -3.290eV) occ=1.000 -0.5253791E+00 ( -14.296eV) occ=1.000 -0.5525217E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9402249E-01 ( 2.559eV) occ=1.000 0.6713557E-01 ( 1.827eV) occ=1.000 0.5121192E-01 ( 1.394eV) occ=1.000 0.1765343E-01 ( 0.480eV) occ=1.000 -0.6730301E-01 ( -1.831eV) occ=1.000 -0.1172590E+00 ( -3.191eV) occ=1.000 -0.5268652E+00 ( -14.337eV) occ=1.000 -0.5511760E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5679295E-01 ( 1.545eV) occ=1.000 0.4512964E-01 ( 1.228eV) occ=1.000 0.4258446E-01 ( 1.159eV) occ=1.000 0.2375795E-02 ( 0.065eV) occ=1.000 -0.8869859E-01 ( -2.414eV) occ=1.000 -0.9054461E-01 ( -2.464eV) occ=1.000 -0.5318154E+00 ( -14.472eV) occ=1.000 -0.5333681E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439032432E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260216E+01 main loop : 0.182727E+01 epilogue : 0.392163E+00 total : 0.482160E+01 cputime/step: 0.304545E-01 ( 60 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.221978E+00 0.369964E-02 dot products : 0.428418E+00 0.714029E-02 geodesic : 0.183721E+00 0.306202E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.308538E+00 0.514230E-02 local pseudopotentials : 0.123024E-03 0.205040E-05 non-local pseudopotentials : 0.987766E-01 0.164628E-02 hartree potentials : 0.461102E-02 0.768503E-04 ion-ion interaction : 0.540519E-02 0.900865E-04 structure factors : 0.389432E-02 0.649054E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.205186E+00 0.341976E-02 queue fft : 0.101697E+01 0.169496E-01 queue fft (serial) : 0.241260E+00 0.402100E-02 queue fft (message passing): 0.755300E+00 0.125883E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:18 2012 <<< Line search: step= 1.00 grad=-7.7D-06 hess= 2.7D-05 energy= -34.390324 mode=bracket new step= 0.14 predicted energy= -34.390344 -------- Step 130 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.01987918 -0.03850749 4.48552460 2 O 8.0000 0.88578616 1.54461910 1.03889582 3 O 8.0000 1.80071811 -0.04526596 3.44766509 4 H 1.0000 0.88974040 1.53014415 1.98317274 5 H 1.0000 1.78999699 -0.03341068 2.50212158 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.019 -0.039 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.494 beta= 89.538 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:18 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.037 -0.073 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.494 beta= 89.538 gamma= 120.034 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64311374 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439030325E+02 -0.14251E-04 0.84727E-03 20 -0.3439034205E+02 -0.47273E-06 0.18805E-05 30 -0.3439034303E+02 -0.94386E-07 0.26860E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:23 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034303E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065862385E+01 ( -0.25823E+00/electron) hartree energy : 0.1088545618E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632882544E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374466789E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430830691E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159696542E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959020288E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2177091235E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093852597E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120439746E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677477E-01 ( 1.545eV) occ=1.000 0.4486717E-01 ( 1.221eV) occ=1.000 0.4283110E-01 ( 1.166eV) occ=1.000 0.2358850E-02 ( 0.064eV) occ=1.000 -0.8855084E-01 ( -2.410eV) occ=1.000 -0.9063856E-01 ( -2.466eV) occ=1.000 -0.5317324E+00 ( -14.469eV) occ=1.000 -0.5332900E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9616230E-01 ( 2.617eV) occ=1.000 0.6529004E-01 ( 1.777eV) occ=1.000 0.4555279E-01 ( 1.240eV) occ=1.000 0.2210426E-01 ( 0.601eV) occ=1.000 -0.6392765E-01 ( -1.740eV) occ=1.000 -0.1203137E+00 ( -3.274eV) occ=1.000 -0.5263413E+00 ( -14.323eV) occ=1.000 -0.5514331E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463926E-01 ( 2.575eV) occ=1.000 0.6686570E-01 ( 1.820eV) occ=1.000 0.5140427E-01 ( 1.399eV) occ=1.000 0.1537098E-01 ( 0.418eV) occ=1.000 -0.6535937E-01 ( -1.779eV) occ=1.000 -0.1171476E+00 ( -3.188eV) occ=1.000 -0.5267917E+00 ( -14.335eV) occ=1.000 -0.5512521E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393028E-01 ( 2.556eV) occ=1.000 0.6710805E-01 ( 1.826eV) occ=1.000 0.5122317E-01 ( 1.394eV) occ=1.000 0.1771775E-01 ( 0.482eV) occ=1.000 -0.6742334E-01 ( -1.835eV) occ=1.000 -0.1171060E+00 ( -3.187eV) occ=1.000 -0.5268390E+00 ( -14.336eV) occ=1.000 -0.5510650E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056297E+00 ( 2.874eV) occ=1.000 0.1047659E+00 ( 2.851eV) occ=1.000 0.8308868E-01 ( 2.261eV) occ=1.000 0.8260980E-01 ( 2.248eV) occ=1.000 -0.3902911E-01 ( -1.062eV) occ=1.000 -0.1413021E+00 ( -3.845eV) occ=1.000 -0.5295717E+00 ( -14.410eV) occ=1.000 -0.5725511E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614291E-01 ( 2.616eV) occ=1.000 0.6530177E-01 ( 1.777eV) occ=1.000 0.4557971E-01 ( 1.240eV) occ=1.000 0.2211625E-01 ( 0.602eV) occ=1.000 -0.6382942E-01 ( -1.737eV) occ=1.000 -0.1204028E+00 ( -3.276eV) occ=1.000 -0.5262777E+00 ( -14.321eV) occ=1.000 -0.5514974E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637925E-01 ( 2.623eV) occ=1.000 0.6541944E-01 ( 1.780eV) occ=1.000 0.4680466E-01 ( 1.274eV) occ=1.000 0.2060253E-01 ( 0.561eV) occ=1.000 -0.6290239E-01 ( -1.712eV) occ=1.000 -0.1208651E+00 ( -3.289eV) occ=1.000 -0.5253119E+00 ( -14.295eV) occ=1.000 -0.5524342E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9392248E-01 ( 2.556eV) occ=1.000 0.6711971E-01 ( 1.826eV) occ=1.000 0.5119402E-01 ( 1.393eV) occ=1.000 0.1778201E-01 ( 0.484eV) occ=1.000 -0.6739945E-01 ( -1.834eV) occ=1.000 -0.1171797E+00 ( -3.189eV) occ=1.000 -0.5268175E+00 ( -14.336eV) occ=1.000 -0.5510695E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677156E-01 ( 1.545eV) occ=1.000 0.4487565E-01 ( 1.221eV) occ=1.000 0.4282007E-01 ( 1.165eV) occ=1.000 0.2358779E-02 ( 0.064eV) occ=1.000 -0.8862807E-01 ( -2.412eV) occ=1.000 -0.9056266E-01 ( -2.464eV) occ=1.000 -0.5317443E+00 ( -14.470eV) occ=1.000 -0.5332785E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034303E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00002 -0.00024) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00003 0.00038 ) 2 O ( 0.00013 -0.00020 -0.00044 ) 3 O ( -0.00013 0.00025 -0.00024 ) 4 H ( 0.00001 -0.00004 0.00093 ) 5 H ( 0.00003 0.00001 0.00062 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.134082E-02 |F|/nion = 0.268163E-03 max|Fatom|= 0.934396E-03 ( 0.048eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00000 -0.00003 ) ( -0.00001 -0.00001 -0.00001 ) ( -0.00004 -0.00003 0.00000 ) =================================================== |S| = 0.67645E-04 pressure = 0.219E-05 au = 0.645E-03 Mbar = 0.645E-01 GPa = 0.637E+03 atm dE/da = 0.00003 dE/db = -0.00001 dE/dc = 0.00000 dE/dalpha = 0.00019 dE/dbeta = 0.00025 dE/dgamma = 0.00001 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258786E+01 main loop : 0.443513E+01 epilogue : 0.394640E+00 total : 0.741763E+01 cputime/step: 0.778093E-01 ( 57 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.219161E+00 0.384493E-02 dot products : 0.786334E+00 0.137953E-01 geodesic : 0.172698E+00 0.302979E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.296306E+00 0.519836E-02 local pseudopotentials : 0.151753E-02 0.266234E-04 non-local pseudopotentials : 0.119068E+00 0.208891E-02 hartree potentials : 0.441480E-02 0.774526E-04 ion-ion interaction : 0.208991E-01 0.366650E-03 structure factors : 0.510285E-02 0.895236E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.201596E+00 0.353677E-02 queue fft : 0.964516E+00 0.169213E-01 queue fft (serial) : 0.227967E+00 0.399942E-02 queue fft (message passing): 0.717741E+00 0.125919E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:26 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 130 -34.39034303 5.4D-07 0.00792 0.00245 0.00009 0.00023 1492.2 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:26 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.036 -0.072 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.478 alpha= 90.486 beta= 89.545 gamma= 120.032 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313270 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:28 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439032599E+02 -0.47616E-05 0.27319E-03 20 -0.3439033881E+02 -0.15576E-06 0.63657E-06 30 -0.3439033900E+02 -0.78230E-07 0.32573E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439033900E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065967235E+01 ( -0.25825E+00/electron) hartree energy : 0.1088562451E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8633005011E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374442968E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430888243E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159716933E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959280605E+01 ( -0.24491E+00/electron) K.S. V_Hart energy : 0.2177124903E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093868744E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120532116E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5678450E-01 ( 1.545eV) occ=1.000 0.4491586E-01 ( 1.222eV) occ=1.000 0.4279241E-01 ( 1.164eV) occ=1.000 0.2362532E-02 ( 0.064eV) occ=1.000 -0.8859474E-01 ( -2.411eV) occ=1.000 -0.9061397E-01 ( -2.466eV) occ=1.000 -0.5317679E+00 ( -14.470eV) occ=1.000 -0.5333134E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9620228E-01 ( 2.618eV) occ=1.000 0.6529767E-01 ( 1.777eV) occ=1.000 0.4559501E-01 ( 1.241eV) occ=1.000 0.2204424E-01 ( 0.600eV) occ=1.000 -0.6394592E-01 ( -1.740eV) occ=1.000 -0.1203073E+00 ( -3.274eV) occ=1.000 -0.5263578E+00 ( -14.323eV) occ=1.000 -0.5514744E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9462440E-01 ( 2.575eV) occ=1.000 0.6685892E-01 ( 1.819eV) occ=1.000 0.5142082E-01 ( 1.399eV) occ=1.000 0.1544832E-01 ( 0.420eV) occ=1.000 -0.6547849E-01 ( -1.782eV) occ=1.000 -0.1171082E+00 ( -3.187eV) occ=1.000 -0.5268259E+00 ( -14.336eV) occ=1.000 -0.5512729E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9395291E-01 ( 2.557eV) occ=1.000 0.6710650E-01 ( 1.826eV) occ=1.000 0.5123084E-01 ( 1.394eV) occ=1.000 0.1770510E-01 ( 0.482eV) occ=1.000 -0.6741462E-01 ( -1.834eV) occ=1.000 -0.1171259E+00 ( -3.187eV) occ=1.000 -0.5268642E+00 ( -14.337eV) occ=1.000 -0.5510964E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056114E+00 ( 2.874eV) occ=1.000 0.1048229E+00 ( 2.852eV) occ=1.000 0.8308434E-01 ( 2.261eV) occ=1.000 0.8261112E-01 ( 2.248eV) occ=1.000 -0.3905203E-01 ( -1.063eV) occ=1.000 -0.1413096E+00 ( -3.845eV) occ=1.000 -0.5295936E+00 ( -14.411eV) occ=1.000 -0.5725813E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616092E-01 ( 2.617eV) occ=1.000 0.6529932E-01 ( 1.777eV) occ=1.000 0.4560684E-01 ( 1.241eV) occ=1.000 0.2210529E-01 ( 0.602eV) occ=1.000 -0.6385756E-01 ( -1.738eV) occ=1.000 -0.1204011E+00 ( -3.276eV) occ=1.000 -0.5263025E+00 ( -14.322eV) occ=1.000 -0.5515293E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636884E-01 ( 2.622eV) occ=1.000 0.6540913E-01 ( 1.780eV) occ=1.000 0.4676448E-01 ( 1.273eV) occ=1.000 0.2068119E-01 ( 0.563eV) occ=1.000 -0.6290017E-01 ( -1.712eV) occ=1.000 -0.1208955E+00 ( -3.290eV) occ=1.000 -0.5253469E+00 ( -14.296eV) occ=1.000 -0.5524541E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9396935E-01 ( 2.557eV) occ=1.000 0.6712426E-01 ( 1.827eV) occ=1.000 0.5119798E-01 ( 1.393eV) occ=1.000 0.1771285E-01 ( 0.482eV) occ=1.000 -0.6733079E-01 ( -1.832eV) occ=1.000 -0.1172207E+00 ( -3.190eV) occ=1.000 -0.5268350E+00 ( -14.336eV) occ=1.000 -0.5511099E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5678034E-01 ( 1.545eV) occ=1.000 0.4491675E-01 ( 1.222eV) occ=1.000 0.4278862E-01 ( 1.164eV) occ=1.000 0.2362669E-02 ( 0.064eV) occ=1.000 -0.8868878E-01 ( -2.413eV) occ=1.000 -0.9052060E-01 ( -2.463eV) occ=1.000 -0.5317855E+00 ( -14.471eV) occ=1.000 -0.5332964E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439033900E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260215E+01 main loop : 0.154475E+01 epilogue : 0.399323E+00 total : 0.454622E+01 cputime/step: 0.302892E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.185826E+00 0.364365E-02 dot products : 0.370634E+00 0.726734E-02 geodesic : 0.145930E+00 0.286137E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.262237E+00 0.514190E-02 local pseudopotentials : 0.126839E-03 0.248703E-05 non-local pseudopotentials : 0.848603E-01 0.166393E-02 hartree potentials : 0.387335E-02 0.759480E-04 ion-ion interaction : 0.540376E-02 0.105956E-03 structure factors : 0.343680E-02 0.673882E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175480E+00 0.344079E-02 queue fft : 0.863440E+00 0.169302E-01 queue fft (serial) : 0.204040E+00 0.400078E-02 queue fft (message passing): 0.641916E+00 0.125866E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:30 2012 <<< Line search: step= 0.50 grad=-9.3D-06 hess= 3.5D-05 energy= -34.390339 mode=bracket new step= 0.13 predicted energy= -34.390344 -------- Step 131 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.01987118 -0.03832860 4.48550524 2 O 8.0000 0.88596839 1.54459043 1.03977262 3 O 8.0000 1.80081570 -0.04475769 3.44844834 4 H 1.0000 0.88973264 1.53016538 1.98387620 5 H 1.0000 1.79004695 -0.03333240 2.50280933 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.019 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.492 beta= 89.540 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:30 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.037 -0.073 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.492 beta= 89.540 gamma= 120.034 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64311882 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:33 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033582E+02 -0.25508E-05 0.14643E-03 20 -0.3439034254E+02 -0.81711E-07 0.33315E-06 30 -0.3439034260E+02 -0.60403E-07 0.66602E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:34 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034260E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065894976E+01 ( -0.25824E+00/electron) hartree energy : 0.1088549627E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632914549E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374460479E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430845998E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159701980E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959090219E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2177099253E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093856798E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120468127E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677642E-01 ( 1.545eV) occ=1.000 0.4486258E-01 ( 1.221eV) occ=1.000 0.4283771E-01 ( 1.166eV) occ=1.000 0.2360369E-02 ( 0.064eV) occ=1.000 -0.8856574E-01 ( -2.410eV) occ=1.000 -0.9062944E-01 ( -2.466eV) occ=1.000 -0.5317520E+00 ( -14.470eV) occ=1.000 -0.5332867E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617125E-01 ( 2.617eV) occ=1.000 0.6529341E-01 ( 1.777eV) occ=1.000 0.4556251E-01 ( 1.240eV) occ=1.000 0.2208900E-01 ( 0.601eV) occ=1.000 -0.6393286E-01 ( -1.740eV) occ=1.000 -0.1203123E+00 ( -3.274eV) occ=1.000 -0.5263466E+00 ( -14.323eV) occ=1.000 -0.5514438E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463314E-01 ( 2.575eV) occ=1.000 0.6686538E-01 ( 1.820eV) occ=1.000 0.5140747E-01 ( 1.399eV) occ=1.000 0.1539247E-01 ( 0.419eV) occ=1.000 -0.6539165E-01 ( -1.779eV) occ=1.000 -0.1171373E+00 ( -3.187eV) occ=1.000 -0.5268017E+00 ( -14.335eV) occ=1.000 -0.5512573E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9393419E-01 ( 2.556eV) occ=1.000 0.6710926E-01 ( 1.826eV) occ=1.000 0.5122409E-01 ( 1.394eV) occ=1.000 0.1771474E-01 ( 0.482eV) occ=1.000 -0.6742125E-01 ( -1.835eV) occ=1.000 -0.1171116E+00 ( -3.187eV) occ=1.000 -0.5268466E+00 ( -14.336eV) occ=1.000 -0.5510730E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056221E+00 ( 2.874eV) occ=1.000 0.1047787E+00 ( 2.851eV) occ=1.000 0.8308971E-01 ( 2.261eV) occ=1.000 0.8261212E-01 ( 2.248eV) occ=1.000 -0.3903578E-01 ( -1.062eV) occ=1.000 -0.1413044E+00 ( -3.845eV) occ=1.000 -0.5295782E+00 ( -14.411eV) occ=1.000 -0.5725591E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614580E-01 ( 2.616eV) occ=1.000 0.6530248E-01 ( 1.777eV) occ=1.000 0.4558543E-01 ( 1.240eV) occ=1.000 0.2211429E-01 ( 0.602eV) occ=1.000 -0.6383740E-01 ( -1.737eV) occ=1.000 -0.1204025E+00 ( -3.276eV) occ=1.000 -0.5262852E+00 ( -14.321eV) occ=1.000 -0.5515056E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637451E-01 ( 2.623eV) occ=1.000 0.6541797E-01 ( 1.780eV) occ=1.000 0.4679239E-01 ( 1.273eV) occ=1.000 0.2062465E-01 ( 0.561eV) occ=1.000 -0.6290214E-01 ( -1.712eV) occ=1.000 -0.1208734E+00 ( -3.289eV) occ=1.000 -0.5253221E+00 ( -14.295eV) occ=1.000 -0.5524392E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9393304E-01 ( 2.556eV) occ=1.000 0.6712250E-01 ( 1.827eV) occ=1.000 0.5119348E-01 ( 1.393eV) occ=1.000 0.1776438E-01 ( 0.483eV) occ=1.000 -0.6738161E-01 ( -1.834eV) occ=1.000 -0.1171908E+00 ( -3.189eV) occ=1.000 -0.5268231E+00 ( -14.336eV) occ=1.000 -0.5510799E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677293E-01 ( 1.545eV) occ=1.000 0.4486933E-01 ( 1.221eV) occ=1.000 0.4282833E-01 ( 1.165eV) occ=1.000 0.2360355E-02 ( 0.064eV) occ=1.000 -0.8864720E-01 ( -2.412eV) occ=1.000 -0.9054912E-01 ( -2.464eV) occ=1.000 -0.5317656E+00 ( -14.470eV) occ=1.000 -0.5332736E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034260E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00025) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 -0.00002 0.00059 ) 2 O ( 0.00015 -0.00021 -0.00065 ) 3 O ( -0.00017 0.00024 -0.00035 ) 4 H ( 0.00001 -0.00005 0.00106 ) 5 H ( 0.00003 0.00001 0.00068 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.162728E-02 |F|/nion = 0.325457E-03 max|Fatom|= 0.106277E-02 ( 0.055eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 -0.00001 -0.00002 ) ( -0.00002 -0.00001 -0.00001 ) ( -0.00004 -0.00004 -0.00002 ) =================================================== |S| = 0.70278E-04 pressure = -.133E-05 au = -.390E-03 Mbar = -.390E-01 GPa = -.385E+03 atm dE/da = 0.00003 dE/db = -0.00001 dE/dc = -0.00002 dE/dalpha = 0.00022 dE/dbeta = 0.00022 dE/dgamma = 0.00003 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259124E+01 main loop : 0.428256E+01 epilogue : 0.385719E+00 total : 0.725952E+01 cputime/step: 0.873992E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.189848E+00 0.387445E-02 dot products : 0.736264E+00 0.150258E-01 geodesic : 0.137475E+00 0.280562E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.255908E+00 0.522262E-02 local pseudopotentials : 0.151682E-02 0.309555E-04 non-local pseudopotentials : 0.106542E+00 0.217432E-02 hartree potentials : 0.376964E-02 0.769313E-04 ion-ion interaction : 0.209012E-01 0.426555E-03 structure factors : 0.393960E-02 0.804000E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.176468E+00 0.360138E-02 queue fft : 0.832706E+00 0.169940E-01 queue fft (serial) : 0.196209E+00 0.400426E-02 queue fft (message passing): 0.619749E+00 0.126479E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:37 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 131 -34.39034260 4.2D-07 0.00900 0.00298 0.00009 0.00020 1504.0 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.036 -0.072 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.478 alpha= 90.486 beta= 89.546 gamma= 120.031 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64313192 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:40 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034030E+02 -0.67034E-06 0.38227E-04 20 -0.3439034185E+02 -0.85028E-07 0.73763E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:41 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034185E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065960091E+01 ( -0.25825E+00/electron) hartree energy : 0.1088561157E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632929022E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374442853E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430851977E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159712487E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959111077E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2177122315E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093858737E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120430283E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677673E-01 ( 1.545eV) occ=1.000 0.4486148E-01 ( 1.221eV) occ=1.000 0.4283719E-01 ( 1.166eV) occ=1.000 0.2355987E-02 ( 0.064eV) occ=1.000 -0.8859760E-01 ( -2.411eV) occ=1.000 -0.9060511E-01 ( -2.466eV) occ=1.000 -0.5317705E+00 ( -14.470eV) occ=1.000 -0.5332856E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9618190E-01 ( 2.617eV) occ=1.000 0.6529062E-01 ( 1.777eV) occ=1.000 0.4557813E-01 ( 1.240eV) occ=1.000 0.2206154E-01 ( 0.600eV) occ=1.000 -0.6393788E-01 ( -1.740eV) occ=1.000 -0.1203115E+00 ( -3.274eV) occ=1.000 -0.5263515E+00 ( -14.323eV) occ=1.000 -0.5514564E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9461281E-01 ( 2.575eV) occ=1.000 0.6685085E-01 ( 1.819eV) occ=1.000 0.5140999E-01 ( 1.399eV) occ=1.000 0.1543907E-01 ( 0.420eV) occ=1.000 -0.6545430E-01 ( -1.781eV) occ=1.000 -0.1171165E+00 ( -3.187eV) occ=1.000 -0.5268146E+00 ( -14.335eV) occ=1.000 -0.5512580E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9394439E-01 ( 2.556eV) occ=1.000 0.6710250E-01 ( 1.826eV) occ=1.000 0.5122143E-01 ( 1.394eV) occ=1.000 0.1769266E-01 ( 0.481eV) occ=1.000 -0.6739803E-01 ( -1.834eV) occ=1.000 -0.1171259E+00 ( -3.187eV) occ=1.000 -0.5268539E+00 ( -14.337eV) occ=1.000 -0.5510829E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056001E+00 ( 2.874eV) occ=1.000 0.1048026E+00 ( 2.852eV) occ=1.000 0.8308031E-01 ( 2.261eV) occ=1.000 0.8260371E-01 ( 2.248eV) occ=1.000 -0.3903968E-01 ( -1.062eV) occ=1.000 -0.1413068E+00 ( -3.845eV) occ=1.000 -0.5295856E+00 ( -14.411eV) occ=1.000 -0.5725655E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615203E-01 ( 2.616eV) occ=1.000 0.6529682E-01 ( 1.777eV) occ=1.000 0.4560444E-01 ( 1.241eV) occ=1.000 0.2208988E-01 ( 0.601eV) occ=1.000 -0.6384639E-01 ( -1.737eV) occ=1.000 -0.1204002E+00 ( -3.276eV) occ=1.000 -0.5262897E+00 ( -14.321eV) occ=1.000 -0.5515178E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9635782E-01 ( 2.622eV) occ=1.000 0.6540047E-01 ( 1.780eV) occ=1.000 0.4676799E-01 ( 1.273eV) occ=1.000 0.2066385E-01 ( 0.562eV) occ=1.000 -0.6290175E-01 ( -1.712eV) occ=1.000 -0.1208843E+00 ( -3.289eV) occ=1.000 -0.5253383E+00 ( -14.295eV) occ=1.000 -0.5524371E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9394714E-01 ( 2.556eV) occ=1.000 0.6711890E-01 ( 1.826eV) occ=1.000 0.5119152E-01 ( 1.393eV) occ=1.000 0.1773670E-01 ( 0.483eV) occ=1.000 -0.6735644E-01 ( -1.833eV) occ=1.000 -0.1172062E+00 ( -3.189eV) occ=1.000 -0.5268292E+00 ( -14.336eV) occ=1.000 -0.5510915E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677310E-01 ( 1.545eV) occ=1.000 0.4486403E-01 ( 1.221eV) occ=1.000 0.4283194E-01 ( 1.166eV) occ=1.000 0.2356049E-02 ( 0.064eV) occ=1.000 -0.8867797E-01 ( -2.413eV) occ=1.000 -0.9052579E-01 ( -2.463eV) occ=1.000 -0.5317849E+00 ( -14.471eV) occ=1.000 -0.5332716E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034185E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260346E+01 main loop : 0.112071E+01 epilogue : 0.386954E+00 total : 0.411113E+01 cputime/step: 0.302895E-01 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.137352E+00 0.371221E-02 dot products : 0.323335E+00 0.873878E-02 geodesic : 0.104658E+00 0.282860E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.190444E+00 0.514712E-02 local pseudopotentials : 0.122070E-03 0.329920E-05 non-local pseudopotentials : 0.608046E-01 0.164337E-02 hartree potentials : 0.286841E-02 0.775247E-04 ion-ion interaction : 0.361085E-02 0.975905E-04 structure factors : 0.255870E-02 0.691541E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.128607E+00 0.347585E-02 queue fft : 0.627902E+00 0.169703E-01 queue fft (serial) : 0.148809E+00 0.402187E-02 queue fft (message passing): 0.466845E+00 0.126174E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:42 2012 <<< Line search: step= 0.25 grad=-8.3D-06 hess= 4.5D-05 energy= -34.390342 mode=bracket new step= 0.09 predicted energy= -34.390343 -------- Step 132 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.01978441 -0.03816292 4.48554591 2 O 8.0000 0.88610569 1.54456672 1.04018295 3 O 8.0000 1.80074263 -0.04438078 3.44885487 4 H 1.0000 0.88972590 1.53022905 1.98425953 5 H 1.0000 1.79003425 -0.03319821 2.50319969 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.019 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.490 beta= 89.542 gamma= 120.033 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.036 -0.072 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.490 beta= 89.542 gamma= 120.033 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64312362 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034198E+02 -0.23623E-06 0.15323E-04 20 -0.3439034236E+02 -0.88350E-07 0.14267E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034236E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065916329E+01 ( -0.25824E+00/electron) hartree energy : 0.1088554136E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632920287E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374454007E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430848291E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159705865E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959098325E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2177108271E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093857568E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120452457E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5677668E-01 ( 1.545eV) occ=1.000 0.4486094E-01 ( 1.221eV) occ=1.000 0.4283913E-01 ( 1.166eV) occ=1.000 0.2358984E-02 ( 0.064eV) occ=1.000 -0.8857807E-01 ( -2.410eV) occ=1.000 -0.9061967E-01 ( -2.466eV) occ=1.000 -0.5317617E+00 ( -14.470eV) occ=1.000 -0.5332831E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617525E-01 ( 2.617eV) occ=1.000 0.6529261E-01 ( 1.777eV) occ=1.000 0.4556847E-01 ( 1.240eV) occ=1.000 0.2207917E-01 ( 0.601eV) occ=1.000 -0.6393462E-01 ( -1.740eV) occ=1.000 -0.1203118E+00 ( -3.274eV) occ=1.000 -0.5263484E+00 ( -14.323eV) occ=1.000 -0.5514481E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9462587E-01 ( 2.575eV) occ=1.000 0.6686048E-01 ( 1.819eV) occ=1.000 0.5140831E-01 ( 1.399eV) occ=1.000 0.1540996E-01 ( 0.419eV) occ=1.000 -0.6541479E-01 ( -1.780eV) occ=1.000 -0.1171295E+00 ( -3.187eV) occ=1.000 -0.5268065E+00 ( -14.335eV) occ=1.000 -0.5512572E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393803E-01 ( 2.556eV) occ=1.000 0.6710708E-01 ( 1.826eV) occ=1.000 0.5122329E-01 ( 1.394eV) occ=1.000 0.1770680E-01 ( 0.482eV) occ=1.000 -0.6741257E-01 ( -1.834eV) occ=1.000 -0.1171167E+00 ( -3.187eV) occ=1.000 -0.5268493E+00 ( -14.336eV) occ=1.000 -0.5510763E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056142E+00 ( 2.874eV) occ=1.000 0.1047875E+00 ( 2.851eV) occ=1.000 0.8308651E-01 ( 2.261eV) occ=1.000 0.8260954E-01 ( 2.248eV) occ=1.000 -0.3903715E-01 ( -1.062eV) occ=1.000 -0.1413052E+00 ( -3.845eV) occ=1.000 -0.5295808E+00 ( -14.411eV) occ=1.000 -0.5725612E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614819E-01 ( 2.616eV) occ=1.000 0.6530069E-01 ( 1.777eV) occ=1.000 0.4559270E-01 ( 1.241eV) occ=1.000 0.2210544E-01 ( 0.602eV) occ=1.000 -0.6384062E-01 ( -1.737eV) occ=1.000 -0.1204015E+00 ( -3.276eV) occ=1.000 -0.5262869E+00 ( -14.321eV) occ=1.000 -0.5515098E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9636860E-01 ( 2.622eV) occ=1.000 0.6541196E-01 ( 1.780eV) occ=1.000 0.4678323E-01 ( 1.273eV) occ=1.000 0.2063946E-01 ( 0.562eV) occ=1.000 -0.6290192E-01 ( -1.712eV) occ=1.000 -0.1208774E+00 ( -3.289eV) occ=1.000 -0.5253281E+00 ( -14.295eV) occ=1.000 -0.5524381E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9393831E-01 ( 2.556eV) occ=1.000 0.6712143E-01 ( 1.826eV) occ=1.000 0.5119298E-01 ( 1.393eV) occ=1.000 0.1775441E-01 ( 0.483eV) occ=1.000 -0.6737216E-01 ( -1.833eV) occ=1.000 -0.1171964E+00 ( -3.189eV) occ=1.000 -0.5268254E+00 ( -14.336eV) occ=1.000 -0.5510839E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677314E-01 ( 1.545eV) occ=1.000 0.4486610E-01 ( 1.221eV) occ=1.000 0.4283132E-01 ( 1.166eV) occ=1.000 0.2358997E-02 ( 0.064eV) occ=1.000 -0.8865920E-01 ( -2.413eV) occ=1.000 -0.9053965E-01 ( -2.464eV) occ=1.000 -0.5317756E+00 ( -14.470eV) occ=1.000 -0.5332696E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034236E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00015) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 -0.00001 0.00062 ) 2 O ( 0.00014 -0.00019 -0.00067 ) 3 O ( -0.00017 0.00021 -0.00035 ) 4 H ( 0.00000 -0.00005 0.00100 ) 5 H ( 0.00002 0.00000 0.00061 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.157232E-02 |F|/nion = 0.314464E-03 max|Fatom|= 0.100385E-02 ( 0.052eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00003 0.00000 -0.00002 ) ( -0.00001 -0.00001 -0.00001 ) ( -0.00004 -0.00004 -0.00002 ) =================================================== |S| = 0.68816E-04 pressure = -.251E-06 au = -.739E-04 Mbar = -.739E-02 GPa = -.729E+02 atm dE/da = 0.00003 dE/db = -0.00001 dE/dc = -0.00002 dE/dalpha = 0.00021 dE/dbeta = 0.00022 dE/dgamma = -0.00001 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.263612E+01 main loop : 0.364600E+01 epilogue : 0.391701E+00 total : 0.667382E+01 cputime/step: 0.117613E+00 ( 31 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.123174E+00 0.397334E-02 dot products : 0.678637E+00 0.218915E-01 geodesic : 0.850608E-01 0.274390E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.163587E+00 0.527699E-02 local pseudopotentials : 0.148106E-02 0.477760E-04 non-local pseudopotentials : 0.764744E-01 0.246692E-02 hartree potentials : 0.243354E-02 0.785012E-04 ion-ion interaction : 0.191052E-01 0.616297E-03 structure factors : 0.286815E-02 0.925209E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.114897E+00 0.370636E-02 queue fft : 0.525935E+00 0.169656E-01 queue fft (serial) : 0.124078E+00 0.400251E-02 queue fft (message passing): 0.391185E+00 0.126189E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:48 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 132 -34.39034236 2.4D-07 0.00850 0.00289 0.00005 0.00009 1514.8 ok ok Restricting overall step due to uphill motion. alpha= 0.15 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:48 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.037 -0.072 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.486 beta= 89.541 gamma= 120.034 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64311941 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:51 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034256E+02 -0.24180E-07 0.22383E-05 20 -0.3439034257E+02 -0.16021E-07 0.25865E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:52 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034257E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065820054E+01 ( -0.25823E+00/electron) hartree energy : 0.1088541175E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632929868E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374476865E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430850341E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159694756E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959083352E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2177082350E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093858776E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120511254E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5678185E-01 ( 1.545eV) occ=1.000 0.4485768E-01 ( 1.221eV) occ=1.000 0.4285305E-01 ( 1.166eV) occ=1.000 0.2363202E-02 ( 0.064eV) occ=1.000 -0.8858314E-01 ( -2.410eV) occ=1.000 -0.9060297E-01 ( -2.465eV) occ=1.000 -0.5317590E+00 ( -14.470eV) occ=1.000 -0.5332714E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617890E-01 ( 2.617eV) occ=1.000 0.6529538E-01 ( 1.777eV) occ=1.000 0.4558210E-01 ( 1.240eV) occ=1.000 0.2208335E-01 ( 0.601eV) occ=1.000 -0.6393007E-01 ( -1.740eV) occ=1.000 -0.1203069E+00 ( -3.274eV) occ=1.000 -0.5263372E+00 ( -14.322eV) occ=1.000 -0.5514450E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9463000E-01 ( 2.575eV) occ=1.000 0.6686982E-01 ( 1.820eV) occ=1.000 0.5141474E-01 ( 1.399eV) occ=1.000 0.1543009E-01 ( 0.420eV) occ=1.000 -0.6542963E-01 ( -1.780eV) occ=1.000 -0.1171171E+00 ( -3.187eV) occ=1.000 -0.5268023E+00 ( -14.335eV) occ=1.000 -0.5512494E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394963E-01 ( 2.557eV) occ=1.000 0.6711233E-01 ( 1.826eV) occ=1.000 0.5122599E-01 ( 1.394eV) occ=1.000 0.1770388E-01 ( 0.482eV) occ=1.000 -0.6739243E-01 ( -1.834eV) occ=1.000 -0.1171200E+00 ( -3.187eV) occ=1.000 -0.5268388E+00 ( -14.336eV) occ=1.000 -0.5510720E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056167E+00 ( 2.874eV) occ=1.000 0.1048013E+00 ( 2.852eV) occ=1.000 0.8308887E-01 ( 2.261eV) occ=1.000 0.8261811E-01 ( 2.248eV) occ=1.000 -0.3902848E-01 ( -1.062eV) occ=1.000 -0.1413012E+00 ( -3.845eV) occ=1.000 -0.5295746E+00 ( -14.411eV) occ=1.000 -0.5725558E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616051E-01 ( 2.617eV) occ=1.000 0.6530461E-01 ( 1.777eV) occ=1.000 0.4560294E-01 ( 1.241eV) occ=1.000 0.2209590E-01 ( 0.601eV) occ=1.000 -0.6383452E-01 ( -1.737eV) occ=1.000 -0.1203909E+00 ( -3.276eV) occ=1.000 -0.5262816E+00 ( -14.321eV) occ=1.000 -0.5515012E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637406E-01 ( 2.622eV) occ=1.000 0.6542018E-01 ( 1.780eV) occ=1.000 0.4678103E-01 ( 1.273eV) occ=1.000 0.2065699E-01 ( 0.562eV) occ=1.000 -0.6289313E-01 ( -1.711eV) occ=1.000 -0.1208783E+00 ( -3.289eV) occ=1.000 -0.5253238E+00 ( -14.295eV) occ=1.000 -0.5524304E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9394464E-01 ( 2.556eV) occ=1.000 0.6712277E-01 ( 1.827eV) occ=1.000 0.5119961E-01 ( 1.393eV) occ=1.000 0.1775451E-01 ( 0.483eV) occ=1.000 -0.6735834E-01 ( -1.833eV) occ=1.000 -0.1171912E+00 ( -3.189eV) occ=1.000 -0.5268198E+00 ( -14.336eV) occ=1.000 -0.5510761E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677909E-01 ( 1.545eV) occ=1.000 0.4486631E-01 ( 1.221eV) occ=1.000 0.4284191E-01 ( 1.166eV) occ=1.000 0.2363064E-02 ( 0.064eV) occ=1.000 -0.8865894E-01 ( -2.413eV) occ=1.000 -0.9052876E-01 ( -2.463eV) occ=1.000 -0.5317694E+00 ( -14.470eV) occ=1.000 -0.5332614E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034257E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258086E+01 main loop : 0.819885E+00 epilogue : 0.392185E+00 total : 0.379293E+01 cputime/step: 0.303661E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.988880E-01 0.366252E-02 dot products : 0.285888E+00 0.105884E-01 geodesic : 0.773277E-01 0.286399E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138862E+00 0.514303E-02 local pseudopotentials : 0.123024E-03 0.455644E-05 non-local pseudopotentials : 0.456841E-01 0.169200E-02 hartree potentials : 0.206447E-02 0.764617E-04 ion-ion interaction : 0.360107E-02 0.133373E-03 structure factors : 0.200057E-02 0.740950E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.951947E-01 0.352573E-02 queue fft : 0.457076E+00 0.169287E-01 queue fft (serial) : 0.108098E+00 0.400362E-02 queue fft (message passing): 0.339729E+00 0.125826E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:52 2012 <<< Line search: step= 0.15 grad=-4.1D-06 hess= 1.8D-05 energy= -34.390343 mode=downhill new step= 0.11 predicted energy= -34.390343 -------- Step 133 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.01999008 -0.03793333 4.48559602 2 O 8.0000 0.88624713 1.54454597 1.04036064 3 O 8.0000 1.80081933 -0.04411539 3.44905154 4 H 1.0000 0.88982998 1.53030632 1.98446245 5 H 1.0000 1.79013631 -0.03308999 2.50340529 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.019 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.487 beta= 89.542 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:52 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.037 -0.072 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.478 alpha= 90.487 beta= 89.542 gamma= 120.034 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64312041 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:30:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034260E+02 -0.67737E-09 0.12957E-06 20 -0.3439034260E+02 -0.50291E-09 0.71841E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:30:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034260E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065844704E+01 ( -0.25823E+00/electron) hartree energy : 0.1088544083E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632927232E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374471421E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430849807E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159697260E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1959087172E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2177088166E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093858438E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120498060E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5678052E-01 ( 1.545eV) occ=1.000 0.4485826E-01 ( 1.221eV) occ=1.000 0.4284969E-01 ( 1.166eV) occ=1.000 0.2362116E-02 ( 0.064eV) occ=1.000 -0.8858197E-01 ( -2.410eV) occ=1.000 -0.9060719E-01 ( -2.466eV) occ=1.000 -0.5317597E+00 ( -14.470eV) occ=1.000 -0.5332743E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617794E-01 ( 2.617eV) occ=1.000 0.6529463E-01 ( 1.777eV) occ=1.000 0.4557872E-01 ( 1.240eV) occ=1.000 0.2208225E-01 ( 0.601eV) occ=1.000 -0.6393131E-01 ( -1.740eV) occ=1.000 -0.1203082E+00 ( -3.274eV) occ=1.000 -0.5263400E+00 ( -14.323eV) occ=1.000 -0.5514458E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9462887E-01 ( 2.575eV) occ=1.000 0.6686745E-01 ( 1.820eV) occ=1.000 0.5141316E-01 ( 1.399eV) occ=1.000 0.1542521E-01 ( 0.420eV) occ=1.000 -0.6542612E-01 ( -1.780eV) occ=1.000 -0.1171202E+00 ( -3.187eV) occ=1.000 -0.5268034E+00 ( -14.335eV) occ=1.000 -0.5512514E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9394676E-01 ( 2.556eV) occ=1.000 0.6711099E-01 ( 1.826eV) occ=1.000 0.5122520E-01 ( 1.394eV) occ=1.000 0.1770448E-01 ( 0.482eV) occ=1.000 -0.6739747E-01 ( -1.834eV) occ=1.000 -0.1171193E+00 ( -3.187eV) occ=1.000 -0.5268414E+00 ( -14.336eV) occ=1.000 -0.5510731E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056159E+00 ( 2.874eV) occ=1.000 0.1047979E+00 ( 2.852eV) occ=1.000 0.8308824E-01 ( 2.261eV) occ=1.000 0.8261591E-01 ( 2.248eV) occ=1.000 -0.3903070E-01 ( -1.062eV) occ=1.000 -0.1413023E+00 ( -3.845eV) occ=1.000 -0.5295762E+00 ( -14.411eV) occ=1.000 -0.5725572E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615746E-01 ( 2.617eV) occ=1.000 0.6530359E-01 ( 1.777eV) occ=1.000 0.4560030E-01 ( 1.241eV) occ=1.000 0.2209809E-01 ( 0.601eV) occ=1.000 -0.6383609E-01 ( -1.737eV) occ=1.000 -0.1203936E+00 ( -3.276eV) occ=1.000 -0.5262829E+00 ( -14.321eV) occ=1.000 -0.5515033E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9637263E-01 ( 2.622eV) occ=1.000 0.6541808E-01 ( 1.780eV) occ=1.000 0.4678154E-01 ( 1.273eV) occ=1.000 0.2065270E-01 ( 0.562eV) occ=1.000 -0.6289537E-01 ( -1.711eV) occ=1.000 -0.1208782E+00 ( -3.289eV) occ=1.000 -0.5253249E+00 ( -14.295eV) occ=1.000 -0.5524323E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9394304E-01 ( 2.556eV) occ=1.000 0.6712236E-01 ( 1.827eV) occ=1.000 0.5119786E-01 ( 1.393eV) occ=1.000 0.1775439E-01 ( 0.483eV) occ=1.000 -0.6736178E-01 ( -1.833eV) occ=1.000 -0.1171926E+00 ( -3.189eV) occ=1.000 -0.5268212E+00 ( -14.336eV) occ=1.000 -0.5510780E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677757E-01 ( 1.545eV) occ=1.000 0.4486613E-01 ( 1.221eV) occ=1.000 0.4283929E-01 ( 1.166eV) occ=1.000 0.2362012E-02 ( 0.064eV) occ=1.000 -0.8865911E-01 ( -2.413eV) occ=1.000 -0.9053153E-01 ( -2.464eV) occ=1.000 -0.5317710E+00 ( -14.470eV) occ=1.000 -0.5332634E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034260E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00023) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00000 0.00071 ) 2 O ( 0.00011 -0.00018 -0.00073 ) 3 O ( -0.00016 0.00017 -0.00043 ) 4 H ( 0.00002 -0.00004 0.00101 ) 5 H ( 0.00003 0.00002 0.00063 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.165461E-02 |F|/nion = 0.330922E-03 max|Fatom|= 0.101063E-02 ( 0.052eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 -0.00001 -0.00002 ) ( -0.00002 -0.00001 -0.00001 ) ( -0.00003 -0.00003 -0.00002 ) =================================================== |S| = 0.56550E-04 pressure = -.464E-05 au = -.136E-02 Mbar = -.136E+00 GPa = -.135E+04 atm dE/da = 0.00002 dE/db = -0.00001 dE/dc = -0.00002 dE/dalpha = 0.00017 dE/dbeta = 0.00015 dE/dgamma = 0.00006 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258965E+01 main loop : 0.359883E+01 epilogue : 0.400280E+00 total : 0.658875E+01 cputime/step: 0.138416E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.106145E+00 0.408252E-02 dot products : 0.657996E+00 0.253075E-01 geodesic : 0.703890E-01 0.270727E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138204E+00 0.531554E-02 local pseudopotentials : 0.151777E-02 0.583759E-04 non-local pseudopotentials : 0.690870E-01 0.265719E-02 hartree potentials : 0.204945E-02 0.788249E-04 ion-ion interaction : 0.191026E-01 0.734714E-03 structure factors : 0.259063E-02 0.996396E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.979294E-01 0.376652E-02 queue fft : 0.440841E+00 0.169554E-01 queue fft (serial) : 0.104053E+00 0.400203E-02 queue fft (message passing): 0.328069E+00 0.126180E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:30:59 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 133 -34.39034260 -2.4D-07 0.00856 0.00304 0.00003 0.00005 1525.3 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:30:59 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.910 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.032 -0.071 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.479 beta= 89.576 gamma= 120.012 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64320440 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:01 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439033673E+02 -0.23084E-05 0.14344E-03 20 -0.3439034333E+02 -0.10240E-06 0.38348E-06 30 -0.3439034340E+02 -0.77350E-07 0.83780E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:03 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034340E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066389469E+01 ( -0.25830E+00/electron) hartree energy : 0.1088631573E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632741119E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374324034E+02 ( -0.47486E+01/ion) K.S. kinetic energy : 0.2430765060E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159766270E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958728044E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177263147E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093834326E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119854233E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674999E-01 ( 1.544eV) occ=1.000 0.4477696E-01 ( 1.218eV) occ=1.000 0.4286944E-01 ( 1.167eV) occ=1.000 0.2307360E-02 ( 0.063eV) occ=1.000 -0.8872233E-01 ( -2.414eV) occ=1.000 -0.9051656E-01 ( -2.463eV) occ=1.000 -0.5317691E+00 ( -14.470eV) occ=1.000 -0.5333137E+00 ( -14.512eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9617527E-01 ( 2.617eV) occ=1.000 0.6524943E-01 ( 1.776eV) occ=1.000 0.4556859E-01 ( 1.240eV) occ=1.000 0.2197551E-01 ( 0.598eV) occ=1.000 -0.6393794E-01 ( -1.740eV) occ=1.000 -0.1203289E+00 ( -3.274eV) occ=1.000 -0.5263740E+00 ( -14.323eV) occ=1.000 -0.5514649E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9448307E-01 ( 2.571eV) occ=1.000 0.6673344E-01 ( 1.816eV) occ=1.000 0.5138598E-01 ( 1.398eV) occ=1.000 0.1557659E-01 ( 0.424eV) occ=1.000 -0.6563016E-01 ( -1.786eV) occ=1.000 -0.1170660E+00 ( -3.186eV) occ=1.000 -0.5268413E+00 ( -14.336eV) occ=1.000 -0.5512332E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9395106E-01 ( 2.557eV) occ=1.000 0.6704440E-01 ( 1.824eV) occ=1.000 0.5118258E-01 ( 1.393eV) occ=1.000 0.1755707E-01 ( 0.478eV) occ=1.000 -0.6727767E-01 ( -1.831eV) occ=1.000 -0.1171840E+00 ( -3.189eV) occ=1.000 -0.5268673E+00 ( -14.337eV) occ=1.000 -0.5510999E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054665E+00 ( 2.870eV) occ=1.000 0.1048376E+00 ( 2.853eV) occ=1.000 0.8301655E-01 ( 2.259eV) occ=1.000 0.8251816E-01 ( 2.245eV) occ=1.000 -0.3903584E-01 ( -1.062eV) occ=1.000 -0.1413135E+00 ( -3.845eV) occ=1.000 -0.5295998E+00 ( -14.411eV) occ=1.000 -0.5725600E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613796E-01 ( 2.616eV) occ=1.000 0.6525193E-01 ( 1.776eV) occ=1.000 0.4567030E-01 ( 1.243eV) occ=1.000 0.2194885E-01 ( 0.597eV) occ=1.000 -0.6386612E-01 ( -1.738eV) occ=1.000 -0.1204045E+00 ( -3.276eV) occ=1.000 -0.5262739E+00 ( -14.321eV) occ=1.000 -0.5515593E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9623950E-01 ( 2.619eV) occ=1.000 0.6527368E-01 ( 1.776eV) occ=1.000 0.4668606E-01 ( 1.270eV) occ=1.000 0.2075931E-01 ( 0.565eV) occ=1.000 -0.6292493E-01 ( -1.712eV) occ=1.000 -0.1208974E+00 ( -3.290eV) occ=1.000 -0.5253798E+00 ( -14.296eV) occ=1.000 -0.5524004E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9394227E-01 ( 2.556eV) occ=1.000 0.6708358E-01 ( 1.825eV) occ=1.000 0.5115667E-01 ( 1.392eV) occ=1.000 0.1768357E-01 ( 0.481eV) occ=1.000 -0.6735243E-01 ( -1.833eV) occ=1.000 -0.1172417E+00 ( -3.190eV) occ=1.000 -0.5268384E+00 ( -14.336eV) occ=1.000 -0.5511110E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674538E-01 ( 1.544eV) occ=1.000 0.4475333E-01 ( 1.218eV) occ=1.000 0.4289022E-01 ( 1.167eV) occ=1.000 0.2307973E-02 ( 0.063eV) occ=1.000 -0.8875920E-01 ( -2.415eV) occ=1.000 -0.9048021E-01 ( -2.462eV) occ=1.000 -0.5317842E+00 ( -14.471eV) occ=1.000 -0.5332991E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439034340E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258377E+01 main loop : 0.148438E+01 epilogue : 0.433192E+00 total : 0.450134E+01 cputime/step: 0.302935E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.181316E+00 0.370032E-02 dot products : 0.354710E+00 0.723898E-02 geodesic : 0.137370E+00 0.280346E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.251908E+00 0.514099E-02 local pseudopotentials : 0.123978E-03 0.253016E-05 non-local pseudopotentials : 0.815766E-01 0.166483E-02 hartree potentials : 0.373507E-02 0.762258E-04 ion-ion interaction : 0.539827E-02 0.110169E-03 structure factors : 0.330233E-02 0.673945E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.168584E+00 0.344049E-02 queue fft : 0.832561E+00 0.169910E-01 queue fft (serial) : 0.197388E+00 0.402833E-02 queue fft (message passing): 0.618489E+00 0.126222E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:03 2012 <<< Line search: step= 0.70 grad=-8.7D-06 hess= 1.1D-05 energy= -34.390343 mode=downhill new step= 0.40 predicted energy= -34.390344 -------- Step 134 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00066362 0.00023605 0.00015640 2 O 8.0000 0.88684234 1.54434543 1.04110270 3 O 8.0000 1.79925675 -0.04257729 3.45009654 4 H 1.0000 0.88959084 1.53065805 1.98563584 5 H 1.0000 1.78957382 -0.03219141 2.50468953 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.038 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.483 beta= 89.561 gamma= 120.021 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:03 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.034 -0.071 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.478 alpha= 90.483 beta= 89.561 gamma= 120.021 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64316877 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:06 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034235E+02 -0.42669E-06 0.25857E-04 20 -0.3439034328E+02 -0.80971E-07 0.42237E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:07 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034328E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066152820E+01 ( -0.25827E+00/electron) hartree energy : 0.1088595192E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632821861E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374386487E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430802037E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159738358E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958884606E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177190383E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093844819E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120129282E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5676316E-01 ( 1.545eV) occ=1.000 0.4480599E-01 ( 1.219eV) occ=1.000 0.4286709E-01 ( 1.166eV) occ=1.000 0.2330999E-02 ( 0.063eV) occ=1.000 -0.8866674E-01 ( -2.413eV) occ=1.000 -0.9055117E-01 ( -2.464eV) occ=1.000 -0.5317807E+00 ( -14.471eV) occ=1.000 -0.5332797E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9617628E-01 ( 2.617eV) occ=1.000 0.6526901E-01 ( 1.776eV) occ=1.000 0.4557344E-01 ( 1.240eV) occ=1.000 0.2202118E-01 ( 0.599eV) occ=1.000 -0.6393525E-01 ( -1.740eV) occ=1.000 -0.1203201E+00 ( -3.274eV) occ=1.000 -0.5263598E+00 ( -14.323eV) occ=1.000 -0.5514550E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9454514E-01 ( 2.573eV) occ=1.000 0.6679144E-01 ( 1.818eV) occ=1.000 0.5139693E-01 ( 1.399eV) occ=1.000 0.1551350E-01 ( 0.422eV) occ=1.000 -0.6554424E-01 ( -1.784eV) occ=1.000 -0.1170889E+00 ( -3.186eV) occ=1.000 -0.5268256E+00 ( -14.336eV) occ=1.000 -0.5512390E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9394919E-01 ( 2.557eV) occ=1.000 0.6707329E-01 ( 1.825eV) occ=1.000 0.5120091E-01 ( 1.393eV) occ=1.000 0.1761980E-01 ( 0.479eV) occ=1.000 -0.6732841E-01 ( -1.832eV) occ=1.000 -0.1171566E+00 ( -3.188eV) occ=1.000 -0.5268565E+00 ( -14.337eV) occ=1.000 -0.5510868E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055300E+00 ( 2.872eV) occ=1.000 0.1048204E+00 ( 2.852eV) occ=1.000 0.8304748E-01 ( 2.260eV) occ=1.000 0.8256102E-01 ( 2.247eV) occ=1.000 -0.3903375E-01 ( -1.062eV) occ=1.000 -0.1413089E+00 ( -3.845eV) occ=1.000 -0.5295896E+00 ( -14.411eV) occ=1.000 -0.5725575E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9614618E-01 ( 2.616eV) occ=1.000 0.6527442E-01 ( 1.776eV) occ=1.000 0.4564112E-01 ( 1.242eV) occ=1.000 0.2201228E-01 ( 0.599eV) occ=1.000 -0.6385350E-01 ( -1.738eV) occ=1.000 -0.1203998E+00 ( -3.276eV) occ=1.000 -0.5262779E+00 ( -14.321eV) occ=1.000 -0.5515338E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9629623E-01 ( 2.620eV) occ=1.000 0.6533602E-01 ( 1.778eV) occ=1.000 0.4672596E-01 ( 1.271eV) occ=1.000 0.2071492E-01 ( 0.564eV) occ=1.000 -0.6291241E-01 ( -1.712eV) occ=1.000 -0.1208894E+00 ( -3.290eV) occ=1.000 -0.5253567E+00 ( -14.296eV) occ=1.000 -0.5524122E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9394251E-01 ( 2.556eV) occ=1.000 0.6710057E-01 ( 1.826eV) occ=1.000 0.5117436E-01 ( 1.393eV) occ=1.000 0.1771416E-01 ( 0.482eV) occ=1.000 -0.6735631E-01 ( -1.833eV) occ=1.000 -0.1172210E+00 ( -3.190eV) occ=1.000 -0.5268314E+00 ( -14.336eV) occ=1.000 -0.5510952E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675919E-01 ( 1.545eV) occ=1.000 0.4479579E-01 ( 1.219eV) occ=1.000 0.4287458E-01 ( 1.167eV) occ=1.000 0.2331306E-02 ( 0.063eV) occ=1.000 -0.8872151E-01 ( -2.414eV) occ=1.000 -0.9049728E-01 ( -2.463eV) occ=1.000 -0.5317948E+00 ( -14.471eV) occ=1.000 -0.5332661E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439034328E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00002 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00002 0.00062 ) 2 O ( 0.00012 -0.00017 -0.00051 ) 3 O ( -0.00017 0.00015 -0.00046 ) 4 H ( 0.00001 -0.00004 0.00045 ) 5 H ( 0.00001 0.00001 0.00019 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.109389E-02 |F|/nion = 0.218777E-03 max|Fatom|= 0.622977E-03 ( 0.032eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00004 0.00002 -0.00002 ) ( 0.00000 0.00000 -0.00003 ) ( -0.00004 -0.00006 0.00000 ) =================================================== |S| = 0.91238E-04 pressure = 0.131E-04 au = 0.386E-02 Mbar = 0.386E+00 GPa = 0.381E+04 atm dE/da = 0.00003 dE/db = 0.00000 dE/dc = 0.00000 dE/dalpha = 0.00036 dE/dbeta = 0.00022 dE/dgamma = -0.00011 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261144E+01 main loop : 0.375739E+01 epilogue : 0.404099E+00 total : 0.677293E+01 cputime/step: 0.107354E+00 ( 35 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.137296E+00 0.392275E-02 dot products : 0.688792E+00 0.196798E-01 geodesic : 0.983424E-01 0.280978E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.184075E+00 0.525928E-02 local pseudopotentials : 0.154686E-02 0.441960E-04 non-local pseudopotentials : 0.832069E-01 0.237734E-02 hartree potentials : 0.274396E-02 0.783988E-04 ion-ion interaction : 0.191021E-01 0.545774E-03 structure factors : 0.309154E-02 0.883298E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.129394E+00 0.369699E-02 queue fft : 0.593133E+00 0.169467E-01 queue fft (serial) : 0.140074E+00 0.400212E-02 queue fft (message passing): 0.440962E+00 0.125989E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:10 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 134 -34.39034328 -6.8D-07 0.00527 0.00200 0.00018 0.00034 1536.6 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:10 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.045 -0.060 8.477 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.004 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.406 beta= 89.536 gamma= 120.052 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64306750 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034524E+02 -0.53187E-06 0.28643E-04 20 -0.3439034632E+02 -0.95365E-07 0.23754E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034632E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064525582E+01 ( -0.25807E+00/electron) hartree energy : 0.1088368800E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8632982602E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374779816E+02 ( -0.47496E+01/ion) K.S. kinetic energy : 0.2430845126E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159541337E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1958727861E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2176737600E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093864803E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121179312E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5684301E-01 ( 1.547eV) occ=1.000 0.4476302E-01 ( 1.218eV) occ=1.000 0.4308290E-01 ( 1.172eV) occ=1.000 0.2412652E-02 ( 0.066eV) occ=1.000 -0.8862459E-01 ( -2.412eV) occ=1.000 -0.9040155E-01 ( -2.460eV) occ=1.000 -0.5316820E+00 ( -14.468eV) occ=1.000 -0.5331285E+00 ( -14.507eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617030E-01 ( 2.617eV) occ=1.000 0.6531699E-01 ( 1.777eV) occ=1.000 0.4576902E-01 ( 1.245eV) occ=1.000 0.2220147E-01 ( 0.604eV) occ=1.000 -0.6386700E-01 ( -1.738eV) occ=1.000 -0.1202663E+00 ( -3.273eV) occ=1.000 -0.5261528E+00 ( -14.317eV) occ=1.000 -0.5514085E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9469683E-01 ( 2.577eV) occ=1.000 0.6700045E-01 ( 1.823eV) occ=1.000 0.5147474E-01 ( 1.401eV) occ=1.000 0.1566749E-01 ( 0.426eV) occ=1.000 -0.6556137E-01 ( -1.784eV) occ=1.000 -0.1169987E+00 ( -3.184eV) occ=1.000 -0.5267170E+00 ( -14.333eV) occ=1.000 -0.5511428E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9409764E-01 ( 2.561eV) occ=1.000 0.6718409E-01 ( 1.828eV) occ=1.000 0.5125538E-01 ( 1.395eV) occ=1.000 0.1766376E-01 ( 0.481eV) occ=1.000 -0.6713121E-01 ( -1.827eV) occ=1.000 -0.1171589E+00 ( -3.188eV) occ=1.000 -0.5266799E+00 ( -14.332eV) occ=1.000 -0.5510058E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056885E+00 ( 2.876eV) occ=1.000 0.1049157E+00 ( 2.855eV) occ=1.000 0.8310970E-01 ( 2.262eV) occ=1.000 0.8272931E-01 ( 2.251eV) occ=1.000 -0.3889896E-01 ( -1.059eV) occ=1.000 -0.1412467E+00 ( -3.844eV) occ=1.000 -0.5294807E+00 ( -14.408eV) occ=1.000 -0.5724689E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9632344E-01 ( 2.621eV) occ=1.000 0.6535657E-01 ( 1.778eV) occ=1.000 0.4571661E-01 ( 1.244eV) occ=1.000 0.2195577E-01 ( 0.597eV) occ=1.000 -0.6372520E-01 ( -1.734eV) occ=1.000 -0.1202550E+00 ( -3.272eV) occ=1.000 -0.5262023E+00 ( -14.319eV) occ=1.000 -0.5513691E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9646755E-01 ( 2.625eV) occ=1.000 0.6552790E-01 ( 1.783eV) occ=1.000 0.4675520E-01 ( 1.272eV) occ=1.000 0.2082613E-01 ( 0.567eV) occ=1.000 -0.6278518E-01 ( -1.708eV) occ=1.000 -0.1208578E+00 ( -3.289eV) occ=1.000 -0.5252699E+00 ( -14.293eV) occ=1.000 -0.5522977E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9398063E-01 ( 2.557eV) occ=1.000 0.6711347E-01 ( 1.826eV) occ=1.000 0.5129504E-01 ( 1.396eV) occ=1.000 0.1778345E-01 ( 0.484eV) occ=1.000 -0.6721451E-01 ( -1.829eV) occ=1.000 -0.1170795E+00 ( -3.186eV) occ=1.000 -0.5267532E+00 ( -14.334eV) occ=1.000 -0.5509418E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.186> orbital energies: 0.5685309E-01 ( 1.547eV) occ=1.000 0.4484596E-01 ( 1.220eV) occ=1.000 0.4300038E-01 ( 1.170eV) occ=1.000 0.2409715E-02 ( 0.066eV) occ=1.000 -0.8860248E-01 ( -2.411eV) occ=1.000 -0.9043344E-01 ( -2.461eV) occ=1.000 -0.5316306E+00 ( -14.467eV) occ=1.000 -0.5331794E+00 ( -14.509eV) occ=1.000 Total BAND energy : -0.3439034632E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260509E+01 main loop : 0.103441E+01 epilogue : 0.413583E+00 total : 0.405309E+01 cputime/step: 0.304239E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.126508E+00 0.372082E-02 dot products : 0.314332E+00 0.924507E-02 geodesic : 0.964785E-01 0.283760E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.174736E+00 0.513929E-02 local pseudopotentials : 0.123024E-03 0.361835E-05 non-local pseudopotentials : 0.565734E-01 0.166392E-02 hartree potentials : 0.263309E-02 0.774440E-04 ion-ion interaction : 0.360703E-02 0.106089E-03 structure factors : 0.238776E-02 0.702282E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.117483E+00 0.345539E-02 queue fft : 0.576181E+00 0.169465E-01 queue fft (serial) : 0.135986E+00 0.399960E-02 queue fft (message passing): 0.428724E+00 0.126095E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:14 2012 <<< Line search: step= 1.00 grad=-2.5D-06 hess=-5.7D-07 energy= -34.390346 mode=negative new step= 2.00 predicted energy= -34.390351 -------- Step 135 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00075869 0.00029934 0.00126629 2 O 8.0000 0.89030634 1.54524563 1.04101599 3 O 8.0000 1.80548007 -0.03399006 3.45058444 4 H 1.0000 0.89477837 1.53513608 1.98672824 5 H 1.0000 1.79486516 -0.02674554 2.50579022 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.664 -1.543 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.029 -0.026 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.329 beta= 89.511 gamma= 120.084 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.008 > b2=< 0.626 1.080 0.002 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.055 -0.049 8.477 > reciprocal: b1=< 1.248 0.000 -0.008 > b2=< 0.626 1.080 0.002 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.329 beta= 89.511 gamma= 120.084 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64296813 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.183> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.185> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.187> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11385 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:17 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034189E+02 -0.66481E-06 0.28596E-04 20 -0.3439034356E+02 -0.76624E-07 0.44592E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:18 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439034356E+02 ( -0.68781E+01/ion) total orbital energy: -0.2062896012E+01 ( -0.25786E+00/electron) hartree energy : 0.1088140965E+02 ( 0.13602E+01/electron) exc-corr energy : -0.8633144474E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2375174353E+02 ( -0.47503E+01/ion) K.S. kinetic energy : 0.2430886975E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159343113E+02 ( -0.14492E+01/electron) K.S. V_nl energy : -0.1958561916E+01 ( -0.24482E+00/electron) K.S. V_Hart energy : 0.2176281929E+02 ( 0.27204E+01/electron) K.S. V_xc energy : -0.1093885010E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122233935E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.183> orbital energies: 0.5692401E-01 ( 1.549eV) occ=1.000 0.4472154E-01 ( 1.217eV) occ=1.000 0.4329386E-01 ( 1.178eV) occ=1.000 0.2493202E-02 ( 0.068eV) occ=1.000 -0.8858001E-01 ( -2.410eV) occ=1.000 -0.9025876E-01 ( -2.456eV) occ=1.000 -0.5315630E+00 ( -14.465eV) occ=1.000 -0.5329944E+00 ( -14.504eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9616379E-01 ( 2.617eV) occ=1.000 0.6536447E-01 ( 1.779eV) occ=1.000 0.4596496E-01 ( 1.251eV) occ=1.000 0.2237983E-01 ( 0.609eV) occ=1.000 -0.6379778E-01 ( -1.736eV) occ=1.000 -0.1202139E+00 ( -3.271eV) occ=1.000 -0.5259434E+00 ( -14.312eV) occ=1.000 -0.5513612E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9484755E-01 ( 2.581eV) occ=1.000 0.6720940E-01 ( 1.829eV) occ=1.000 0.5155198E-01 ( 1.403eV) occ=1.000 0.1582158E-01 ( 0.431eV) occ=1.000 -0.6557819E-01 ( -1.784eV) occ=1.000 -0.1169093E+00 ( -3.181eV) occ=1.000 -0.5266061E+00 ( -14.330eV) occ=1.000 -0.5510461E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9424632E-01 ( 2.565eV) occ=1.000 0.6729340E-01 ( 1.831eV) occ=1.000 0.5130813E-01 ( 1.396eV) occ=1.000 0.1770699E-01 ( 0.482eV) occ=1.000 -0.6693312E-01 ( -1.821eV) occ=1.000 -0.1171617E+00 ( -3.188eV) occ=1.000 -0.5265010E+00 ( -14.327eV) occ=1.000 -0.5509241E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058727E+00 ( 2.881eV) occ=1.000 0.1049844E+00 ( 2.857eV) occ=1.000 0.8317382E-01 ( 2.263eV) occ=1.000 0.8289199E-01 ( 2.256eV) occ=1.000 -0.3876324E-01 ( -1.055eV) occ=1.000 -0.1411845E+00 ( -3.842eV) occ=1.000 -0.5293700E+00 ( -14.405eV) occ=1.000 -0.5723793E+00 ( -15.575eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9650086E-01 ( 2.626eV) occ=1.000 0.6543754E-01 ( 1.781eV) occ=1.000 0.4579238E-01 ( 1.246eV) occ=1.000 0.2189751E-01 ( 0.596eV) occ=1.000 -0.6359712E-01 ( -1.731eV) occ=1.000 -0.1201103E+00 ( -3.268eV) occ=1.000 -0.5261245E+00 ( -14.317eV) occ=1.000 -0.5512034E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9663761E-01 ( 2.630eV) occ=1.000 0.6571860E-01 ( 1.788eV) occ=1.000 0.4678466E-01 ( 1.273eV) occ=1.000 0.2093729E-01 ( 0.570eV) occ=1.000 -0.6265768E-01 ( -1.705eV) occ=1.000 -0.1208265E+00 ( -3.288eV) occ=1.000 -0.5251810E+00 ( -14.291eV) occ=1.000 -0.5521823E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.185> orbital energies: 0.9402052E-01 ( 2.558eV) occ=1.000 0.6712775E-01 ( 1.827eV) occ=1.000 0.5141825E-01 ( 1.399eV) occ=1.000 0.1785794E-01 ( 0.486eV) occ=1.000 -0.6707405E-01 ( -1.825eV) occ=1.000 -0.1169368E+00 ( -3.182eV) occ=1.000 -0.5266727E+00 ( -14.332eV) occ=1.000 -0.5507874E+00 ( -14.988eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.187> orbital energies: 0.5694698E-01 ( 1.550eV) occ=1.000 0.4489718E-01 ( 1.222eV) occ=1.000 0.4312380E-01 ( 1.173eV) occ=1.000 0.2487242E-02 ( 0.068eV) occ=1.000 -0.8847325E-01 ( -2.407eV) occ=1.000 -0.9038010E-01 ( -2.459eV) occ=1.000 -0.5314521E+00 ( -14.462eV) occ=1.000 -0.5331037E+00 ( -14.507eV) occ=1.000 Total BAND energy : -0.3439034356E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 0.00029) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00004 0.00018 ) 2 O ( -0.00029 -0.00016 0.00026 ) 3 O ( 0.00025 0.00010 -0.00043 ) 4 H ( -0.00004 -0.00014 -0.00087 ) 5 H ( 0.00006 0.00015 -0.00066 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.130874E-02 |F|/nion = 0.261747E-03 max|Fatom|= 0.882132E-03 ( 0.045eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4298 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00033 -0.00027 0.00025 ) ( -0.00012 -0.00008 0.00015 ) ( 0.00043 0.00043 0.00001 ) =================================================== |S| = 0.80695E-03 pressure = -.131E-03 au = -.384E-01 Mbar = -.384E+01 GPa = -.379E+05 atm dE/da = -0.00022 dE/db = -0.00008 dE/dc = 0.00002 dE/dalpha = -0.00248 dE/dbeta = -0.00248 dE/dgamma = 0.00158 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260238E+01 main loop : 0.385537E+01 epilogue : 0.402955E+00 total : 0.686070E+01 cputime/step: 0.101457E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.148585E+00 0.391012E-02 dot products : 0.699549E+00 0.184092E-01 geodesic : 0.113044E+00 0.297484E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.199380E+00 0.524685E-02 local pseudopotentials : 0.153780E-02 0.404684E-04 non-local pseudopotentials : 0.880158E-01 0.231621E-02 hartree potentials : 0.301361E-02 0.793055E-04 ion-ion interaction : 0.190737E-01 0.501940E-03 structure factors : 0.327823E-02 0.862692E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.138587E+00 0.364702E-02 queue fft : 0.643871E+00 0.169440E-01 queue fft (serial) : 0.152663E+00 0.401746E-02 queue fft (message passing): 0.478215E+00 0.125846E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:21 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 135 -34.39034356 -2.8D-07 0.00737 0.00245 0.00070 0.00269 1547.5 ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:21 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4309 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4309 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4309 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.867311E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.143848E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.229656E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.139150E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.203044E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.176476E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.215699E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.243007E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.114270E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.051 -2.890 0.000 > a2=< 0.000 5.818 0.000 > a3=< -0.051 -0.113 8.476 > reciprocal: b1=< 1.244 0.000 0.008 > b2=< 0.618 1.080 0.018 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.477 alpha= 90.765 beta= 89.921 gamma= 119.778 volume : 249.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.64403014 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.621 0.360 0.194> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.360 0.191> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.188> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.183> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.360 -0.179> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.621 0.360 -0.177> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11419 waves 951 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4215 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4215 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4215 waves 351 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4190 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:24 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439040022E+02 -0.14402E-04 0.42710E-03 20 -0.3439043188E+02 -0.44227E-06 0.26735E-06 30 -0.3439043283E+02 -0.90404E-07 0.62572E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:25 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043283E+02 ( -0.68781E+01/ion) total orbital energy: -0.2075481663E+01 ( -0.25944E+00/electron) hartree energy : 0.1089996305E+02 ( 0.13625E+01/electron) exc-corr energy : -0.8631143451E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2372015018E+02 ( -0.47440E+01/ion) K.S. kinetic energy : 0.2430222411E+02 ( 0.30378E+01/electron) K.S. V_l energy : -0.1160927062E+02 ( -0.14512E+01/electron) K.S. V_nl energy : -0.1958148595E+01 ( -0.24477E+00/electron) K.S. V_Hart energy : 0.2179992610E+02 ( 0.27250E+01/electron) K.S. V_xc energy : -0.1093630551E+02 ( -0.13670E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1112572501E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.621 0.360 0.194> orbital energies: 0.5628076E-01 ( 1.531eV) occ=1.000 0.4459328E-01 ( 1.213eV) occ=1.000 0.4201997E-01 ( 1.143eV) occ=1.000 0.1729044E-02 ( 0.047eV) occ=1.000 -0.8928175E-01 ( -2.429eV) occ=1.000 -0.9097999E-01 ( -2.476eV) occ=1.000 -0.5322324E+00 ( -14.483eV) occ=1.000 -0.5340607E+00 ( -14.533eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.360 0.191> orbital energies: 0.9616476E-01 ( 2.617eV) occ=1.000 0.6489782E-01 ( 1.766eV) occ=1.000 0.4459147E-01 ( 1.213eV) occ=1.000 0.2081888E-01 ( 0.567eV) occ=1.000 -0.6426449E-01 ( -1.749eV) occ=1.000 -0.1206277E+00 ( -3.282eV) occ=1.000 -0.5274050E+00 ( -14.352eV) occ=1.000 -0.5516759E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.360 0.189> orbital energies: 0.9332340E-01 ( 2.539eV) occ=1.000 0.6535225E-01 ( 1.778eV) occ=1.000 0.5086866E-01 ( 1.384eV) occ=1.000 0.1530085E-01 ( 0.416eV) occ=1.000 -0.6606366E-01 ( -1.798eV) occ=1.000 -0.1173771E+00 ( -3.194eV) occ=1.000 -0.5273465E+00 ( -14.350eV) occ=1.000 -0.5516043E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.188> orbital energies: 0.9317825E-01 ( 2.536eV) occ=1.000 0.6627110E-01 ( 1.803eV) occ=1.000 0.5082185E-01 ( 1.383eV) occ=1.000 0.1688307E-01 ( 0.459eV) occ=1.000 -0.6782861E-01 ( -1.846eV) occ=1.000 -0.1172633E+00 ( -3.191eV) occ=1.000 -0.5277687E+00 ( -14.361eV) occ=1.000 -0.5514727E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1048989E+00 ( 2.854eV) occ=1.000 0.1037444E+00 ( 2.823eV) occ=1.000 0.8251987E-01 ( 2.245eV) occ=1.000 0.8139162E-01 ( 2.215eV) occ=1.000 -0.3964745E-01 ( -1.079eV) occ=1.000 -0.1415887E+00 ( -3.853eV) occ=1.000 -0.5301175E+00 ( -14.425eV) occ=1.000 -0.5729274E+00 ( -15.590eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.183> orbital energies: 0.9512089E-01 ( 2.588eV) occ=1.000 0.6469810E-01 ( 1.761eV) occ=1.000 0.4562828E-01 ( 1.242eV) occ=1.000 0.2187077E-01 ( 0.595eV) occ=1.000 -0.6455423E-01 ( -1.757eV) occ=1.000 -0.1211466E+00 ( -3.297eV) occ=1.000 -0.5264592E+00 ( -14.326eV) occ=1.000 -0.5525255E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.360 0.182> orbital energies: 0.9507937E-01 ( 2.587eV) occ=1.000 0.6388071E-01 ( 1.738eV) occ=1.000 0.4620114E-01 ( 1.257eV) occ=1.000 0.2042274E-01 ( 0.556eV) occ=1.000 -0.6357168E-01 ( -1.730eV) occ=1.000 -0.1209910E+00 ( -3.292eV) occ=1.000 -0.5259633E+00 ( -14.312eV) occ=1.000 -0.5527111E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.360 -0.179> orbital energies: 0.9372350E-01 ( 2.550eV) occ=1.000 0.6692065E-01 ( 1.821eV) occ=1.000 0.5046612E-01 ( 1.373eV) occ=1.000 0.1716952E-01 ( 0.467eV) occ=1.000 -0.6803117E-01 ( -1.851eV) occ=1.000 -0.1180146E+00 ( -3.211eV) occ=1.000 -0.5272085E+00 ( -14.346eV) occ=1.000 -0.5518705E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.621 0.360 -0.177> orbital energies: 0.5620183E-01 ( 1.529eV) occ=1.000 0.4403391E-01 ( 1.198eV) occ=1.000 0.4258526E-01 ( 1.159eV) occ=1.000 0.1760009E-02 ( 0.048eV) occ=1.000 -0.8952969E-01 ( -2.436eV) occ=1.000 -0.9067336E-01 ( -2.467eV) occ=1.000 -0.5325053E+00 ( -14.490eV) occ=1.000 -0.5337911E+00 ( -14.525eV) occ=1.000 Total BAND energy : -0.3439043283E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258924E+01 main loop : 0.172555E+01 epilogue : 0.389074E+00 total : 0.470386E+01 cputime/step: 0.302729E-01 ( 57 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.206391E+00 0.362089E-02 dot products : 0.404595E+00 0.709815E-02 geodesic : 0.166932E+00 0.292863E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.292853E+00 0.513777E-02 local pseudopotentials : 0.123978E-03 0.217505E-05 non-local pseudopotentials : 0.944633E-01 0.165725E-02 hartree potentials : 0.437212E-02 0.767039E-04 ion-ion interaction : 0.539088E-02 0.945769E-04 structure factors : 0.379085E-02 0.665061E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.195768E+00 0.343453E-02 queue fft : 0.967722E+00 0.169776E-01 queue fft (serial) : 0.228305E+00 0.400534E-02 queue fft (message passing): 0.719984E+00 0.126313E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:26 2012 <<< Line search: step= 1.00 grad=-4.6D-05 hess=-4.3D-05 energy= -34.390433 mode=negative new step= 2.00 predicted energy= -34.390608 -------- Step 136 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00070286 0.00023737 0.00080607 2 O 8.0000 0.86933799 1.53921223 1.04043803 3 O 8.0000 1.73127535 -0.06795202 3.44923627 4 H 1.0000 0.85042830 1.51413709 1.98540032 5 H 1.0000 1.74333025 -0.04667984 2.50449335 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.681 -1.515 0.000 > a2=< 0.000 3.079 0.000 > a3=< -0.083 -0.094 4.484 > a= 3.080 b= 3.079 c= 4.486 alpha= 91.201 beta= 90.330 gamma= 119.473 omega= 37.0 reciprocal lattice vectors in a.u. b1=< 1.240 0.000 0.023 > b2=< 0.610 1.080 0.034 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:26 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4320 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4320 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4320 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.261157E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.200677E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.244143E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.163989E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.208762E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.189374E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.156500E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.188246E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.208564E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.067 -2.863 0.000 > a2=< 0.000 5.819 0.000 > a3=< -0.156 -0.178 8.474 > reciprocal: b1=< 1.240 0.000 0.023 > b2=< 0.610 1.080 0.034 > b3=< 0.000 0.000 0.741 > lattice: a= 5.820 b= 5.819 c= 8.477 alpha= 91.201 beta= 90.330 gamma= 119.473 volume : 249.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64519809 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.617 0.360 0.204> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.203 0.360 0.197> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.210 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.413 0.000 0.193> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.413 0.000 -0.178> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.210 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.203 0.360 -0.174> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.617 0.360 -0.166> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11419 waves 951 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4228 waves 352 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4220 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4228 waves 352 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4230 waves 352 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4222 waves 351 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4214 waves 351 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:28 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439034630E+02 -0.14155E-04 0.41412E-03 20 -0.3439037833E+02 -0.48301E-06 0.29699E-06 30 -0.3439037947E+02 -0.79263E-07 0.98522E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439037947E+02 ( -0.68781E+01/ion) total orbital energy: -0.2086740593E+01 ( -0.26084E+00/electron) hartree energy : 0.1091872054E+02 ( 0.13648E+01/electron) exc-corr energy : -0.8629454159E+01 ( -0.10787E+01/electron) ion-ion energy : -0.2368961423E+02 ( -0.47379E+01/ion) K.S. kinetic energy : 0.2429680184E+02 ( 0.30371E+01/electron) K.S. V_l energy : -0.1162495737E+02 ( -0.14531E+01/electron) K.S. V_nl energy : -0.1957751790E+01 ( -0.24472E+00/electron) K.S. V_Hart energy : 0.2183744107E+02 ( 0.27297E+01/electron) K.S. V_xc energy : -0.1093415005E+02 ( -0.13668E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1102786345E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.617 0.360 0.204> orbital energies: 0.5583962E-01 ( 1.519eV) occ=1.000 0.4460726E-01 ( 1.214eV) occ=1.000 0.4078144E-01 ( 1.110eV) occ=1.000 0.1046329E-02 ( 0.028eV) occ=1.000 -0.8989262E-01 ( -2.446eV) occ=1.000 -0.9165975E-01 ( -2.494eV) occ=1.000 -0.5327169E+00 ( -14.496eV) occ=1.000 -0.5351559E+00 ( -14.562eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.203 0.360 0.197> orbital energies: 0.9622920E-01 ( 2.619eV) occ=1.000 0.6448211E-01 ( 1.755eV) occ=1.000 0.4340309E-01 ( 1.181eV) occ=1.000 0.1932043E-01 ( 0.526eV) occ=1.000 -0.6463518E-01 ( -1.759eV) occ=1.000 -0.1209959E+00 ( -3.292eV) occ=1.000 -0.5287630E+00 ( -14.388eV) occ=1.000 -0.5519361E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.210 0.360 0.189> orbital energies: 0.9194692E-01 ( 2.502eV) occ=1.000 0.6369553E-01 ( 1.733eV) occ=1.000 0.5016740E-01 ( 1.365eV) occ=1.000 0.1483850E-01 ( 0.404eV) occ=1.000 -0.6644000E-01 ( -1.808eV) occ=1.000 -0.1177875E+00 ( -3.205eV) occ=1.000 -0.5279943E+00 ( -14.368eV) occ=1.000 -0.5521166E+00 ( -15.024eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.413 0.000 0.193> orbital energies: 0.9222604E-01 ( 2.510eV) occ=1.000 0.6532779E-01 ( 1.778eV) occ=1.000 0.5043616E-01 ( 1.372eV) occ=1.000 0.1614614E-01 ( 0.439eV) occ=1.000 -0.6864617E-01 ( -1.868eV) occ=1.000 -0.1172909E+00 ( -3.192eV) occ=1.000 -0.5289269E+00 ( -14.393eV) occ=1.000 -0.5519753E+00 ( -15.020eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1047020E+00 ( 2.849eV) occ=1.000 0.1019423E+00 ( 2.774eV) occ=1.000 0.8194247E-01 ( 2.230eV) occ=1.000 0.7990501E-01 ( 2.174eV) occ=1.000 -0.4042230E-01 ( -1.100eV) occ=1.000 -0.1419197E+00 ( -3.862eV) occ=1.000 -0.5307685E+00 ( -14.443eV) occ=1.000 -0.5734353E+00 ( -15.604eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.413 0.000 -0.178> orbital energies: 0.9384277E-01 ( 2.554eV) occ=1.000 0.6403205E-01 ( 1.742eV) occ=1.000 0.4558747E-01 ( 1.241eV) occ=1.000 0.2189518E-01 ( 0.596eV) occ=1.000 -0.6543556E-01 ( -1.781eV) occ=1.000 -0.1221064E+00 ( -3.323eV) occ=1.000 -0.5267165E+00 ( -14.333eV) occ=1.000 -0.5537733E+00 ( -15.069eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.210 -0.360 0.182> orbital energies: 0.9363989E-01 ( 2.548eV) occ=1.000 0.6216221E-01 ( 1.692eV) occ=1.000 0.4569436E-01 ( 1.243eV) occ=1.000 0.1996713E-01 ( 0.543eV) occ=1.000 -0.6440463E-01 ( -1.753eV) occ=1.000 -0.1210938E+00 ( -3.295eV) occ=1.000 -0.5266535E+00 ( -14.331eV) occ=1.000 -0.5531937E+00 ( -15.053eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.203 0.360 -0.174> orbital energies: 0.9349187E-01 ( 2.544eV) occ=1.000 0.6680173E-01 ( 1.818eV) occ=1.000 0.4960016E-01 ( 1.350eV) occ=1.000 0.1654372E-01 ( 0.450eV) occ=1.000 -0.6894358E-01 ( -1.876eV) occ=1.000 -0.1190031E+00 ( -3.238eV) occ=1.000 -0.5276568E+00 ( -14.358eV) occ=1.000 -0.5528915E+00 ( -15.045eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.617 0.360 -0.166> orbital energies: 0.5559794E-01 ( 1.513eV) occ=1.000 0.4351928E-01 ( 1.184eV) occ=1.000 0.4185497E-01 ( 1.139eV) occ=1.000 0.1101220E-02 ( 0.030eV) occ=1.000 -0.9011814E-01 ( -2.452eV) occ=1.000 -0.9129973E-01 ( -2.484eV) occ=1.000 -0.5330766E+00 ( -14.506eV) occ=1.000 -0.5348046E+00 ( -14.553eV) occ=1.000 Total BAND energy : -0.3439037947E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00002 0.00001 0.00019) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00005 0.00005 0.00030 ) 2 O ( 0.00176 0.00045 -0.00037 ) 3 O ( -0.00184 -0.00052 -0.00001 ) 4 H ( 0.00060 0.00054 -0.00038 ) 5 H ( -0.00057 -0.00054 -0.00053 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.298424E-02 |F|/nion = 0.596847E-03 max|Fatom|= 0.191588E-02 ( 0.099eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4320 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4320 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4320 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00213 0.00181 -0.00174 ) ( 0.00091 0.00051 -0.00097 ) ( -0.00290 -0.00284 0.00010 ) =================================================== |S| = 0.54176E-02 pressure = 0.913E-03 au = 0.269E+00 Mbar = 0.269E+02 GPa = 0.265E+06 atm dE/da = 0.00141 dE/db = 0.00051 dE/dc = 0.00015 dE/dalpha = 0.01653 dE/dbeta = 0.01690 dE/dgamma = -0.01023 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261687E+01 main loop : 0.450676E+01 epilogue : 0.405509E+00 total : 0.752915E+01 cputime/step: 0.763858E-01 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.225225E+00 0.381737E-02 dot products : 0.787934E+00 0.133548E-01 geodesic : 0.172768E+00 0.292827E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.306722E+00 0.519868E-02 local pseudopotentials : 0.152183E-02 0.257937E-04 non-local pseudopotentials : 0.122274E+00 0.207244E-02 hartree potentials : 0.460052E-02 0.779750E-04 ion-ion interaction : 0.208900E-01 0.354068E-03 structure factors : 0.449082E-02 0.761157E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.208049E+00 0.352625E-02 queue fft : 0.100190E+01 0.169813E-01 queue fft (serial) : 0.236375E+00 0.400636E-02 queue fft (message passing): 0.746020E+00 0.126444E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:33 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 136 -34.39037947 -3.6D-05 0.01690 0.00645 0.00513 0.01523 1559.8 Restricting overall step due to large component. alpha= 0.83 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:33 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4397 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4397 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4397 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.241489E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.249486E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.261387E-04 ( 0.799997E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.243506E-04 ( 0.799998E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.319009E-04 ( 0.799997E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.233276E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.277506E-04 ( 0.799997E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.218185E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.211196E-04 ( 0.799998E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.983 -3.000 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.474 0.165 8.463 > reciprocal: b1=< 1.261 0.000 -0.071 > b2=< 0.650 1.080 -0.058 > b3=< 0.000 0.000 0.742 > lattice: a= 5.816 b= 5.817 c= 8.478 alpha= 88.884 beta= 87.830 gamma= 121.048 volume : 245.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64064944 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.637 0.360 0.143> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.217 0.360 0.166> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.204 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.420 0.000 0.162> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.186> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.420 0.000 -0.209> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.204 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.217 0.360 -0.205> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.637 0.360 -0.228> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11215 waves 934 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4127 waves 343 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4149 waves 345 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4144 waves 345 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4149 waves 345 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4142 waves 345 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4151 waves 345 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4136 waves 344 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4157 waves 346 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4146 waves 345 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:36 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438711491E+02 -0.48700E-03 0.15238E-01 20 -0.3438819700E+02 -0.16235E-04 0.10605E-04 30 -0.3438824024E+02 -0.89870E-06 0.57355E-06 40 -0.3438824328E+02 -0.91124E-07 0.73685E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:39 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438824328E+02 ( -0.68776E+01/ion) total orbital energy: -0.2013103161E+01 ( -0.25164E+00/electron) hartree energy : 0.1082596821E+02 ( 0.13532E+01/electron) exc-corr energy : -0.8642112020E+01 ( -0.10803E+01/electron) ion-ion energy : -0.2385731292E+02 ( -0.47715E+01/ion) K.S. kinetic energy : 0.2433961900E+02 ( 0.30425E+01/electron) K.S. V_l energy : -0.1154474818E+02 ( -0.14431E+01/electron) K.S. V_nl energy : -0.1959965028E+01 ( -0.24500E+00/electron) K.S. V_Hart energy : 0.2165193642E+02 ( 0.27065E+01/electron) K.S. V_xc energy : -0.1095025303E+02 ( -0.13688E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1151632580E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.637 0.360 0.143> orbital energies: 0.6034539E-01 ( 1.642eV) occ=1.000 0.4860205E-01 ( 1.323eV) occ=1.000 0.4498573E-01 ( 1.224eV) occ=1.000 0.5406140E-02 ( 0.147eV) occ=1.000 -0.8515223E-01 ( -2.317eV) occ=1.000 -0.8822411E-01 ( -2.401eV) occ=1.000 -0.5274954E+00 ( -14.354eV) occ=1.000 -0.5306964E+00 ( -14.441eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.217 0.360 0.166> orbital energies: 0.9655503E-01 ( 2.627eV) occ=1.000 0.6733841E-01 ( 1.832eV) occ=1.000 0.5179285E-01 ( 1.409eV) occ=1.000 0.2817338E-01 ( 0.767eV) occ=1.000 -0.6186270E-01 ( -1.683eV) occ=1.000 -0.1186662E+00 ( -3.229eV) occ=1.000 -0.5203374E+00 ( -14.159eV) occ=1.000 -0.5503789E+00 ( -14.977eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.204 0.360 0.190> orbital energies: 0.1009495E+00 ( 2.747eV) occ=1.000 0.7435371E-01 ( 2.023eV) occ=1.000 0.5393881E-01 ( 1.468eV) occ=1.000 0.1730426E-01 ( 0.471eV) occ=1.000 -0.6247157E-01 ( -1.700eV) occ=1.000 -0.1151263E+00 ( -3.133eV) occ=1.000 -0.5235762E+00 ( -14.247eV) occ=1.000 -0.5491895E+00 ( -14.944eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.420 0.000 0.162> orbital energies: 0.9835417E-01 ( 2.676eV) occ=1.000 0.7139662E-01 ( 1.943eV) occ=1.000 0.5379040E-01 ( 1.464eV) occ=1.000 0.2158506E-01 ( 0.587eV) occ=1.000 -0.6442830E-01 ( -1.753eV) occ=1.000 -0.1163294E+00 ( -3.166eV) occ=1.000 -0.5215623E+00 ( -14.193eV) occ=1.000 -0.5491521E+00 ( -14.943eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.186> orbital energies: 0.1132493E+00 ( 3.082eV) occ=1.000 0.1061505E+00 ( 2.889eV) occ=1.000 0.8843287E-01 ( 2.406eV) occ=1.000 0.8552726E-01 ( 2.327eV) occ=1.000 -0.3518073E-01 ( -0.957eV) occ=1.000 -0.1391929E+00 ( -3.788eV) occ=1.000 -0.5263099E+00 ( -14.322eV) occ=1.000 -0.5705301E+00 ( -15.525eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.420 0.000 -0.209> orbital energies: 0.1019028E+00 ( 2.773eV) occ=1.000 0.6837227E-01 ( 1.861eV) occ=1.000 0.4690889E-01 ( 1.276eV) occ=1.000 0.2255404E-01 ( 0.614eV) occ=1.000 -0.5983096E-01 ( -1.628eV) occ=1.000 -0.1161682E+00 ( -3.161eV) occ=1.000 -0.5250063E+00 ( -14.286eV) occ=1.000 -0.5462413E+00 ( -14.864eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.204 -0.360 0.181> orbital energies: 0.1027380E+00 ( 2.796eV) occ=1.000 0.7245917E-01 ( 1.972eV) occ=1.000 0.4967000E-01 ( 1.352eV) occ=1.000 0.2261224E-01 ( 0.615eV) occ=1.000 -0.5926083E-01 ( -1.613eV) occ=1.000 -0.1196423E+00 ( -3.256eV) occ=1.000 -0.5218491E+00 ( -14.200eV) occ=1.000 -0.5505578E+00 ( -14.982eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.217 0.360 -0.205> orbital energies: 0.9552918E-01 ( 2.600eV) occ=1.000 0.6840425E-01 ( 1.861eV) occ=1.000 0.5536200E-01 ( 1.506eV) occ=1.000 0.2067632E-01 ( 0.563eV) occ=1.000 -0.6369592E-01 ( -1.733eV) occ=1.000 -0.1125382E+00 ( -3.062eV) occ=1.000 -0.5245500E+00 ( -14.274eV) occ=1.000 -0.5469456E+00 ( -14.883eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.637 0.360 -0.228> orbital energies: 0.6077067E-01 ( 1.654eV) occ=1.000 0.4964224E-01 ( 1.351eV) occ=1.000 0.4396497E-01 ( 1.196eV) occ=1.000 0.5278993E-02 ( 0.144eV) occ=1.000 -0.8410859E-01 ( -2.289eV) occ=1.000 -0.8964060E-01 ( -2.439eV) occ=1.000 -0.5259937E+00 ( -14.313eV) occ=1.000 -0.5321498E+00 ( -14.481eV) occ=1.000 Total BAND energy : -0.3438824328E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262475E+01 main loop : 0.285009E+01 epilogue : 0.417921E+00 total : 0.589276E+01 cputime/step: 0.323874E-01 ( 88 evalulations, 40 linesearches) Time spent doing total step FFTs : 0.310664E+00 0.353028E-02 dot products : 0.842678E+00 0.957589E-02 geodesic : 0.449841E+00 0.511183E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.452397E+00 0.514088E-02 local pseudopotentials : 0.120163E-03 0.136549E-05 non-local pseudopotentials : 0.141828E+00 0.161168E-02 hartree potentials : 0.665140E-02 0.755841E-04 ion-ion interaction : 0.720978E-02 0.819293E-04 structure factors : 0.535153E-02 0.608129E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.301849E+00 0.343011E-02 queue fft : 0.149138E+01 0.169475E-01 queue fft (serial) : 0.352600E+00 0.400682E-02 queue fft (message passing): 0.110973E+01 0.126106E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:39 2012 <<< Line search: step= 0.83 grad=-2.0D-03 hess= 5.6D-03 energy= -34.388243 mode=bracket new step= 0.18 predicted energy= -34.390565 -------- Step 137 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00060461 0.00019337 0.00008934 2 O 8.0000 0.88170953 1.54365769 1.03984044 3 O 8.0000 1.78079041 -0.04910635 3.44881283 4 H 1.0000 0.87869084 1.52649224 1.98453785 5 H 1.0000 1.77706312 -0.03513020 2.50354120 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.672 -1.531 0.000 > a2=< 0.000 3.079 0.000 > a3=< -0.011 -0.054 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.690 beta= 89.779 gamma= 119.820 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.245 0.000 0.003 > b2=< 0.619 1.080 0.015 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:39 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.850189E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.863256E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.906031E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.913421E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.117728E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.983294E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.953850E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.970674E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.903683E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.048 -2.894 0.000 > a2=< 0.000 5.818 0.000 > a3=< -0.021 -0.102 8.477 > reciprocal: b1=< 1.245 0.000 0.003 > b2=< 0.619 1.080 0.015 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.477 alpha= 90.690 beta= 89.779 gamma= 119.820 volume : 249.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.64386790 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.621 0.360 0.191> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.360 0.190> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.186> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.184> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.360 -0.180> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.621 0.360 -0.179> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11409 waves 950 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4217 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:42 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438972607E+02 -0.29922E-03 0.93019E-02 20 -0.3439040718E+02 -0.10187E-04 0.68711E-05 30 -0.3439043452E+02 -0.56927E-06 0.34817E-06 40 -0.3439043629E+02 -0.89202E-07 0.35125E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043629E+02 ( -0.68781E+01/ion) total orbital energy: -0.2074297262E+01 ( -0.25929E+00/electron) hartree energy : 0.1089792901E+02 ( 0.13622E+01/electron) exc-corr energy : -0.8631473864E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2372346741E+02 ( -0.47447E+01/ion) K.S. kinetic energy : 0.2430357674E+02 ( 0.30379E+01/electron) K.S. V_l energy : -0.1160754715E+02 ( -0.14509E+01/electron) K.S. V_nl energy : -0.1958604656E+01 ( -0.24483E+00/electron) K.S. V_Hart energy : 0.2179585803E+02 ( 0.27245E+01/electron) K.S. V_xc energy : -0.1093673126E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1113838128E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.621 0.360 0.191> orbital energies: 0.5632350E-01 ( 1.533eV) occ=1.000 0.4461478E-01 ( 1.214eV) occ=1.000 0.4213761E-01 ( 1.147eV) occ=1.000 0.1830273E-02 ( 0.050eV) occ=1.000 -0.8915230E-01 ( -2.426eV) occ=1.000 -0.9098242E-01 ( -2.476eV) occ=1.000 -0.5322597E+00 ( -14.484eV) occ=1.000 -0.5339049E+00 ( -14.528eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.360 0.190> orbital energies: 0.9606150E-01 ( 2.614eV) occ=1.000 0.6493817E-01 ( 1.767eV) occ=1.000 0.4476620E-01 ( 1.218eV) occ=1.000 0.2112008E-01 ( 0.575eV) occ=1.000 -0.6427375E-01 ( -1.749eV) occ=1.000 -0.1206422E+00 ( -3.283eV) occ=1.000 -0.5272104E+00 ( -14.346eV) occ=1.000 -0.5517265E+00 ( -15.013eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.360 0.189> orbital energies: 0.9354250E-01 ( 2.545eV) occ=1.000 0.6558300E-01 ( 1.785eV) occ=1.000 0.5095352E-01 ( 1.387eV) occ=1.000 0.1518123E-01 ( 0.413eV) occ=1.000 -0.6585127E-01 ( -1.792eV) occ=1.000 -0.1173980E+00 ( -3.195eV) occ=1.000 -0.5272888E+00 ( -14.348eV) occ=1.000 -0.5515897E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.186> orbital energies: 0.9330609E-01 ( 2.539eV) occ=1.000 0.6647046E-01 ( 1.809eV) occ=1.000 0.5085192E-01 ( 1.384eV) occ=1.000 0.1708898E-01 ( 0.465eV) occ=1.000 -0.6791027E-01 ( -1.848eV) occ=1.000 -0.1172782E+00 ( -3.191eV) occ=1.000 -0.5276200E+00 ( -14.357eV) occ=1.000 -0.5514665E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1048739E+00 ( 2.854eV) occ=1.000 0.1040258E+00 ( 2.831eV) occ=1.000 0.8261323E-01 ( 2.248eV) occ=1.000 0.8159633E-01 ( 2.220eV) occ=1.000 -0.3960092E-01 ( -1.078eV) occ=1.000 -0.1415648E+00 ( -3.852eV) occ=1.000 -0.5300641E+00 ( -14.424eV) occ=1.000 -0.5728996E+00 ( -15.590eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.184> orbital energies: 0.9534344E-01 ( 2.594eV) occ=1.000 0.6481270E-01 ( 1.764eV) occ=1.000 0.4544696E-01 ( 1.237eV) occ=1.000 0.2189766E-01 ( 0.596eV) occ=1.000 -0.6442340E-01 ( -1.753eV) occ=1.000 -0.1210306E+00 ( -3.293eV) occ=1.000 -0.5265594E+00 ( -14.329eV) occ=1.000 -0.5523128E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.360 0.181> orbital energies: 0.9528211E-01 ( 2.593eV) occ=1.000 0.6412417E-01 ( 1.745eV) occ=1.000 0.4633557E-01 ( 1.261eV) occ=1.000 0.2036447E-01 ( 0.554eV) occ=1.000 -0.6350687E-01 ( -1.728eV) occ=1.000 -0.1209756E+00 ( -3.292eV) occ=1.000 -0.5258683E+00 ( -14.310eV) occ=1.000 -0.5527270E+00 ( -15.041eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.360 -0.180> orbital energies: 0.9367738E-01 ( 2.549eV) occ=1.000 0.6690377E-01 ( 1.821eV) occ=1.000 0.5058843E-01 ( 1.377eV) occ=1.000 0.1725286E-01 ( 0.469eV) occ=1.000 -0.6797620E-01 ( -1.850eV) occ=1.000 -0.1178411E+00 ( -3.207eV) occ=1.000 -0.5272280E+00 ( -14.347eV) occ=1.000 -0.5517429E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.621 0.360 -0.179> orbital energies: 0.5627167E-01 ( 1.531eV) occ=1.000 0.4422574E-01 ( 1.203eV) occ=1.000 0.4253564E-01 ( 1.157eV) occ=1.000 0.1852438E-02 ( 0.050eV) occ=1.000 -0.8936179E-01 ( -2.432eV) occ=1.000 -0.9072670E-01 ( -2.469eV) occ=1.000 -0.5325003E+00 ( -14.490eV) occ=1.000 -0.5336667E+00 ( -14.522eV) occ=1.000 Total BAND energy : -0.3439043629E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00004) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00002 0.00037 ) 2 O ( 0.00066 0.00000 -0.00048 ) 3 O ( -0.00070 -0.00002 -0.00010 ) 4 H ( 0.00019 0.00015 0.00034 ) 5 H ( -0.00015 -0.00015 0.00010 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.123335E-02 |F|/nion = 0.246670E-03 max|Fatom|= 0.811147E-03 ( 0.042eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00086 0.00073 -0.00054 ) ( 0.00036 0.00024 -0.00029 ) ( -0.00090 -0.00087 0.00009 ) =================================================== |S| = 0.18513E-02 pressure = 0.399E-03 au = 0.117E+00 Mbar = 0.117E+02 GPa = 0.116E+06 atm dE/da = 0.00056 dE/db = 0.00024 dE/dc = 0.00010 dE/dalpha = 0.00506 dE/dbeta = 0.00527 dE/dgamma = -0.00426 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261099E+01 main loop : 0.539820E+01 epilogue : 0.395896E+00 total : 0.840509E+01 cputime/step: 0.642643E-01 ( 84 evalulations, 38 linesearches) Time spent doing total step FFTs : 0.314395E+00 0.374280E-02 dot products : 0.115645E+01 0.137673E-01 geodesic : 0.404784E+00 0.481886E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.433771E+00 0.516394E-02 local pseudopotentials : 0.153637E-02 0.182901E-04 non-local pseudopotentials : 0.164498E+00 0.195830E-02 hartree potentials : 0.650620E-02 0.774548E-04 ion-ion interaction : 0.226700E-01 0.269881E-03 structure factors : 0.681254E-02 0.811017E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.293826E+00 0.349793E-02 queue fft : 0.142472E+01 0.169609E-01 queue fft (serial) : 0.337218E+00 0.401450E-02 queue fft (message passing): 0.105832E+01 0.125991E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:48 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 137 -34.39043629 -5.7D-05 0.00527 0.00251 0.00316 0.00962 1574.2 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:48 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4316 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4316 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4316 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.771671E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.958258E-05 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.105360E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.104590E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.135020E-04 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.727850E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.115473E-04 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.821830E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.836095E-05 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.000 -2.973 0.000 > a2=< 0.000 5.817 0.000 > a3=< 0.177 0.007 8.475 > reciprocal: b1=< 1.257 0.000 -0.026 > b2=< 0.642 1.080 -0.014 > b3=< 0.000 0.000 0.741 > lattice: a= 5.817 b= 5.817 c= 8.477 alpha= 89.955 beta= 88.994 gamma= 120.736 volume : 246.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64083806 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.633 0.360 0.172> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.214 0.360 0.181> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.205 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.419 0.000 0.177> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.419 0.000 -0.194> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.205 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.214 0.360 -0.190> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.633 0.360 -0.199> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11275 waves 939 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4162 waves 346 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4168 waves 347 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4172 waves 347 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4159 waves 346 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4159 waves 346 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4181 waves 348 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4158 waves 346 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4177 waves 348 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4151 waves 345 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:50 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438955293E+02 -0.61600E-04 0.19834E-02 20 -0.3438968842E+02 -0.19256E-05 0.13810E-05 30 -0.3438969337E+02 -0.92606E-07 0.75048E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:52 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438969337E+02 ( -0.68779E+01/ion) total orbital energy: -0.2034067069E+01 ( -0.25426E+00/electron) hartree energy : 0.1084293249E+02 ( 0.13554E+01/electron) exc-corr energy : -0.8638121942E+01 ( -0.10798E+01/electron) ion-ion energy : -0.2381975585E+02 ( -0.47640E+01/ion) K.S. kinetic energy : 0.2432562283E+02 ( 0.30407E+01/electron) K.S. V_l energy : -0.1156095367E+02 ( -0.14451E+01/electron) K.S. V_nl energy : -0.1959708406E+01 ( -0.24496E+00/electron) K.S. V_Hart energy : 0.2168586499E+02 ( 0.27107E+01/electron) K.S. V_xc energy : -0.1094518398E+02 ( -0.13681E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1142820096E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.633 0.360 0.172> orbital energies: 0.5861074E-01 ( 1.595eV) occ=1.000 0.4607291E-01 ( 1.254eV) occ=1.000 0.4511993E-01 ( 1.228eV) occ=1.000 0.4207444E-02 ( 0.114eV) occ=1.000 -0.8663433E-01 ( -2.357eV) occ=1.000 -0.8905410E-01 ( -2.423eV) occ=1.000 -0.5295891E+00 ( -14.411eV) occ=1.000 -0.5311523E+00 ( -14.454eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.214 0.360 0.181> orbital energies: 0.9709998E-01 ( 2.642eV) occ=1.000 0.6667899E-01 ( 1.814eV) occ=1.000 0.4842967E-01 ( 1.318eV) occ=1.000 0.2496106E-01 ( 0.679eV) occ=1.000 -0.6239814E-01 ( -1.698eV) occ=1.000 -0.1189098E+00 ( -3.236eV) occ=1.000 -0.5233598E+00 ( -14.241eV) occ=1.000 -0.5500938E+00 ( -14.969eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.205 0.360 0.189> orbital energies: 0.9843807E-01 ( 2.679eV) occ=1.000 0.7144697E-01 ( 1.944eV) occ=1.000 0.5312554E-01 ( 1.446eV) occ=1.000 0.1674787E-01 ( 0.456eV) occ=1.000 -0.6406714E-01 ( -1.743eV) occ=1.000 -0.1158903E+00 ( -3.154eV) occ=1.000 -0.5249514E+00 ( -14.285eV) occ=1.000 -0.5498679E+00 ( -14.963eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.419 0.000 0.177> orbital energies: 0.9623541E-01 ( 2.619eV) occ=1.000 0.6918306E-01 ( 1.883eV) occ=1.000 0.5282843E-01 ( 1.438eV) occ=1.000 0.1979467E-01 ( 0.539eV) occ=1.000 -0.6518756E-01 ( -1.774eV) occ=1.000 -0.1162269E+00 ( -3.163eV) occ=1.000 -0.5240826E+00 ( -14.261eV) occ=1.000 -0.5494437E+00 ( -14.951eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1096179E+00 ( 2.983eV) occ=1.000 0.1063524E+00 ( 2.894eV) occ=1.000 0.8631815E-01 ( 2.349eV) occ=1.000 0.8469024E-01 ( 2.305eV) occ=1.000 -0.3677919E-01 ( -1.001eV) occ=1.000 -0.1402021E+00 ( -3.815eV) occ=1.000 -0.5276809E+00 ( -14.359eV) occ=1.000 -0.5712222E+00 ( -15.544eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.419 0.000 -0.194> orbital energies: 0.9882949E-01 ( 2.689eV) occ=1.000 0.6699176E-01 ( 1.823eV) occ=1.000 0.4685954E-01 ( 1.275eV) occ=1.000 0.2309659E-01 ( 0.628eV) occ=1.000 -0.6171988E-01 ( -1.679eV) occ=1.000 -0.1181484E+00 ( -3.215eV) occ=1.000 -0.5248069E+00 ( -14.281eV) occ=1.000 -0.5488107E+00 ( -14.934eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.205 -0.360 0.181> orbital energies: 0.1002654E+00 ( 2.728eV) occ=1.000 0.6988132E-01 ( 1.902eV) occ=1.000 0.4837897E-01 ( 1.316eV) occ=1.000 0.2200029E-01 ( 0.599eV) occ=1.000 -0.6067579E-01 ( -1.651eV) occ=1.000 -0.1203516E+00 ( -3.275eV) occ=1.000 -0.5233219E+00 ( -14.240eV) occ=1.000 -0.5511640E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.214 0.360 -0.190> orbital energies: 0.9524612E-01 ( 2.592eV) occ=1.000 0.6822404E-01 ( 1.856eV) occ=1.000 0.5337421E-01 ( 1.452eV) occ=1.000 0.1955528E-01 ( 0.532eV) occ=1.000 -0.6503229E-01 ( -1.770eV) occ=1.000 -0.1150455E+00 ( -3.131eV) occ=1.000 -0.5250333E+00 ( -14.287eV) occ=1.000 -0.5487409E+00 ( -14.932eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.633 0.360 -0.199> orbital energies: 0.5873363E-01 ( 1.598eV) occ=1.000 0.4693760E-01 ( 1.277eV) occ=1.000 0.4430503E-01 ( 1.206eV) occ=1.000 0.4174404E-02 ( 0.114eV) occ=1.000 -0.8616842E-01 ( -2.345eV) occ=1.000 -0.8957589E-01 ( -2.438eV) occ=1.000 -0.5288990E+00 ( -14.392eV) occ=1.000 -0.5318273E+00 ( -14.472eV) occ=1.000 Total BAND energy : -0.3438969337E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257601E+01 main loop : 0.205653E+01 epilogue : 0.445226E+00 total : 0.507777E+01 cputime/step: 0.311596E-01 ( 66 evalulations, 30 linesearches) Time spent doing total step FFTs : 0.234242E+00 0.354913E-02 dot products : 0.532641E+00 0.807032E-02 geodesic : 0.256483E+00 0.388611E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.338354E+00 0.512658E-02 local pseudopotentials : 0.121117E-03 0.183510E-05 non-local pseudopotentials : 0.108964E+00 0.165097E-02 hartree potentials : 0.496054E-02 0.751597E-04 ion-ion interaction : 0.538707E-02 0.816222E-04 structure factors : 0.424766E-02 0.643585E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.225747E+00 0.342041E-02 queue fft : 0.111647E+01 0.169162E-01 queue fft (serial) : 0.265679E+00 0.402545E-02 queue fft (message passing): 0.829252E+00 0.125644E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:31:53 2012 <<< Line search: step= 1.00 grad=-2.1D-04 hess= 9.5D-04 energy= -34.389693 mode=bracket new step= 0.11 predicted energy= -34.390447 -------- Step 138 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00059692 0.00019082 0.00006869 2 O 8.0000 0.88331465 1.54355422 1.03972680 3 O 8.0000 1.78755702 -0.04744126 3.44869333 4 H 1.0000 0.88271668 1.52769765 1.98443420 5 H 1.0000 1.78147960 -0.03466354 2.50342622 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.669 -1.536 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.000 -0.048 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.611 beta= 89.694 gamma= 119.919 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.246 0.000 0.000 > b2=< 0.621 1.080 0.011 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:31:53 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4304 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4304 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.290425E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.222796E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.325639E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.301668E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.437494E-05 ( 0.800000E+01) - error(after)= 0.355271E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.333349E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.306525E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.407563E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.283202E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.043 -2.902 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.000 -0.090 8.477 > reciprocal: b1=< 1.246 0.000 0.000 > b2=< 0.621 1.080 0.011 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.477 alpha= 90.611 beta= 89.694 gamma= 119.919 volume : 248.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.64353084 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.360 0.189> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.189> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.185> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.185> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.181> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.360 -0.181> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11393 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4189 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4210 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4203 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:31:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439027856E+02 -0.49191E-04 0.15783E-02 20 -0.3439038902E+02 -0.15267E-05 0.11242E-05 30 -0.3439039289E+02 -0.95762E-07 0.53790E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:31:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439039289E+02 ( -0.68781E+01/ion) total orbital energy: -0.2070255676E+01 ( -0.25878E+00/electron) hartree energy : 0.1089192622E+02 ( 0.13615E+01/electron) exc-corr energy : -0.8632126900E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2373364725E+02 ( -0.47467E+01/ion) K.S. kinetic energy : 0.2430570821E+02 ( 0.30382E+01/electron) K.S. V_l energy : -0.1160252797E+02 ( -0.14503E+01/electron) K.S. V_nl energy : -0.1958724663E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2178385244E+02 ( 0.27230E+01/electron) K.S. V_xc energy : -0.1093756316E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1117006477E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.360 0.189> orbital energies: 0.5654341E-01 ( 1.539eV) occ=1.000 0.4472251E-01 ( 1.217eV) occ=1.000 0.4248266E-01 ( 1.156eV) occ=1.000 0.2071118E-02 ( 0.056eV) occ=1.000 -0.8889454E-01 ( -2.419eV) occ=1.000 -0.9078694E-01 ( -2.470eV) occ=1.000 -0.5320151E+00 ( -14.477eV) occ=1.000 -0.5335999E+00 ( -14.520eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.189> orbital energies: 0.9615346E-01 ( 2.616eV) occ=1.000 0.6510441E-01 ( 1.772eV) occ=1.000 0.4512962E-01 ( 1.228eV) occ=1.000 0.2152944E-01 ( 0.586eV) occ=1.000 -0.6408674E-01 ( -1.744eV) occ=1.000 -0.1204645E+00 ( -3.278eV) occ=1.000 -0.5268192E+00 ( -14.336eV) occ=1.000 -0.5515624E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9402794E-01 ( 2.559eV) occ=1.000 0.6617657E-01 ( 1.801eV) occ=1.000 0.5117835E-01 ( 1.393eV) occ=1.000 0.1533841E-01 ( 0.417eV) occ=1.000 -0.6567376E-01 ( -1.787eV) occ=1.000 -0.1172508E+00 ( -3.191eV) occ=1.000 -0.5270557E+00 ( -14.342eV) occ=1.000 -0.5514149E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.185> orbital energies: 0.9359888E-01 ( 2.547eV) occ=1.000 0.6674631E-01 ( 1.816eV) occ=1.000 0.5104056E-01 ( 1.389eV) occ=1.000 0.1736972E-01 ( 0.473eV) occ=1.000 -0.6763135E-01 ( -1.840eV) occ=1.000 -0.1171795E+00 ( -3.189eV) occ=1.000 -0.5272628E+00 ( -14.348eV) occ=1.000 -0.5512598E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1051738E+00 ( 2.862eV) occ=1.000 0.1044611E+00 ( 2.843eV) occ=1.000 0.8283828E-01 ( 2.254eV) occ=1.000 0.8207760E-01 ( 2.233eV) occ=1.000 -0.3931534E-01 ( -1.070eV) occ=1.000 -0.1414352E+00 ( -3.849eV) occ=1.000 -0.5298265E+00 ( -14.417eV) occ=1.000 -0.5727280E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.185> orbital energies: 0.9569620E-01 ( 2.604eV) occ=1.000 0.6503729E-01 ( 1.770eV) occ=1.000 0.4556740E-01 ( 1.240eV) occ=1.000 0.2200578E-01 ( 0.599eV) occ=1.000 -0.6414747E-01 ( -1.746eV) occ=1.000 -0.1207390E+00 ( -3.286eV) occ=1.000 -0.5263880E+00 ( -14.324eV) occ=1.000 -0.5519528E+00 ( -15.020eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9577499E-01 ( 2.606eV) occ=1.000 0.6470986E-01 ( 1.761eV) occ=1.000 0.4653391E-01 ( 1.266eV) occ=1.000 0.2052386E-01 ( 0.558eV) occ=1.000 -0.6322460E-01 ( -1.720eV) occ=1.000 -0.1209236E+00 ( -3.291eV) occ=1.000 -0.5256133E+00 ( -14.303eV) occ=1.000 -0.5525695E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.181> orbital energies: 0.9382729E-01 ( 2.553eV) occ=1.000 0.6702615E-01 ( 1.824eV) occ=1.000 0.5086983E-01 ( 1.384eV) occ=1.000 0.1748990E-01 ( 0.476eV) occ=1.000 -0.6767653E-01 ( -1.842eV) occ=1.000 -0.1175573E+00 ( -3.199eV) occ=1.000 -0.5270101E+00 ( -14.341eV) occ=1.000 -0.5514353E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.360 -0.181> orbital energies: 0.5650709E-01 ( 1.538eV) occ=1.000 0.4447352E-01 ( 1.210eV) occ=1.000 0.4272988E-01 ( 1.163eV) occ=1.000 0.2086756E-02 ( 0.057eV) occ=1.000 -0.8906190E-01 ( -2.424eV) occ=1.000 -0.9059473E-01 ( -2.465eV) occ=1.000 -0.5321818E+00 ( -14.482eV) occ=1.000 -0.5334355E+00 ( -14.516eV) occ=1.000 Total BAND energy : -0.3439039289E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 -0.00005) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00003 0.00001 0.00035 ) 2 O ( 0.00033 -0.00008 -0.00039 ) 3 O ( -0.00037 0.00006 -0.00016 ) 4 H ( 0.00012 0.00007 0.00035 ) 5 H ( -0.00007 -0.00006 0.00012 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.847964E-03 |F|/nion = 0.169593E-03 max|Fatom|= 0.516585E-03 ( 0.027eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4304 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4304 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00047 0.00038 -0.00034 ) ( 0.00017 0.00011 -0.00020 ) ( -0.00058 -0.00058 0.00006 ) =================================================== |S| = 0.11095E-02 pressure = 0.210E-03 au = 0.619E-01 Mbar = 0.619E+01 GPa = 0.611E+05 atm dE/da = 0.00032 dE/db = 0.00011 dE/dc = 0.00006 dE/dalpha = 0.00337 dE/dbeta = 0.00335 dE/dgamma = -0.00220 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259995E+01 main loop : 0.482824E+01 epilogue : 0.466193E+00 total : 0.789438E+01 cputime/step: 0.742806E-01 ( 65 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.250883E+00 0.385973E-02 dot products : 0.898182E+00 0.138182E-01 geodesic : 0.237887E+00 0.365979E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.337615E+00 0.519408E-02 local pseudopotentials : 0.152040E-02 0.233907E-04 non-local pseudopotentials : 0.133102E+00 0.204773E-02 hartree potentials : 0.513244E-02 0.789606E-04 ion-ion interaction : 0.209053E-01 0.321619E-03 structure factors : 0.485989E-02 0.747676E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.230220E+00 0.354184E-02 queue fft : 0.110361E+01 0.169787E-01 queue fft (serial) : 0.260631E+00 0.400971E-02 queue fft (message passing): 0.821612E+00 0.126402E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:01 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 138 -34.39039289 4.3D-05 0.00337 0.00179 0.00059 0.00173 1587.2 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:01 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4296 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4296 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4296 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.229746E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.246575E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.291246E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.183799E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.219510E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.121727E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.377289E-05 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.198730E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.221314E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.034 -2.917 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.067 -0.050 8.477 > reciprocal: b1=< 1.248 0.000 -0.010 > b2=< 0.626 1.080 0.001 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.337 beta= 89.440 gamma= 120.086 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64297457 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.182> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.182> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.189> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.185> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.188> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11371 waves 947 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4178 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4192 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4193 waves 349 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4198 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4179 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:03 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439029034E+02 -0.54518E-05 0.15998E-03 20 -0.3439030242E+02 -0.16265E-06 0.99599E-07 30 -0.3439030262E+02 -0.84902E-07 0.45994E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:05 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439030262E+02 ( -0.68781E+01/ion) total orbital energy: -0.2063217067E+01 ( -0.25790E+00/electron) hartree energy : 0.1088191673E+02 ( 0.13602E+01/electron) exc-corr energy : -0.8633312153E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2375092934E+02 ( -0.47502E+01/ion) K.S. kinetic energy : 0.2430968644E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159387433E+02 ( -0.14492E+01/electron) K.S. V_nl energy : -0.1959029879E+01 ( -0.24488E+00/electron) K.S. V_Hart energy : 0.2176383346E+02 ( 0.27205E+01/electron) K.S. V_xc energy : -0.1093907267E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122245413E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.182> orbital energies: 0.5691387E-01 ( 1.549eV) occ=1.000 0.4480111E-01 ( 1.219eV) occ=1.000 0.4319386E-01 ( 1.175eV) occ=1.000 0.2504943E-02 ( 0.068eV) occ=1.000 -0.8848521E-01 ( -2.408eV) occ=1.000 -0.9040319E-01 ( -2.460eV) occ=1.000 -0.5316619E+00 ( -14.467eV) occ=1.000 -0.5330077E+00 ( -14.504eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.186> orbital energies: 0.9611866E-01 ( 2.616eV) occ=1.000 0.6537016E-01 ( 1.779eV) occ=1.000 0.4596120E-01 ( 1.251eV) occ=1.000 0.2244153E-01 ( 0.611eV) occ=1.000 -0.6383829E-01 ( -1.737eV) occ=1.000 -0.1202543E+00 ( -3.272eV) occ=1.000 -0.5259684E+00 ( -14.312eV) occ=1.000 -0.5514387E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9491009E-01 ( 2.583eV) occ=1.000 0.6722460E-01 ( 1.829eV) occ=1.000 0.5155829E-01 ( 1.403eV) occ=1.000 0.1560153E-01 ( 0.425eV) occ=1.000 -0.6535455E-01 ( -1.778eV) occ=1.000 -0.1170055E+00 ( -3.184eV) occ=1.000 -0.5266413E+00 ( -14.331eV) occ=1.000 -0.5511209E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.182> orbital energies: 0.9420775E-01 ( 2.564eV) occ=1.000 0.6734588E-01 ( 1.833eV) occ=1.000 0.5131310E-01 ( 1.396eV) occ=1.000 0.1786707E-01 ( 0.486eV) occ=1.000 -0.6718505E-01 ( -1.828eV) occ=1.000 -0.1171377E+00 ( -3.188eV) occ=1.000 -0.5265431E+00 ( -14.328eV) occ=1.000 -0.5509809E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1059604E+00 ( 2.883eV) occ=1.000 0.1049119E+00 ( 2.855eV) occ=1.000 0.8321932E-01 ( 2.265eV) occ=1.000 0.8289368E-01 ( 2.256eV) occ=1.000 -0.3882598E-01 ( -1.057eV) occ=1.000 -0.1412014E+00 ( -3.842eV) occ=1.000 -0.5294135E+00 ( -14.406eV) occ=1.000 -0.5724348E+00 ( -15.577eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.189> orbital energies: 0.9649665E-01 ( 2.626eV) occ=1.000 0.6544579E-01 ( 1.781eV) occ=1.000 0.4560809E-01 ( 1.241eV) occ=1.000 0.2201799E-01 ( 0.599eV) occ=1.000 -0.6360852E-01 ( -1.731eV) occ=1.000 -0.1201558E+00 ( -3.270eV) occ=1.000 -0.5262524E+00 ( -14.320eV) occ=1.000 -0.5511904E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9667857E-01 ( 2.631eV) occ=1.000 0.6576010E-01 ( 1.789eV) occ=1.000 0.4687686E-01 ( 1.276eV) occ=1.000 0.2078584E-01 ( 0.566eV) occ=1.000 -0.6272005E-01 ( -1.707eV) occ=1.000 -0.1208036E+00 ( -3.287eV) occ=1.000 -0.5251819E+00 ( -14.291eV) occ=1.000 -0.5522863E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.185> orbital energies: 0.9398790E-01 ( 2.558eV) occ=1.000 0.6712237E-01 ( 1.827eV) occ=1.000 0.5142338E-01 ( 1.399eV) occ=1.000 0.1786516E-01 ( 0.486eV) occ=1.000 -0.6713104E-01 ( -1.827eV) occ=1.000 -0.1169257E+00 ( -3.182eV) occ=1.000 -0.5267438E+00 ( -14.334eV) occ=1.000 -0.5508274E+00 ( -14.989eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.188> orbital energies: 0.5695024E-01 ( 1.550eV) occ=1.000 0.4505950E-01 ( 1.226eV) occ=1.000 0.4294355E-01 ( 1.169eV) occ=1.000 0.2490701E-02 ( 0.068eV) occ=1.000 -0.8845512E-01 ( -2.407eV) occ=1.000 -0.9045639E-01 ( -2.461eV) occ=1.000 -0.5315145E+00 ( -14.463eV) occ=1.000 -0.5331531E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439030262E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.264959E+01 main loop : 0.154900E+01 epilogue : 0.473062E+00 total : 0.467166E+01 cputime/step: 0.303725E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.188305E+00 0.369225E-02 dot products : 0.373052E+00 0.731475E-02 geodesic : 0.143163E+00 0.280712E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.262629E+00 0.514959E-02 local pseudopotentials : 0.123024E-03 0.241224E-05 non-local pseudopotentials : 0.852685E-01 0.167193E-02 hartree potentials : 0.386643E-02 0.758124E-04 ion-ion interaction : 0.542903E-02 0.106452E-03 structure factors : 0.342869E-02 0.672293E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.175268E+00 0.343663E-02 queue fft : 0.868001E+00 0.170196E-01 queue fft (serial) : 0.205344E+00 0.402636E-02 queue fft (message passing): 0.644861E+00 0.126443E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:05 2012 <<< Line search: step= 0.50 grad=-7.4D-05 hess= 5.1D-04 energy= -34.390303 mode=bracket new step= 0.07 predicted energy= -34.390396 -------- Step 139 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00059515 0.00018996 0.00005514 2 O 8.0000 0.88423438 1.54389883 1.03969042 3 O 8.0000 1.79106595 -0.04579985 3.44864498 4 H 1.0000 0.88475276 1.52869560 1.98439227 5 H 1.0000 1.78389673 -0.03364325 2.50337764 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.668 -1.537 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.005 -0.045 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.571 beta= 89.657 gamma= 119.943 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.246 0.000 -0.001 > b2=< 0.622 1.080 0.010 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.902561E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.944309E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.147681E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.953272E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.656934E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.108947E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.136452E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.154215E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.123628E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.042 -2.904 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.010 -0.084 8.477 > reciprocal: b1=< 1.246 0.000 -0.001 > b2=< 0.622 1.080 0.010 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.477 alpha= 90.571 beta= 89.657 gamma= 119.943 volume : 248.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.64344701 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.188> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.189> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.185> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.182> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4183 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439037401E+02 -0.40267E-05 0.11725E-03 20 -0.3439038272E+02 -0.11797E-06 0.71025E-07 30 -0.3439038280E+02 -0.86067E-07 0.10650E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:09 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038280E+02 ( -0.68781E+01/ion) total orbital energy: -0.2069265697E+01 ( -0.25866E+00/electron) hartree energy : 0.1089046108E+02 ( 0.13613E+01/electron) exc-corr energy : -0.8632291118E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2373613726E+02 ( -0.47472E+01/ion) K.S. kinetic energy : 0.2430623874E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1160124467E+02 ( -0.14502E+01/electron) K.S. V_nl energy : -0.1958747626E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2178092217E+02 ( 0.27226E+01/electron) K.S. V_xc energy : -0.1093777235E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1117755200E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.188> orbital energies: 0.5659440E-01 ( 1.540eV) occ=1.000 0.4472943E-01 ( 1.217eV) occ=1.000 0.4259121E-01 ( 1.159eV) occ=1.000 0.2133892E-02 ( 0.058eV) occ=1.000 -0.8883856E-01 ( -2.417eV) occ=1.000 -0.9072966E-01 ( -2.469eV) occ=1.000 -0.5319700E+00 ( -14.476eV) occ=1.000 -0.5335113E+00 ( -14.518eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.189> orbital energies: 0.9614477E-01 ( 2.616eV) occ=1.000 0.6513816E-01 ( 1.773eV) occ=1.000 0.4525240E-01 ( 1.231eV) occ=1.000 0.2166304E-01 ( 0.589eV) occ=1.000 -0.6405042E-01 ( -1.743eV) occ=1.000 -0.1204380E+00 ( -3.277eV) occ=1.000 -0.5266982E+00 ( -14.332eV) occ=1.000 -0.5515457E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9414763E-01 ( 2.562eV) occ=1.000 0.6632140E-01 ( 1.805eV) occ=1.000 0.5123321E-01 ( 1.394eV) occ=1.000 0.1537203E-01 ( 0.418eV) occ=1.000 -0.6563218E-01 ( -1.786eV) occ=1.000 -0.1172170E+00 ( -3.190eV) occ=1.000 -0.5269980E+00 ( -14.340eV) occ=1.000 -0.5513737E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.185> orbital energies: 0.9368349E-01 ( 2.549eV) occ=1.000 0.6683107E-01 ( 1.819eV) occ=1.000 0.5107509E-01 ( 1.390eV) occ=1.000 0.1743823E-01 ( 0.475eV) occ=1.000 -0.6756778E-01 ( -1.839eV) occ=1.000 -0.1171763E+00 ( -3.189eV) occ=1.000 -0.5271609E+00 ( -14.345eV) occ=1.000 -0.5512207E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1052394E+00 ( 2.864eV) occ=1.000 0.1045600E+00 ( 2.845eV) occ=1.000 0.8288757E-01 ( 2.256eV) occ=1.000 0.8219396E-01 ( 2.237eV) occ=1.000 -0.3924623E-01 ( -1.068eV) occ=1.000 -0.1414045E+00 ( -3.848eV) occ=1.000 -0.5297694E+00 ( -14.416eV) occ=1.000 -0.5726863E+00 ( -15.584eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.186> orbital energies: 0.9581204E-01 ( 2.607eV) occ=1.000 0.6509532E-01 ( 1.771eV) occ=1.000 0.4556774E-01 ( 1.240eV) occ=1.000 0.2200199E-01 ( 0.599eV) occ=1.000 -0.6407440E-01 ( -1.744eV) occ=1.000 -0.1206587E+00 ( -3.283eV) occ=1.000 -0.5263709E+00 ( -14.323eV) occ=1.000 -0.5518439E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.181> orbital energies: 0.9590741E-01 ( 2.610eV) occ=1.000 0.6486487E-01 ( 1.765eV) occ=1.000 0.4658175E-01 ( 1.268eV) occ=1.000 0.2056299E-01 ( 0.560eV) occ=1.000 -0.6314740E-01 ( -1.718eV) occ=1.000 -0.1209039E+00 ( -3.290eV) occ=1.000 -0.5255532E+00 ( -14.301eV) occ=1.000 -0.5525287E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.182> orbital energies: 0.9385013E-01 ( 2.554eV) occ=1.000 0.6704005E-01 ( 1.824eV) occ=1.000 0.5094654E-01 ( 1.386eV) occ=1.000 0.1753926E-01 ( 0.477eV) occ=1.000 -0.6759397E-01 ( -1.839eV) occ=1.000 -0.1174675E+00 ( -3.196eV) occ=1.000 -0.5269736E+00 ( -14.340eV) occ=1.000 -0.5513483E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.182> orbital energies: 0.5656727E-01 ( 1.539eV) occ=1.000 0.4455193E-01 ( 1.212eV) occ=1.000 0.4276590E-01 ( 1.164eV) occ=1.000 0.2145957E-02 ( 0.058eV) occ=1.000 -0.8897333E-01 ( -2.421eV) occ=1.000 -0.9057170E-01 ( -2.465eV) occ=1.000 -0.5320953E+00 ( -14.479eV) occ=1.000 -0.5333873E+00 ( -14.514eV) occ=1.000 Total BAND energy : -0.3439038280E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 -0.00007) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 0.00036 ) 2 O ( 0.00023 -0.00012 -0.00037 ) 3 O ( -0.00026 0.00010 -0.00019 ) 4 H ( 0.00009 0.00005 0.00037 ) 5 H ( -0.00005 -0.00004 0.00013 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.788118E-03 |F|/nion = 0.157624E-03 max|Fatom|= 0.452046E-03 ( 0.023eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4303 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4303 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00036 0.00030 -0.00025 ) ( 0.00015 0.00010 -0.00016 ) ( -0.00042 -0.00044 0.00004 ) =================================================== |S| = 0.84773E-03 pressure = 0.167E-03 au = 0.491E-01 Mbar = 0.491E+01 GPa = 0.485E+05 atm dE/da = 0.00024 dE/db = 0.00010 dE/dc = 0.00004 dE/dalpha = 0.00257 dE/dbeta = 0.00246 dE/dgamma = -0.00178 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262376E+01 main loop : 0.421291E+01 epilogue : 0.452808E+00 total : 0.728947E+01 cputime/step: 0.859778E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.187480E+00 0.382613E-02 dot products : 0.758547E+00 0.154805E-01 geodesic : 0.138223E+00 0.282088E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.255935E+00 0.522317E-02 local pseudopotentials : 0.153112E-02 0.312474E-04 non-local pseudopotentials : 0.107936E+00 0.220277E-02 hartree potentials : 0.377107E-02 0.769605E-04 ion-ion interaction : 0.209579E-01 0.427713E-03 structure factors : 0.397489E-02 0.811201E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.177220E+00 0.361673E-02 queue fft : 0.834136E+00 0.170232E-01 queue fft (serial) : 0.197283E+00 0.402619E-02 queue fft (message passing): 0.620002E+00 0.126531E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:13 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 139 -34.39038280 1.0D-05 0.00314 0.00162 0.00023 0.00070 1599.2 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:13 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.109550E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.121865E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.032 -0.069 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.467 beta= 89.579 gamma= 120.022 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64318334 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4182 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:15 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038416E+02 -0.71268E-06 0.21620E-04 20 -0.3439038538E+02 -0.94269E-07 0.69448E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038538E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065951387E+01 ( -0.25824E+00/electron) hartree energy : 0.1088582874E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632857767E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374424032E+02 ( -0.47488E+01/ion) K.S. kinetic energy : 0.2430824393E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159735753E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958973078E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2177165748E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093849284E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120264373E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5676939E-01 ( 1.545eV) occ=1.000 0.4478593E-01 ( 1.219eV) occ=1.000 0.4290250E-01 ( 1.167eV) occ=1.000 0.2330294E-02 ( 0.063eV) occ=1.000 -0.8863880E-01 ( -2.412eV) occ=1.000 -0.9055936E-01 ( -2.464eV) occ=1.000 -0.5317875E+00 ( -14.471eV) occ=1.000 -0.5332405E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9617633E-01 ( 2.617eV) occ=1.000 0.6526708E-01 ( 1.776eV) occ=1.000 0.4559382E-01 ( 1.241eV) occ=1.000 0.2202982E-01 ( 0.599eV) occ=1.000 -0.6391909E-01 ( -1.739eV) occ=1.000 -0.1203152E+00 ( -3.274eV) occ=1.000 -0.5263361E+00 ( -14.322eV) occ=1.000 -0.5514452E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9455165E-01 ( 2.573eV) occ=1.000 0.6681076E-01 ( 1.818eV) occ=1.000 0.5140974E-01 ( 1.399eV) occ=1.000 0.1551117E-01 ( 0.422eV) occ=1.000 -0.6549721E-01 ( -1.782eV) occ=1.000 -0.1171008E+00 ( -3.187eV) occ=1.000 -0.5267973E+00 ( -14.335eV) occ=1.000 -0.5512314E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9393903E-01 ( 2.556eV) occ=1.000 0.6707941E-01 ( 1.825eV) occ=1.000 0.5122019E-01 ( 1.394eV) occ=1.000 0.1766172E-01 ( 0.481eV) occ=1.000 -0.6734808E-01 ( -1.833eV) occ=1.000 -0.1171172E+00 ( -3.187eV) occ=1.000 -0.5268499E+00 ( -14.336eV) occ=1.000 -0.5510624E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055740E+00 ( 2.873eV) occ=1.000 0.1047992E+00 ( 2.852eV) occ=1.000 0.8305911E-01 ( 2.260eV) occ=1.000 0.8258700E-01 ( 2.247eV) occ=1.000 -0.3901555E-01 ( -1.062eV) occ=1.000 -0.1412948E+00 ( -3.845eV) occ=1.000 -0.5295716E+00 ( -14.410eV) occ=1.000 -0.5725434E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613452E-01 ( 2.616eV) occ=1.000 0.6528337E-01 ( 1.776eV) occ=1.000 0.4564748E-01 ( 1.242eV) occ=1.000 0.2206458E-01 ( 0.600eV) occ=1.000 -0.6383664E-01 ( -1.737eV) occ=1.000 -0.1204067E+00 ( -3.276eV) occ=1.000 -0.5262534E+00 ( -14.320eV) occ=1.000 -0.5515248E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9632822E-01 ( 2.621eV) occ=1.000 0.6534146E-01 ( 1.778eV) occ=1.000 0.4673126E-01 ( 1.272eV) occ=1.000 0.2068647E-01 ( 0.563eV) occ=1.000 -0.6290815E-01 ( -1.712eV) occ=1.000 -0.1208507E+00 ( -3.289eV) occ=1.000 -0.5253549E+00 ( -14.296eV) occ=1.000 -0.5523835E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9395289E-01 ( 2.557eV) occ=1.000 0.6711181E-01 ( 1.826eV) occ=1.000 0.5119582E-01 ( 1.393eV) occ=1.000 0.1771950E-01 ( 0.482eV) occ=1.000 -0.6733767E-01 ( -1.832eV) occ=1.000 -0.1172040E+00 ( -3.189eV) occ=1.000 -0.5268161E+00 ( -14.336eV) occ=1.000 -0.5510774E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5676793E-01 ( 1.545eV) occ=1.000 0.4478035E-01 ( 1.219eV) occ=1.000 0.4291320E-01 ( 1.168eV) occ=1.000 0.2339274E-02 ( 0.064eV) occ=1.000 -0.8870331E-01 ( -2.414eV) occ=1.000 -0.9048176E-01 ( -2.462eV) occ=1.000 -0.5318085E+00 ( -14.471eV) occ=1.000 -0.5332188E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439038538E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261569E+01 main loop : 0.103973E+01 epilogue : 0.480705E+00 total : 0.413613E+01 cputime/step: 0.305803E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.126673E+00 0.372568E-02 dot products : 0.322904E+00 0.949718E-02 geodesic : 0.971451E-01 0.285721E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.175446E+00 0.516017E-02 local pseudopotentials : 0.123024E-03 0.361835E-05 non-local pseudopotentials : 0.572622E-01 0.168418E-02 hartree potentials : 0.264406E-02 0.777665E-04 ion-ion interaction : 0.360203E-02 0.105942E-03 structure factors : 0.240731E-02 0.708032E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.119375E+00 0.351104E-02 queue fft : 0.578414E+00 0.170122E-01 queue fft (serial) : 0.136009E+00 0.400027E-02 queue fft (message passing): 0.430781E+00 0.126700E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:17 2012 <<< Line search: step= 0.25 grad=-4.2D-05 hess= 1.3D-04 energy= -34.390385 mode=downhill new step= 0.17 predicted energy= -34.390386 -------- Step 140 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00059739 0.00019072 0.00007123 2 O 8.0000 0.88551137 1.54427220 1.03963507 3 O 8.0000 1.79604662 -0.04324418 3.44857996 4 H 1.0000 0.88770130 1.53022742 1.98435965 5 H 1.0000 1.78726546 -0.03219966 2.50333832 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.667 -1.539 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.013 -0.039 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.502 beta= 89.605 gamma= 119.995 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.004 > b2=< 0.623 1.080 0.008 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:17 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.121499E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.039 -2.909 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.025 -0.074 8.477 > reciprocal: b1=< 1.247 0.000 -0.004 > b2=< 0.623 1.080 0.008 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.477 alpha= 90.502 beta= 89.605 gamma= 119.995 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64327187 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.187> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4183 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:19 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038607E+02 -0.58972E-07 0.25022E-05 20 -0.3439038611E+02 -0.40153E-07 0.12530E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038611E+02 ( -0.68781E+01/ion) total orbital energy: -0.2067083510E+01 ( -0.25839E+00/electron) hartree energy : 0.1088738819E+02 ( 0.13609E+01/electron) exc-corr energy : -0.8632662686E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374149733E+02 ( -0.47483E+01/ion) K.S. kinetic energy : 0.2430754700E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159863610E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1958909298E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177477637E+02 ( 0.27218E+01/electron) K.S. V_xc energy : -0.1093824560E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119411442E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.187> orbital energies: 0.5670943E-01 ( 1.543eV) occ=1.000 0.4476712E-01 ( 1.218eV) occ=1.000 0.4279791E-01 ( 1.165eV) occ=1.000 0.2265507E-02 ( 0.062eV) occ=1.000 -0.8870654E-01 ( -2.414eV) occ=1.000 -0.9061653E-01 ( -2.466eV) occ=1.000 -0.5318503E+00 ( -14.472eV) occ=1.000 -0.5333315E+00 ( -14.513eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.188> orbital energies: 0.9616397E-01 ( 2.617eV) occ=1.000 0.6522273E-01 ( 1.775eV) occ=1.000 0.4547621E-01 ( 1.237eV) occ=1.000 0.2190474E-01 ( 0.596eV) occ=1.000 -0.6396432E-01 ( -1.741eV) occ=1.000 -0.1203573E+00 ( -3.275eV) occ=1.000 -0.5264590E+00 ( -14.326eV) occ=1.000 -0.5514794E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9441273E-01 ( 2.569eV) occ=1.000 0.6664299E-01 ( 1.813eV) occ=1.000 0.5135026E-01 ( 1.397eV) occ=1.000 0.1546408E-01 ( 0.421eV) occ=1.000 -0.6554281E-01 ( -1.784eV) occ=1.000 -0.1171405E+00 ( -3.188eV) occ=1.000 -0.5268656E+00 ( -14.337eV) occ=1.000 -0.5512796E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9385193E-01 ( 2.554eV) occ=1.000 0.6699486E-01 ( 1.823eV) occ=1.000 0.5116915E-01 ( 1.392eV) occ=1.000 0.1758454E-01 ( 0.479eV) occ=1.000 -0.6742225E-01 ( -1.835eV) occ=1.000 -0.1171379E+00 ( -3.188eV) occ=1.000 -0.5269555E+00 ( -14.339eV) occ=1.000 -0.5511159E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054480E+00 ( 2.869eV) occ=1.000 0.1047286E+00 ( 2.850eV) occ=1.000 0.8300058E-01 ( 2.259eV) occ=1.000 0.8245259E-01 ( 2.244eV) occ=1.000 -0.3909400E-01 ( -1.064eV) occ=1.000 -0.1413322E+00 ( -3.846eV) occ=1.000 -0.5296390E+00 ( -14.412eV) occ=1.000 -0.5725917E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9602478E-01 ( 2.613eV) occ=1.000 0.6521921E-01 ( 1.775eV) occ=1.000 0.4561897E-01 ( 1.241eV) occ=1.000 0.2204168E-01 ( 0.600eV) occ=1.000 -0.6391783E-01 ( -1.739eV) occ=1.000 -0.1204919E+00 ( -3.279eV) occ=1.000 -0.5262935E+00 ( -14.321eV) occ=1.000 -0.5516327E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9618366E-01 ( 2.617eV) occ=1.000 0.6517833E-01 ( 1.774eV) occ=1.000 0.4668085E-01 ( 1.270eV) occ=1.000 0.2064449E-01 ( 0.562eV) occ=1.000 -0.6298939E-01 ( -1.714eV) occ=1.000 -0.1208688E+00 ( -3.289eV) occ=1.000 -0.5254224E+00 ( -14.298eV) occ=1.000 -0.5524327E+00 ( -15.033eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9391708E-01 ( 2.556eV) occ=1.000 0.6708609E-01 ( 1.826eV) occ=1.000 0.5110922E-01 ( 1.391eV) occ=1.000 0.1765734E-01 ( 0.480eV) occ=1.000 -0.6742687E-01 ( -1.835eV) occ=1.000 -0.1172947E+00 ( -3.192eV) occ=1.000 -0.5268699E+00 ( -14.337eV) occ=1.000 -0.5511692E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.184> orbital energies: 0.5669928E-01 ( 1.543eV) occ=1.000 0.4470201E-01 ( 1.216eV) occ=1.000 0.4286331E-01 ( 1.166eV) occ=1.000 0.2273830E-02 ( 0.062eV) occ=1.000 -0.8879743E-01 ( -2.416eV) occ=1.000 -0.9051281E-01 ( -2.463eV) occ=1.000 -0.5319081E+00 ( -14.474eV) occ=1.000 -0.5332739E+00 ( -14.511eV) occ=1.000 Total BAND energy : -0.3439038611E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00007) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 0.00033 ) 2 O ( 0.00021 -0.00014 -0.00030 ) 3 O ( -0.00025 0.00013 -0.00022 ) 4 H ( 0.00007 0.00000 0.00035 ) 5 H ( -0.00003 0.00000 0.00013 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.733924E-03 |F|/nion = 0.146785E-03 max|Fatom|= 0.394713E-03 ( 0.020eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4302 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4302 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00014 0.00011 -0.00010 ) ( 0.00005 0.00002 -0.00007 ) ( -0.00018 -0.00019 0.00001 ) =================================================== |S| = 0.34315E-03 pressure = 0.578E-04 au = 0.170E-01 Mbar = 0.170E+01 GPa = 0.168E+05 atm dE/da = 0.00009 dE/db = 0.00002 dE/dc = 0.00001 dE/dalpha = 0.00111 dE/dbeta = 0.00103 dE/dgamma = -0.00064 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261610E+01 main loop : 0.384967E+01 epilogue : 0.470085E+00 total : 0.693585E+01 cputime/step: 0.142580E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.109667E+00 0.406173E-02 dot products : 0.642378E+00 0.237918E-01 geodesic : 0.727773E-01 0.269545E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143511E+00 0.531522E-02 local pseudopotentials : 0.152183E-02 0.563639E-04 non-local pseudopotentials : 0.716918E-01 0.265525E-02 hartree potentials : 0.209045E-02 0.774242E-04 ion-ion interaction : 0.191321E-01 0.708598E-03 structure factors : 0.266645E-02 0.987574E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101961E+00 0.377634E-02 queue fft : 0.460278E+00 0.170473E-01 queue fft (serial) : 0.108079E+00 0.400291E-02 queue fft (message passing): 0.342965E+00 0.127024E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:24 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 140 -34.39038611 -3.3D-06 0.00298 0.00133 0.00038 0.00120 1610.3 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:24 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.110517E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.154012E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.110143E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.122241E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.047 -0.055 8.477 > reciprocal: b1=< 1.248 0.000 -0.007 > b2=< 0.625 1.080 0.003 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.369 beta= 89.538 gamma= 120.049 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64310202 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4182 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038140E+02 -0.95428E-06 0.36037E-04 20 -0.3439038346E+02 -0.83351E-07 0.24038E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038346E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064598095E+01 ( -0.25807E+00/electron) hartree energy : 0.1088388398E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8633004177E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374757404E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2430864007E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159563326E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1958867417E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2176776797E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093867683E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121169072E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.184> orbital energies: 0.5683453E-01 ( 1.547eV) occ=1.000 0.4472425E-01 ( 1.217eV) occ=1.000 0.4310664E-01 ( 1.173eV) occ=1.000 0.2397999E-02 ( 0.065eV) occ=1.000 -0.8860867E-01 ( -2.411eV) occ=1.000 -0.9042745E-01 ( -2.461eV) occ=1.000 -0.5317436E+00 ( -14.470eV) occ=1.000 -0.5330799E+00 ( -14.506eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.186> orbital energies: 0.9612751E-01 ( 2.616eV) occ=1.000 0.6530334E-01 ( 1.777eV) occ=1.000 0.4579984E-01 ( 1.246eV) occ=1.000 0.2222603E-01 ( 0.605eV) occ=1.000 -0.6387537E-01 ( -1.738eV) occ=1.000 -0.1202933E+00 ( -3.273eV) occ=1.000 -0.5261246E+00 ( -14.317eV) occ=1.000 -0.5514441E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9468584E-01 ( 2.577eV) occ=1.000 0.6699350E-01 ( 1.823eV) occ=1.000 0.5147035E-01 ( 1.401eV) occ=1.000 0.1563750E-01 ( 0.426eV) occ=1.000 -0.6550501E-01 ( -1.782eV) occ=1.000 -0.1170371E+00 ( -3.185eV) occ=1.000 -0.5267057E+00 ( -14.333eV) occ=1.000 -0.5511562E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9407995E-01 ( 2.560eV) occ=1.000 0.6719419E-01 ( 1.828eV) occ=1.000 0.5125346E-01 ( 1.395eV) occ=1.000 0.1771146E-01 ( 0.482eV) occ=1.000 -0.6719959E-01 ( -1.829eV) occ=1.000 -0.1171421E+00 ( -3.188eV) occ=1.000 -0.5266846E+00 ( -14.332eV) occ=1.000 -0.5510103E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057195E+00 ( 2.877eV) occ=1.000 0.1048662E+00 ( 2.854eV) occ=1.000 0.8310984E-01 ( 2.262eV) occ=1.000 0.8272997E-01 ( 2.251eV) occ=1.000 -0.3890471E-01 ( -1.059eV) occ=1.000 -0.1412432E+00 ( -3.843eV) occ=1.000 -0.5294825E+00 ( -14.408eV) occ=1.000 -0.5724715E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.188> orbital energies: 0.9631837E-01 ( 2.621eV) occ=1.000 0.6535758E-01 ( 1.778eV) occ=1.000 0.4567062E-01 ( 1.243eV) occ=1.000 0.2198398E-01 ( 0.598eV) occ=1.000 -0.6371432E-01 ( -1.734eV) occ=1.000 -0.1202705E+00 ( -3.273eV) occ=1.000 -0.5262267E+00 ( -14.319eV) occ=1.000 -0.5513576E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9648212E-01 ( 2.625eV) occ=1.000 0.6550680E-01 ( 1.783eV) occ=1.000 0.4675381E-01 ( 1.272eV) occ=1.000 0.2076799E-01 ( 0.565eV) occ=1.000 -0.6280615E-01 ( -1.709eV) occ=1.000 -0.1208185E+00 ( -3.288eV) occ=1.000 -0.5252918E+00 ( -14.294eV) occ=1.000 -0.5522845E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9396333E-01 ( 2.557eV) occ=1.000 0.6709457E-01 ( 1.826eV) occ=1.000 0.5131648E-01 ( 1.396eV) occ=1.000 0.1776894E-01 ( 0.484eV) occ=1.000 -0.6721197E-01 ( -1.829eV) occ=1.000 -0.1170546E+00 ( -3.185eV) occ=1.000 -0.5267776E+00 ( -14.334eV) occ=1.000 -0.5509328E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.186> orbital energies: 0.5685053E-01 ( 1.547eV) occ=1.000 0.4485222E-01 ( 1.221eV) occ=1.000 0.4298923E-01 ( 1.170eV) occ=1.000 0.2404107E-02 ( 0.065eV) occ=1.000 -0.8859774E-01 ( -2.411eV) occ=1.000 -0.9043814E-01 ( -2.461eV) occ=1.000 -0.5316741E+00 ( -14.468eV) occ=1.000 -0.5331475E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439038346E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261778E+01 main loop : 0.115394E+01 epilogue : 0.484128E+00 total : 0.425585E+01 cputime/step: 0.303669E-01 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.139067E+00 0.365965E-02 dot products : 0.340773E+00 0.896772E-02 geodesic : 0.109994E+00 0.289458E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.194803E+00 0.512639E-02 local pseudopotentials : 0.126123E-03 0.331904E-05 non-local pseudopotentials : 0.637228E-01 0.167692E-02 hartree potentials : 0.296497E-02 0.780256E-04 ion-ion interaction : 0.360203E-02 0.947902E-04 structure factors : 0.266361E-02 0.700950E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.131444E+00 0.345905E-02 queue fft : 0.642932E+00 0.169193E-01 queue fft (serial) : 0.152455E+00 0.401198E-02 queue fft (message passing): 0.477454E+00 0.125646E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:28 2012 <<< Line search: step= 0.70 grad=-8.2D-06 hess= 1.7D-05 energy= -34.390383 mode=bracket new step= 0.24 predicted energy= -34.390387 -------- Step 141 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00061107 0.00019908 0.00021770 2 O 8.0000 0.88645835 1.54466266 1.03959173 3 O 8.0000 1.79871046 -0.04087602 3.44859906 4 H 1.0000 0.88946614 1.53151389 1.98447498 5 H 1.0000 1.78924410 -0.03064977 2.50344767 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.017 -0.036 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.457 beta= 89.582 gamma= 120.014 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:28 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4300 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.117939E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.117665E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.910 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.032 -0.068 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.457 beta= 89.582 gamma= 120.014 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64321296 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4182 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038506E+02 -0.42140E-06 0.15703E-04 20 -0.3439038573E+02 -0.82557E-07 0.55879E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:32 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038573E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066267504E+01 ( -0.25828E+00/electron) hartree energy : 0.1088616044E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632770484E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374356936E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430787019E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159758815E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958879926E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2177232087E+02 ( 0.27215E+01/electron) K.S. V_xc energy : -0.1093838206E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120019667E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5674844E-01 ( 1.544eV) occ=1.000 0.4475065E-01 ( 1.218eV) occ=1.000 0.4289941E-01 ( 1.167eV) occ=1.000 0.2307585E-02 ( 0.063eV) occ=1.000 -0.8867648E-01 ( -2.413eV) occ=1.000 -0.9055239E-01 ( -2.464eV) occ=1.000 -0.5318172E+00 ( -14.472eV) occ=1.000 -0.5332458E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614886E-01 ( 2.616eV) occ=1.000 0.6524627E-01 ( 1.775eV) occ=1.000 0.4558263E-01 ( 1.240eV) occ=1.000 0.2201227E-01 ( 0.599eV) occ=1.000 -0.6393480E-01 ( -1.740eV) occ=1.000 -0.1203375E+00 ( -3.275eV) occ=1.000 -0.5263467E+00 ( -14.323eV) occ=1.000 -0.5514689E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9450192E-01 ( 2.572eV) occ=1.000 0.6675842E-01 ( 1.817eV) occ=1.000 0.5138998E-01 ( 1.398eV) occ=1.000 0.1552228E-01 ( 0.422eV) occ=1.000 -0.6553094E-01 ( -1.783eV) occ=1.000 -0.1171070E+00 ( -3.187eV) occ=1.000 -0.5268130E+00 ( -14.335eV) occ=1.000 -0.5512389E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9392746E-01 ( 2.556eV) occ=1.000 0.6706083E-01 ( 1.825eV) occ=1.000 0.5119484E-01 ( 1.393eV) occ=1.000 0.1762523E-01 ( 0.480eV) occ=1.000 -0.6734709E-01 ( -1.833eV) occ=1.000 -0.1171414E+00 ( -3.188eV) occ=1.000 -0.5268650E+00 ( -14.337eV) occ=1.000 -0.5510813E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055261E+00 ( 2.872eV) occ=1.000 0.1047845E+00 ( 2.851eV) occ=1.000 0.8303544E-01 ( 2.260eV) occ=1.000 0.8254458E-01 ( 2.246eV) occ=1.000 -0.3903127E-01 ( -1.062eV) occ=1.000 -0.1413033E+00 ( -3.845eV) occ=1.000 -0.5295876E+00 ( -14.411eV) occ=1.000 -0.5725520E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9612269E-01 ( 2.616eV) occ=1.000 0.6526437E-01 ( 1.776eV) occ=1.000 0.4563428E-01 ( 1.242eV) occ=1.000 0.2201898E-01 ( 0.599eV) occ=1.000 -0.6385060E-01 ( -1.737eV) occ=1.000 -0.1204174E+00 ( -3.277eV) occ=1.000 -0.5262727E+00 ( -14.321eV) occ=1.000 -0.5515402E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9628159E-01 ( 2.620eV) occ=1.000 0.6528666E-01 ( 1.777eV) occ=1.000 0.4670470E-01 ( 1.271eV) occ=1.000 0.2068527E-01 ( 0.563eV) occ=1.000 -0.6292858E-01 ( -1.712eV) occ=1.000 -0.1208529E+00 ( -3.289eV) occ=1.000 -0.5253799E+00 ( -14.296eV) occ=1.000 -0.5523835E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9393099E-01 ( 2.556eV) occ=1.000 0.6708740E-01 ( 1.826eV) occ=1.000 0.5117816E-01 ( 1.393eV) occ=1.000 0.1769362E-01 ( 0.481eV) occ=1.000 -0.6735632E-01 ( -1.833eV) occ=1.000 -0.1172107E+00 ( -3.189eV) occ=1.000 -0.5268402E+00 ( -14.336eV) occ=1.000 -0.5510898E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5674822E-01 ( 1.544eV) occ=1.000 0.4474974E-01 ( 1.218eV) occ=1.000 0.4290574E-01 ( 1.168eV) occ=1.000 0.2316323E-02 ( 0.063eV) occ=1.000 -0.8872855E-01 ( -2.414eV) occ=1.000 -0.9048804E-01 ( -2.462eV) occ=1.000 -0.5318318E+00 ( -14.472eV) occ=1.000 -0.5332304E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439038573E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00002 0.00001 0.00025 ) 2 O ( 0.00020 -0.00023 -0.00017 ) 3 O ( -0.00023 0.00022 -0.00022 ) 4 H ( 0.00005 -0.00002 0.00019 ) 5 H ( -0.00001 0.00002 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.611563E-03 |F|/nion = 0.122313E-03 max|Fatom|= 0.383879E-03 ( 0.020eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4300 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4300 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4300 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00003 0.00003 -0.00001 ) ( 0.00002 0.00001 -0.00001 ) ( -0.00002 -0.00003 0.00001 ) =================================================== |S| = 0.65242E-04 pressure = 0.179E-04 au = 0.527E-02 Mbar = 0.527E+00 GPa = 0.520E+04 atm dE/da = 0.00002 dE/db = 0.00001 dE/dc = 0.00001 dE/dalpha = 0.00016 dE/dbeta = 0.00013 dE/dgamma = -0.00019 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.265640E+01 main loop : 0.437474E+01 epilogue : 0.405431E+00 total : 0.743657E+01 cputime/step: 0.136711E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.125305E+00 0.391579E-02 dot products : 0.680974E+00 0.212804E-01 geodesic : 0.902731E-01 0.282104E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.168097E+00 0.525302E-02 local pseudopotentials : 0.149393E-02 0.466853E-04 non-local pseudopotentials : 0.794680E-01 0.248338E-02 hartree potentials : 0.250292E-02 0.782162E-04 ion-ion interaction : 0.191331E-01 0.597909E-03 structure factors : 0.295279E-02 0.922747E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118230E+00 0.369467E-02 queue fft : 0.541454E+00 0.169204E-01 queue fft (serial) : 0.127935E+00 0.399796E-02 queue fft (message passing): 0.402410E+00 0.125753E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:35 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 141 -34.39038573 3.8D-07 0.00212 0.00103 0.00021 0.00080 1622.0 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:35 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.913 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.030 -0.065 8.477 > reciprocal: b1=< 1.248 0.000 -0.004 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.440 beta= 89.604 gamma= 120.044 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64312951 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4182 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:38 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038564E+02 -0.24368E-06 0.18525E-04 20 -0.3439038606E+02 -0.99053E-07 0.11459E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:39 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038606E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064705352E+01 ( -0.25809E+00/electron) hartree energy : 0.1088404886E+02 ( 0.13605E+01/electron) exc-corr energy : -0.8632942257E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374728657E+02 ( -0.47495E+01/ion) K.S. kinetic energy : 0.2430836590E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159581293E+02 ( -0.14495E+01/electron) K.S. V_nl energy : -0.1958753087E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2176809771E+02 ( 0.27210E+01/electron) K.S. V_xc energy : -0.1093859698E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121040100E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5683501E-01 ( 1.547eV) occ=1.000 0.4476698E-01 ( 1.218eV) occ=1.000 0.4305533E-01 ( 1.172eV) occ=1.000 0.2384748E-02 ( 0.065eV) occ=1.000 -0.8861546E-01 ( -2.411eV) occ=1.000 -0.9043489E-01 ( -2.461eV) occ=1.000 -0.5317060E+00 ( -14.469eV) occ=1.000 -0.5331240E+00 ( -14.507eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9623221E-01 ( 2.619eV) occ=1.000 0.6530803E-01 ( 1.777eV) occ=1.000 0.4569959E-01 ( 1.244eV) occ=1.000 0.2208992E-01 ( 0.601eV) occ=1.000 -0.6383887E-01 ( -1.737eV) occ=1.000 -0.1202452E+00 ( -3.272eV) occ=1.000 -0.5262225E+00 ( -14.319eV) occ=1.000 -0.5513638E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9464871E-01 ( 2.576eV) occ=1.000 0.6695657E-01 ( 1.822eV) occ=1.000 0.5146971E-01 ( 1.401eV) occ=1.000 0.1566481E-01 ( 0.426eV) occ=1.000 -0.6554048E-01 ( -1.783eV) occ=1.000 -0.1170205E+00 ( -3.184eV) occ=1.000 -0.5267147E+00 ( -14.333eV) occ=1.000 -0.5511481E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9402498E-01 ( 2.559eV) occ=1.000 0.6711809E-01 ( 1.826eV) occ=1.000 0.5128265E-01 ( 1.395eV) occ=1.000 0.1766731E-01 ( 0.481eV) occ=1.000 -0.6716518E-01 ( -1.828eV) occ=1.000 -0.1170799E+00 ( -3.186eV) occ=1.000 -0.5267429E+00 ( -14.334eV) occ=1.000 -0.5509744E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056634E+00 ( 2.875eV) occ=1.000 0.1048930E+00 ( 2.854eV) occ=1.000 0.8309529E-01 ( 2.261eV) occ=1.000 0.8270478E-01 ( 2.251eV) occ=1.000 -0.3890214E-01 ( -1.059eV) occ=1.000 -0.1412423E+00 ( -3.843eV) occ=1.000 -0.5294850E+00 ( -14.408eV) occ=1.000 -0.5724701E+00 ( -15.578eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9621130E-01 ( 2.618eV) occ=1.000 0.6532556E-01 ( 1.778eV) occ=1.000 0.4577384E-01 ( 1.246eV) occ=1.000 0.2206302E-01 ( 0.600eV) occ=1.000 -0.6375224E-01 ( -1.735eV) occ=1.000 -0.1203195E+00 ( -3.274eV) occ=1.000 -0.5261375E+00 ( -14.317eV) occ=1.000 -0.5514443E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9644443E-01 ( 2.624eV) occ=1.000 0.6547113E-01 ( 1.782eV) occ=1.000 0.4674332E-01 ( 1.272eV) occ=1.000 0.2079504E-01 ( 0.566eV) occ=1.000 -0.6281380E-01 ( -1.709eV) occ=1.000 -0.1208221E+00 ( -3.288eV) occ=1.000 -0.5252952E+00 ( -14.294eV) occ=1.000 -0.5522811E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9401848E-01 ( 2.558eV) occ=1.000 0.6715037E-01 ( 1.827eV) occ=1.000 0.5126842E-01 ( 1.395eV) occ=1.000 0.1777360E-01 ( 0.484eV) occ=1.000 -0.6722186E-01 ( -1.829eV) occ=1.000 -0.1171370E+00 ( -3.187eV) occ=1.000 -0.5267216E+00 ( -14.333eV) occ=1.000 -0.5509801E+00 ( -14.993eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5683517E-01 ( 1.547eV) occ=1.000 0.4476234E-01 ( 1.218eV) occ=1.000 0.4306557E-01 ( 1.172eV) occ=1.000 0.2393476E-02 ( 0.065eV) occ=1.000 -0.8865024E-01 ( -2.412eV) occ=1.000 -0.9038809E-01 ( -2.460eV) occ=1.000 -0.5317188E+00 ( -14.469eV) occ=1.000 -0.5331104E+00 ( -14.507eV) occ=1.000 Total BAND energy : -0.3439038606E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260051E+01 main loop : 0.938618E+00 epilogue : 0.401123E+00 total : 0.394025E+01 cputime/step: 0.302780E-01 ( 31 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.115373E+00 0.372172E-02 dot products : 0.307039E+00 0.990449E-02 geodesic : 0.851943E-01 0.274820E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.159103E+00 0.513234E-02 local pseudopotentials : 0.123024E-03 0.396852E-05 non-local pseudopotentials : 0.523078E-01 0.168735E-02 hartree potentials : 0.237322E-02 0.765554E-04 ion-ion interaction : 0.360012E-02 0.116133E-03 structure factors : 0.222659E-02 0.718254E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.109446E+00 0.353053E-02 queue fft : 0.525428E+00 0.169493E-01 queue fft (serial) : 0.123923E+00 0.399751E-02 queue fft (message passing): 0.391071E+00 0.126152E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:39 2012 <<< Line search: step= 0.50 grad=-2.8D-06 hess= 4.3D-06 energy= -34.390386 mode=downhill new step= 0.33 predicted energy= -34.390386 -------- Step 142 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00063797 0.00021602 0.00052571 2 O 8.0000 0.88648141 1.54424960 1.03950425 3 O 8.0000 1.79736438 -0.04044794 3.44865904 4 H 1.0000 0.88917639 1.53159493 1.98472021 5 H 1.0000 1.78845596 -0.03057293 2.50368969 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.016 -0.035 4.486 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.446 beta= 89.596 gamma= 120.034 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:39 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.037 -2.912 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.031 -0.066 8.477 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.446 beta= 89.596 gamma= 120.034 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64315849 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4182 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:42 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038629E+02 -0.21529E-07 0.22547E-05 20 -0.3439038630E+02 -0.13494E-07 0.12619E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:43 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038630E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065247878E+01 ( -0.25816E+00/electron) hartree energy : 0.1088478215E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632883244E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374599618E+02 ( -0.47492E+01/ion) K.S. kinetic energy : 0.2430820357E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159643809E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958803123E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2176956429E+02 ( 0.27212E+01/electron) K.S. V_xc energy : -0.1093852314E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120691645E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5680480E-01 ( 1.546eV) occ=1.000 0.4476073E-01 ( 1.218eV) occ=1.000 0.4300124E-01 ( 1.170eV) occ=1.000 0.2357698E-02 ( 0.064eV) occ=1.000 -0.8863677E-01 ( -2.412eV) occ=1.000 -0.9047629E-01 ( -2.462eV) occ=1.000 -0.5317442E+00 ( -14.470eV) occ=1.000 -0.5331651E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9620309E-01 ( 2.618eV) occ=1.000 0.6528628E-01 ( 1.777eV) occ=1.000 0.4565898E-01 ( 1.242eV) occ=1.000 0.2206238E-01 ( 0.600eV) occ=1.000 -0.6387262E-01 ( -1.738eV) occ=1.000 -0.1202775E+00 ( -3.273eV) occ=1.000 -0.5262649E+00 ( -14.321eV) occ=1.000 -0.5513995E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9459735E-01 ( 2.574eV) occ=1.000 0.6688729E-01 ( 1.820eV) occ=1.000 0.5144187E-01 ( 1.400eV) occ=1.000 0.1561576E-01 ( 0.425eV) occ=1.000 -0.6553732E-01 ( -1.783eV) occ=1.000 -0.1170510E+00 ( -3.185eV) occ=1.000 -0.5267481E+00 ( -14.334eV) occ=1.000 -0.5511788E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9399114E-01 ( 2.558eV) occ=1.000 0.6709803E-01 ( 1.826eV) occ=1.000 0.5125178E-01 ( 1.395eV) occ=1.000 0.1765228E-01 ( 0.480eV) occ=1.000 -0.6722901E-01 ( -1.829eV) occ=1.000 -0.1171014E+00 ( -3.187eV) occ=1.000 -0.5267846E+00 ( -14.335eV) occ=1.000 -0.5510106E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056153E+00 ( 2.874eV) occ=1.000 0.1048554E+00 ( 2.853eV) occ=1.000 0.8307439E-01 ( 2.261eV) occ=1.000 0.8264866E-01 ( 2.249eV) occ=1.000 -0.3894717E-01 ( -1.060eV) occ=1.000 -0.1412639E+00 ( -3.844eV) occ=1.000 -0.5295200E+00 ( -14.409eV) occ=1.000 -0.5724977E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9618047E-01 ( 2.617eV) occ=1.000 0.6530416E-01 ( 1.777eV) occ=1.000 0.4572504E-01 ( 1.244eV) occ=1.000 0.2204715E-01 ( 0.600eV) occ=1.000 -0.6378646E-01 ( -1.736eV) occ=1.000 -0.1203541E+00 ( -3.275eV) occ=1.000 -0.5261837E+00 ( -14.318eV) occ=1.000 -0.5514768E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9638750E-01 ( 2.623eV) occ=1.000 0.6540659E-01 ( 1.780eV) occ=1.000 0.4673002E-01 ( 1.272eV) occ=1.000 0.2075698E-01 ( 0.565eV) occ=1.000 -0.6285394E-01 ( -1.710eV) occ=1.000 -0.1208331E+00 ( -3.288eV) occ=1.000 -0.5253239E+00 ( -14.295eV) occ=1.000 -0.5523158E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9398799E-01 ( 2.558eV) occ=1.000 0.6712819E-01 ( 1.827eV) occ=1.000 0.5123664E-01 ( 1.394eV) occ=1.000 0.1774550E-01 ( 0.483eV) occ=1.000 -0.6726863E-01 ( -1.830eV) occ=1.000 -0.1171631E+00 ( -3.188eV) occ=1.000 -0.5267621E+00 ( -14.334eV) occ=1.000 -0.5510173E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5680485E-01 ( 1.546eV) occ=1.000 0.4475778E-01 ( 1.218eV) occ=1.000 0.4300971E-01 ( 1.170eV) occ=1.000 0.2366426E-02 ( 0.064eV) occ=1.000 -0.8867819E-01 ( -2.413eV) occ=1.000 -0.9042276E-01 ( -2.461eV) occ=1.000 -0.5317576E+00 ( -14.470eV) occ=1.000 -0.5331509E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439038630E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 0.00010) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00002 0.00009 ) 2 O ( 0.00011 -0.00018 0.00008 ) 3 O ( -0.00013 0.00015 -0.00019 ) 4 H ( 0.00005 -0.00005 -0.00020 ) 5 H ( -0.00001 0.00006 -0.00026 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.502168E-03 |F|/nion = 0.100434E-03 max|Fatom|= 0.278695E-03 ( 0.014eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4301 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4301 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00006 -0.00006 0.00000 ) ( -0.00003 -0.00004 -0.00001 ) ( 0.00000 -0.00001 0.00001 ) =================================================== |S| = 0.96718E-04 pressure = -.290E-04 au = -.853E-02 Mbar = -.853E+00 GPa = -.841E+04 atm dE/da = -0.00003 dE/db = -0.00004 dE/dc = 0.00001 dE/dalpha = 0.00006 dE/dbeta = 0.00000 dE/dgamma = 0.00032 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.262259E+01 main loop : 0.357909E+01 epilogue : 0.425864E+00 total : 0.662755E+01 cputime/step: 0.132559E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108780E+00 0.402887E-02 dot products : 0.652419E+00 0.241637E-01 geodesic : 0.722177E-01 0.267473E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142820E+00 0.528963E-02 local pseudopotentials : 0.152731E-02 0.565670E-04 non-local pseudopotentials : 0.712044E-01 0.263720E-02 hartree potentials : 0.209498E-02 0.775920E-04 ion-ion interaction : 0.190818E-01 0.706734E-03 structure factors : 0.264570E-02 0.979890E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101554E+00 0.376125E-02 queue fft : 0.457584E+00 0.169475E-01 queue fft (serial) : 0.109366E+00 0.405058E-02 queue fft (message passing): 0.339241E+00 0.125645E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:46 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 142 -34.39038630 -5.8D-07 0.00220 0.00088 0.00012 0.00035 1632.6 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:46 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4292 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4292 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4292 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.120847E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.044 -2.900 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.039 -0.057 8.477 > reciprocal: b1=< 1.246 0.000 -0.006 > b2=< 0.621 1.080 0.004 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.387 beta= 89.581 gamma= 119.894 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64364977 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11387 waves 948 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4209 waves 350 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4212 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4202 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4182 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:49 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439038713E+02 -0.69906E-06 0.29976E-04 20 -0.3439038858E+02 -0.83919E-07 0.17045E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:50 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439038858E+02 ( -0.68781E+01/ion) total orbital energy: -0.2071029319E+01 ( -0.25888E+00/electron) hartree energy : 0.1089282423E+02 ( 0.13616E+01/electron) exc-corr energy : -0.8631831167E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2373188827E+02 ( -0.47464E+01/ion) K.S. kinetic energy : 0.2430442811E+02 ( 0.30381E+01/electron) K.S. V_l energy : -0.1160304721E+02 ( -0.14504E+01/electron) K.S. V_nl energy : -0.1958309691E+01 ( -0.24479E+00/electron) K.S. V_Hart energy : 0.2178564845E+02 ( 0.27232E+01/electron) K.S. V_xc energy : -0.1093718440E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1116213407E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.360 0.185> orbital energies: 0.5646569E-01 ( 1.537eV) occ=1.000 0.4441592E-01 ( 1.209eV) occ=1.000 0.4270515E-01 ( 1.162eV) occ=1.000 0.2012441E-02 ( 0.055eV) occ=1.000 -0.8907828E-01 ( -2.424eV) occ=1.000 -0.9065754E-01 ( -2.467eV) occ=1.000 -0.5322295E+00 ( -14.483eV) occ=1.000 -0.5334610E+00 ( -14.516eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.187> orbital energies: 0.9580707E-01 ( 2.607eV) occ=1.000 0.6498598E-01 ( 1.768eV) occ=1.000 0.4537135E-01 ( 1.235eV) occ=1.000 0.2176328E-01 ( 0.592eV) occ=1.000 -0.6421664E-01 ( -1.747eV) occ=1.000 -0.1206407E+00 ( -3.283eV) occ=1.000 -0.5266084E+00 ( -14.330eV) occ=1.000 -0.5518221E+00 ( -15.016eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9388672E-01 ( 2.555eV) occ=1.000 0.6603780E-01 ( 1.797eV) occ=1.000 0.5111198E-01 ( 1.391eV) occ=1.000 0.1542920E-01 ( 0.420eV) occ=1.000 -0.6581974E-01 ( -1.791eV) occ=1.000 -0.1172677E+00 ( -3.191eV) occ=1.000 -0.5270802E+00 ( -14.343eV) occ=1.000 -0.5514240E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.183> orbital energies: 0.9370557E-01 ( 2.550eV) occ=1.000 0.6683105E-01 ( 1.819eV) occ=1.000 0.5089191E-01 ( 1.385eV) occ=1.000 0.1727105E-01 ( 0.470eV) occ=1.000 -0.6760850E-01 ( -1.840eV) occ=1.000 -0.1174162E+00 ( -3.195eV) occ=1.000 -0.5271625E+00 ( -14.345eV) occ=1.000 -0.5513971E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1049552E+00 ( 2.856eV) occ=1.000 0.1044932E+00 ( 2.843eV) occ=1.000 0.8274093E-01 ( 2.252eV) occ=1.000 0.8197801E-01 ( 2.231eV) occ=1.000 -0.3934035E-01 ( -1.071eV) occ=1.000 -0.1414496E+00 ( -3.849eV) occ=1.000 -0.5298590E+00 ( -14.418eV) occ=1.000 -0.5727370E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.187> orbital energies: 0.9590822E-01 ( 2.610eV) occ=1.000 0.6502191E-01 ( 1.769eV) occ=1.000 0.4533950E-01 ( 1.234eV) occ=1.000 0.2159127E-01 ( 0.588eV) occ=1.000 -0.6407997E-01 ( -1.744eV) occ=1.000 -0.1206579E+00 ( -3.283eV) occ=1.000 -0.5266225E+00 ( -14.330eV) occ=1.000 -0.5518127E+00 ( -15.016eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9567171E-01 ( 2.603eV) occ=1.000 0.6456349E-01 ( 1.757eV) occ=1.000 0.4641911E-01 ( 1.263eV) occ=1.000 0.2053538E-01 ( 0.559eV) occ=1.000 -0.6327131E-01 ( -1.722eV) occ=1.000 -0.1209001E+00 ( -3.290eV) occ=1.000 -0.5257098E+00 ( -14.305eV) occ=1.000 -0.5525183E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.184> orbital energies: 0.9363062E-01 ( 2.548eV) occ=1.000 0.6679404E-01 ( 1.818eV) occ=1.000 0.5092404E-01 ( 1.386eV) occ=1.000 0.1737476E-01 ( 0.473eV) occ=1.000 -0.6766812E-01 ( -1.841eV) occ=1.000 -0.1173842E+00 ( -3.194eV) occ=1.000 -0.5272096E+00 ( -14.346eV) occ=1.000 -0.5513534E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.360 -0.186> orbital energies: 0.5647609E-01 ( 1.537eV) occ=1.000 0.4448765E-01 ( 1.211eV) occ=1.000 0.4263838E-01 ( 1.160eV) occ=1.000 0.2016275E-02 ( 0.055eV) occ=1.000 -0.8908560E-01 ( -2.424eV) occ=1.000 -0.9064518E-01 ( -2.467eV) occ=1.000 -0.5321936E+00 ( -14.482eV) occ=1.000 -0.5334956E+00 ( -14.517eV) occ=1.000 Total BAND energy : -0.3439038858E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258749E+01 main loop : 0.108888E+01 epilogue : 0.401644E+00 total : 0.407801E+01 cputime/step: 0.302468E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.131396E+00 0.364988E-02 dot products : 0.314354E+00 0.873204E-02 geodesic : 0.103408E+00 0.287245E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.185267E+00 0.514630E-02 local pseudopotentials : 0.123978E-03 0.344382E-05 non-local pseudopotentials : 0.596285E-01 0.165635E-02 hartree potentials : 0.277638E-02 0.771218E-04 ion-ion interaction : 0.361586E-02 0.100440E-03 structure factors : 0.249195E-02 0.692208E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.125494E+00 0.348595E-02 queue fft : 0.608931E+00 0.169147E-01 queue fft (serial) : 0.144980E+00 0.402723E-02 queue fft (message passing): 0.452029E+00 0.125563E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:50 2012 <<< Line search: step= 0.90 grad=-1.5D-06 hess=-1.1D-06 energy= -34.390389 mode=negative new step= 1.80 predicted energy= -34.390393 -------- Step 143 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00066570 0.00023961 0.00102622 2 O 8.0000 0.89155329 1.55026328 1.03872657 3 O 8.0000 1.80797045 -0.02407638 3.44805014 4 H 1.0000 0.89592306 1.54019195 1.98464756 5 H 1.0000 1.79809355 -0.01618898 2.50343041 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.673 -1.528 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.025 -0.026 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.328 beta= 89.565 gamma= 119.754 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.244 0.000 -0.007 > b2=< 0.617 1.080 0.003 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:50 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4284 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4284 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4284 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.331311E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.545088E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.427418E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.838762E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.555626E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.580475E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.753033E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.761286E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.261276E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.052 -2.888 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.046 -0.049 8.476 > reciprocal: b1=< 1.244 0.000 -0.007 > b2=< 0.617 1.080 0.003 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.328 beta= 89.565 gamma= 119.754 volume : 249.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.64413587 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.620 0.360 0.184> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.206 0.360 0.186> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.209 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.188> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.209 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.206 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.620 0.360 -0.187> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11415 waves 951 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4197 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4227 waves 352 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4216 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4216 waves 351 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4196 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:32:53 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439050942E+02 -0.82459E-06 0.30029E-04 20 -0.3439051133E+02 -0.82544E-07 0.30037E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:32:54 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439051133E+02 ( -0.68781E+01/ion) total orbital energy: -0.2076679382E+01 ( -0.25958E+00/electron) hartree energy : 0.1090108489E+02 ( 0.13626E+01/electron) exc-corr energy : -0.8630853497E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2371783161E+02 ( -0.47436E+01/ion) K.S. kinetic energy : 0.2430125618E+02 ( 0.30377E+01/electron) K.S. V_l energy : -0.1160982927E+02 ( -0.14512E+01/electron) K.S. V_nl energy : -0.1958109518E+01 ( -0.24476E+00/electron) K.S. V_Hart energy : 0.2180216978E+02 ( 0.27253E+01/electron) K.S. V_xc energy : -0.1093593805E+02 ( -0.13670E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1111756131E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.620 0.360 0.184> orbital energies: 0.5612642E-01 ( 1.527eV) occ=1.000 0.4408198E-01 ( 1.200eV) occ=1.000 0.4239940E-01 ( 1.154eV) occ=1.000 0.1673131E-02 ( 0.046eV) occ=1.000 -0.8949846E-01 ( -2.435eV) occ=1.000 -0.9084338E-01 ( -2.472eV) occ=1.000 -0.5326916E+00 ( -14.495eV) occ=1.000 -0.5337463E+00 ( -14.524eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.206 0.360 0.186> orbital energies: 0.9542402E-01 ( 2.597eV) occ=1.000 0.6470133E-01 ( 1.761eV) occ=1.000 0.4509686E-01 ( 1.227eV) occ=1.000 0.2146990E-01 ( 0.584eV) occ=1.000 -0.6454861E-01 ( -1.756eV) occ=1.000 -0.1209928E+00 ( -3.292eV) occ=1.000 -0.5269340E+00 ( -14.339eV) occ=1.000 -0.5522278E+00 ( -15.027eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.209 0.360 0.189> orbital energies: 0.9317329E-01 ( 2.535eV) occ=1.000 0.6517584E-01 ( 1.774eV) occ=1.000 0.5079147E-01 ( 1.382eV) occ=1.000 0.1524715E-01 ( 0.415eV) occ=1.000 -0.6609518E-01 ( -1.799eV) occ=1.000 -0.1174869E+00 ( -3.197eV) occ=1.000 -0.5273954E+00 ( -14.351eV) occ=1.000 -0.5516561E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.183> orbital energies: 0.9343465E-01 ( 2.543eV) occ=1.000 0.6657373E-01 ( 1.812eV) occ=1.000 0.5055122E-01 ( 1.376eV) occ=1.000 0.1689052E-01 ( 0.460eV) occ=1.000 -0.6797734E-01 ( -1.850eV) occ=1.000 -0.1177208E+00 ( -3.203eV) occ=1.000 -0.5275221E+00 ( -14.355eV) occ=1.000 -0.5517669E+00 ( -15.014eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1043707E+00 ( 2.840eV) occ=1.000 0.1040582E+00 ( 2.832eV) occ=1.000 0.8241802E-01 ( 2.243eV) occ=1.000 0.8131169E-01 ( 2.213eV) occ=1.000 -0.3971979E-01 ( -1.081eV) occ=1.000 -0.1416295E+00 ( -3.854eV) occ=1.000 -0.5301809E+00 ( -14.427eV) occ=1.000 -0.5729630E+00 ( -15.591eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.188> orbital energies: 0.9565390E-01 ( 2.603eV) occ=1.000 0.6474784E-01 ( 1.762eV) occ=1.000 0.4495275E-01 ( 1.223eV) occ=1.000 0.2113534E-01 ( 0.575eV) occ=1.000 -0.6436142E-01 ( -1.751eV) occ=1.000 -0.1209582E+00 ( -3.291eV) occ=1.000 -0.5270420E+00 ( -14.342eV) occ=1.000 -0.5521337E+00 ( -15.024eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.209 -0.360 0.182> orbital energies: 0.9494837E-01 ( 2.584eV) occ=1.000 0.6371383E-01 ( 1.734eV) occ=1.000 0.4611478E-01 ( 1.255eV) occ=1.000 0.2031782E-01 ( 0.553eV) occ=1.000 -0.6368198E-01 ( -1.733eV) occ=1.000 -0.1209704E+00 ( -3.292eV) occ=1.000 -0.5260796E+00 ( -14.315eV) occ=1.000 -0.5527068E+00 ( -15.040eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.206 0.360 -0.184> orbital energies: 0.9327834E-01 ( 2.538eV) occ=1.000 0.6647045E-01 ( 1.809eV) occ=1.000 0.5061242E-01 ( 1.377eV) occ=1.000 0.1700965E-01 ( 0.463eV) occ=1.000 -0.6805216E-01 ( -1.852eV) occ=1.000 -0.1176039E+00 ( -3.200eV) occ=1.000 -0.5276391E+00 ( -14.358eV) occ=1.000 -0.5516736E+00 ( -15.012eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.620 0.360 -0.187> orbital energies: 0.5614740E-01 ( 1.528eV) occ=1.000 0.4422949E-01 ( 1.204eV) occ=1.000 0.4226084E-01 ( 1.150eV) occ=1.000 0.1668059E-02 ( 0.045eV) occ=1.000 -0.8949300E-01 ( -2.435eV) occ=1.000 -0.9085893E-01 ( -2.472eV) occ=1.000 -0.5326106E+00 ( -14.493eV) occ=1.000 -0.5338258E+00 ( -14.526eV) occ=1.000 Total BAND energy : -0.3439051133E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 0.00030) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 0.00001 -0.00033 ) 2 O ( -0.00002 -0.00037 0.00033 ) 3 O ( 0.00003 0.00036 0.00027 ) 4 H ( -0.00009 -0.00001 -0.00089 ) 5 H ( 0.00011 0.00003 -0.00079 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.141279E-02 |F|/nion = 0.282558E-03 max|Fatom|= 0.891364E-03 ( 0.046eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4284 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4284 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4284 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00089 0.00096 0.00012 ) ( 0.00059 0.00057 0.00017 ) ( 0.00019 0.00034 0.00019 ) =================================================== |S| = 0.16238E-02 pressure = 0.550E-03 au = 0.162E+00 Mbar = 0.162E+02 GPa = 0.160E+06 atm dE/da = 0.00048 dE/db = 0.00057 dE/dc = 0.00019 dE/dalpha = -0.00200 dE/dbeta = -0.00112 dE/dgamma = -0.00559 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259518E+01 main loop : 0.393208E+01 epilogue : 0.410027E+00 total : 0.693728E+01 cputime/step: 0.983019E-01 ( 40 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.153367E+00 0.383417E-02 dot products : 0.719177E+00 0.179794E-01 geodesic : 0.112283E+00 0.280707E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.208447E+00 0.521117E-02 local pseudopotentials : 0.153279E-02 0.383198E-04 non-local pseudopotentials : 0.916116E-01 0.229029E-02 hartree potentials : 0.314498E-02 0.786245E-04 ion-ion interaction : 0.191052E-01 0.477630E-03 structure factors : 0.341675E-02 0.854187E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.144568E+00 0.361420E-02 queue fft : 0.678702E+00 0.169675E-01 queue fft (serial) : 0.160988E+00 0.402469E-02 queue fft (message passing): 0.504239E+00 0.126060E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:32:57 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 143 -34.39051133 -1.3D-04 0.00752 0.00285 0.00119 0.00487 1643.7 ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:32:57 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4405 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4405 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4405 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.122958E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.143282E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.199483E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.142442E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.195138E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.133769E-04 ( 0.799999E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.201239E-04 ( 0.799998E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.153713E-04 ( 0.799998E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.122148E-04 ( 0.799999E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.955 -3.045 0.000 > a2=< 0.000 5.816 0.000 > a3=< -0.087 -0.161 8.474 > reciprocal: b1=< 1.268 0.000 0.013 > b2=< 0.664 1.080 0.027 > b3=< 0.000 0.000 0.741 > lattice: a= 5.816 b= 5.816 c= 8.476 alpha= 91.087 beta= 89.933 gamma= 121.570 volume : 244.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.63779264 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.644 0.360 0.199> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.221 0.360 0.194> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.201 0.360 0.190> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.423 0.000 0.190> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.423 0.000 -0.181> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.201 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.221 0.360 -0.176> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.644 0.360 -0.172> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11175 waves 931 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4129 waves 344 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4132 waves 344 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4118 waves 343 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4131 waves 344 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4119 waves 343 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4142 waves 345 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4106 waves 342 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4119 waves 343 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4131 waves 344 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:00 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3438851611E+02 -0.10642E-03 0.41310E-02 20 -0.3438874783E+02 -0.29997E-05 0.28126E-05 30 -0.3438875550E+02 -0.12889E-06 0.16494E-06 40 -0.3438875560E+02 -0.97715E-07 0.20289E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:02 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3438875560E+02 ( -0.68778E+01/ion) total orbital energy: -0.1996072781E+01 ( -0.24951E+00/electron) hartree energy : 0.1079313997E+02 ( 0.13491E+01/electron) exc-corr energy : -0.8644422863E+01 ( -0.10806E+01/electron) ion-ion energy : -0.2390829089E+02 ( -0.47817E+01/ion) K.S. kinetic energy : 0.2434648123E+02 ( 0.30433E+01/electron) K.S. V_l energy : -0.1151999252E+02 ( -0.14400E+01/electron) K.S. V_nl energy : -0.1960540918E+01 ( -0.24507E+00/electron) K.S. V_Hart energy : 0.2158627994E+02 ( 0.26983E+01/electron) K.S. V_xc energy : -0.1095317091E+02 ( -0.13691E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1169542480E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.644 0.360 0.199> orbital energies: 0.6089808E-01 ( 1.657eV) occ=1.000 0.4872132E-01 ( 1.326eV) occ=1.000 0.4669444E-01 ( 1.271eV) occ=1.000 0.6412099E-02 ( 0.174eV) occ=1.000 -0.8346565E-01 ( -2.271eV) occ=1.000 -0.8811372E-01 ( -2.398eV) occ=1.000 -0.5259698E+00 ( -14.312eV) occ=1.000 -0.5296172E+00 ( -14.412eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.221 0.360 0.194> orbital energies: 0.1010092E+00 ( 2.749eV) occ=1.000 0.6886406E-01 ( 1.874eV) occ=1.000 0.4921739E-01 ( 1.339eV) occ=1.000 0.2552969E-01 ( 0.695eV) occ=1.000 -0.5966681E-01 ( -1.624eV) occ=1.000 -0.1158539E+00 ( -3.153eV) occ=1.000 -0.5222110E+00 ( -14.210eV) occ=1.000 -0.5463274E+00 ( -14.866eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.201 0.360 0.190> orbital energies: 0.1030746E+00 ( 2.805eV) occ=1.000 0.7700401E-01 ( 2.095eV) occ=1.000 0.5528196E-01 ( 1.504eV) occ=1.000 0.1823452E-01 ( 0.496eV) occ=1.000 -0.6246461E-01 ( -1.700eV) occ=1.000 -0.1144056E+00 ( -3.113eV) occ=1.000 -0.5228371E+00 ( -14.227eV) occ=1.000 -0.5482291E+00 ( -14.918eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.423 0.000 0.190> orbital energies: 0.9741093E-01 ( 2.651eV) occ=1.000 0.7027008E-01 ( 1.912eV) occ=1.000 0.5557124E-01 ( 1.512eV) occ=1.000 0.2187647E-01 ( 0.595eV) occ=1.000 -0.6236136E-01 ( -1.697eV) occ=1.000 -0.1132305E+00 ( -3.081eV) occ=1.000 -0.5223051E+00 ( -14.213eV) occ=1.000 -0.5463742E+00 ( -14.868eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1138363E+00 ( 3.098eV) occ=1.000 0.1088033E+00 ( 2.961eV) occ=1.000 0.9075860E-01 ( 2.470eV) occ=1.000 0.8671200E-01 ( 2.360eV) occ=1.000 -0.3416859E-01 ( -0.930eV) occ=1.000 -0.1389387E+00 ( -3.781eV) occ=1.000 -0.5254808E+00 ( -14.299eV) occ=1.000 -0.5696519E+00 ( -15.501eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.423 0.000 -0.181> orbital energies: 0.9928071E-01 ( 2.702eV) occ=1.000 0.6853953E-01 ( 1.865eV) occ=1.000 0.5072087E-01 ( 1.380eV) occ=1.000 0.2724471E-01 ( 0.741eV) occ=1.000 -0.6011101E-01 ( -1.636eV) occ=1.000 -0.1167774E+00 ( -3.178eV) occ=1.000 -0.5207210E+00 ( -14.170eV) occ=1.000 -0.5476533E+00 ( -14.903eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.201 -0.360 0.181> orbital energies: 0.1049764E+00 ( 2.857eV) occ=1.000 0.7536934E-01 ( 2.051eV) occ=1.000 0.5032723E-01 ( 1.369eV) occ=1.000 0.2366729E-01 ( 0.644eV) occ=1.000 -0.5808794E-01 ( -1.581eV) occ=1.000 -0.1198180E+00 ( -3.260eV) occ=1.000 -0.5209077E+00 ( -14.175eV) occ=1.000 -0.5497582E+00 ( -14.960eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.221 0.360 -0.176> orbital energies: 0.9830204E-01 ( 2.675eV) occ=1.000 0.7109977E-01 ( 1.935eV) occ=1.000 0.5505527E-01 ( 1.498eV) occ=1.000 0.2222159E-01 ( 0.605eV) occ=1.000 -0.6245172E-01 ( -1.699eV) occ=1.000 -0.1144755E+00 ( -3.115eV) occ=1.000 -0.5213564E+00 ( -14.187eV) occ=1.000 -0.5470681E+00 ( -14.887eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.644 0.360 -0.172> orbital energies: 0.6084814E-01 ( 1.656eV) occ=1.000 0.4813805E-01 ( 1.310eV) occ=1.000 0.4724509E-01 ( 1.286eV) occ=1.000 0.6454268E-02 ( 0.176eV) occ=1.000 -0.8409958E-01 ( -2.288eV) occ=1.000 -0.8743594E-01 ( -2.379eV) occ=1.000 -0.5267068E+00 ( -14.333eV) occ=1.000 -0.5288968E+00 ( -14.392eV) occ=1.000 Total BAND energy : -0.3438875560E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.265163E+01 main loop : 0.219162E+01 epilogue : 0.433910E+00 total : 0.527716E+01 cputime/step: 0.313089E-01 ( 70 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.249661E+00 0.356658E-02 dot products : 0.608358E+00 0.869083E-02 geodesic : 0.285734E+00 0.408191E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.359154E+00 0.513077E-02 local pseudopotentials : 0.119925E-03 0.171321E-05 non-local pseudopotentials : 0.112295E+00 0.160421E-02 hartree potentials : 0.523758E-02 0.748226E-04 ion-ion interaction : 0.719619E-02 0.102803E-03 structure factors : 0.439500E-02 0.627857E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.239546E+00 0.342209E-02 queue fft : 0.118104E+01 0.168720E-01 queue fft (serial) : 0.279064E+00 0.398663E-02 queue fft (message passing): 0.878485E+00 0.125498E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:02 2012 <<< Line search: step= 1.00 grad=-2.2D-04 hess= 2.0D-03 energy= -34.388756 mode=bracket new step= 0.05 predicted energy= -34.390517 -------- Step 144 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00065755 0.00023374 0.00096878 2 O 8.0000 0.88971283 1.54800375 1.03874743 3 O 8.0000 1.80339248 -0.02976360 3.44802932 4 H 1.0000 0.89332906 1.53715993 1.98459194 5 H 1.0000 1.79420406 -0.02114962 2.50338635 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.671 -1.533 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.021 -0.029 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.370 beta= 89.585 gamma= 119.854 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.245 0.000 -0.006 > b2=< 0.620 1.080 0.004 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:02 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4290 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4290 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4290 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.288436E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.243197E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.186375E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.290337E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.357507E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.295145E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.162631E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.258765E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.314097E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.047 -2.896 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.039 -0.055 8.476 > reciprocal: b1=< 1.245 0.000 -0.006 > b2=< 0.620 1.080 0.004 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.370 beta= 89.585 gamma= 119.854 volume : 248.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.64381030 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4190 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4219 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4204 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4200 waves 350 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4211 waves 350 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4190 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:06 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439022524E+02 -0.96619E-04 0.36577E-02 20 -0.3439044378E+02 -0.28622E-05 0.27897E-05 30 -0.3439045109E+02 -0.12224E-06 0.16613E-06 40 -0.3439045118E+02 -0.88041E-07 0.20771E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:08 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439045118E+02 ( -0.68781E+01/ion) total orbital energy: -0.2072540447E+01 ( -0.25907E+00/electron) hartree energy : 0.1089519408E+02 ( 0.13619E+01/electron) exc-corr energy : -0.8631547232E+01 ( -0.10789E+01/electron) ion-ion energy : -0.2372799103E+02 ( -0.47456E+01/ion) K.S. kinetic energy : 0.2430356515E+02 ( 0.30379E+01/electron) K.S. V_l energy : -0.1160497713E+02 ( -0.14506E+01/electron) K.S. V_nl energy : -0.1958278033E+01 ( -0.24478E+00/electron) K.S. V_Hart energy : 0.2179038816E+02 ( 0.27238E+01/electron) K.S. V_xc energy : -0.1093682161E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1114934617E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.360 0.185> orbital energies: 0.5637604E-01 ( 1.534eV) occ=1.000 0.4431728E-01 ( 1.206eV) occ=1.000 0.4263568E-01 ( 1.160eV) occ=1.000 0.1918414E-02 ( 0.052eV) occ=1.000 -0.8920483E-01 ( -2.427eV) occ=1.000 -0.9069246E-01 ( -2.468eV) occ=1.000 -0.5323555E+00 ( -14.486eV) occ=1.000 -0.5335255E+00 ( -14.518eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.187> orbital energies: 0.9570668E-01 ( 2.604eV) occ=1.000 0.6490571E-01 ( 1.766eV) occ=1.000 0.4529908E-01 ( 1.233eV) occ=1.000 0.2167112E-01 ( 0.590eV) occ=1.000 -0.6430031E-01 ( -1.750eV) occ=1.000 -0.1207344E+00 ( -3.285eV) occ=1.000 -0.5266933E+00 ( -14.332eV) occ=1.000 -0.5519242E+00 ( -15.019eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9368472E-01 ( 2.549eV) occ=1.000 0.6578859E-01 ( 1.790eV) occ=1.000 0.5102577E-01 ( 1.388eV) occ=1.000 0.1540082E-01 ( 0.419eV) occ=1.000 -0.6590737E-01 ( -1.793eV) occ=1.000 -0.1173271E+00 ( -3.193eV) occ=1.000 -0.5271592E+00 ( -14.345eV) occ=1.000 -0.5514771E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.183> orbital energies: 0.9362880E-01 ( 2.548eV) occ=1.000 0.6674800E-01 ( 1.816eV) occ=1.000 0.5081343E-01 ( 1.383eV) occ=1.000 0.1714880E-01 ( 0.467eV) occ=1.000 -0.6768386E-01 ( -1.842eV) occ=1.000 -0.1174936E+00 ( -3.197eV) occ=1.000 -0.5272542E+00 ( -14.347eV) occ=1.000 -0.5514903E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1047782E+00 ( 2.851eV) occ=1.000 0.1043984E+00 ( 2.841eV) occ=1.000 0.8264858E-01 ( 2.249eV) occ=1.000 0.8179178E-01 ( 2.226eV) occ=1.000 -0.3943274E-01 ( -1.073eV) occ=1.000 -0.1414898E+00 ( -3.850eV) occ=1.000 -0.5299375E+00 ( -14.420eV) occ=1.000 -0.5727901E+00 ( -15.587eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.187> orbital energies: 0.9583701E-01 ( 2.608eV) occ=1.000 0.6493633E-01 ( 1.767eV) occ=1.000 0.4525165E-01 ( 1.231eV) occ=1.000 0.2146043E-01 ( 0.584eV) occ=1.000 -0.6414862E-01 ( -1.746eV) occ=1.000 -0.1207421E+00 ( -3.286eV) occ=1.000 -0.5267198E+00 ( -14.333eV) occ=1.000 -0.5519023E+00 ( -15.018eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9546002E-01 ( 2.598eV) occ=1.000 0.6432965E-01 ( 1.751eV) occ=1.000 0.4633026E-01 ( 1.261eV) occ=1.000 0.2048941E-01 ( 0.558eV) occ=1.000 -0.6339233E-01 ( -1.725eV) occ=1.000 -0.1209135E+00 ( -3.290eV) occ=1.000 -0.5258104E+00 ( -14.308eV) occ=1.000 -0.5525540E+00 ( -15.036eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.184> orbital energies: 0.9353402E-01 ( 2.545eV) occ=1.000 0.6670297E-01 ( 1.815eV) occ=1.000 0.5083222E-01 ( 1.383eV) occ=1.000 0.1727193E-01 ( 0.470eV) occ=1.000 -0.6776579E-01 ( -1.844eV) occ=1.000 -0.1174509E+00 ( -3.196eV) occ=1.000 -0.5273186E+00 ( -14.349eV) occ=1.000 -0.5514363E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.360 -0.186> orbital energies: 0.5638648E-01 ( 1.534eV) occ=1.000 0.4440328E-01 ( 1.208eV) occ=1.000 0.4255162E-01 ( 1.158eV) occ=1.000 0.1913961E-02 ( 0.052eV) occ=1.000 -0.8921221E-01 ( -2.428eV) occ=1.000 -0.9068907E-01 ( -2.468eV) occ=1.000 -0.5323093E+00 ( -14.485eV) occ=1.000 -0.5335708E+00 ( -14.519eV) occ=1.000 Total BAND energy : -0.3439045118E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 0.00025) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00001 -0.00028 ) 2 O ( 0.00009 -0.00024 0.00035 ) 3 O ( -0.00009 0.00022 0.00016 ) 4 H ( -0.00003 -0.00001 -0.00081 ) 5 H ( 0.00006 0.00003 -0.00071 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.123122E-02 |F|/nion = 0.246243E-03 max|Fatom|= 0.809338E-03 ( 0.042eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4290 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4290 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4290 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00057 0.00061 0.00006 ) ( 0.00038 0.00036 0.00011 ) ( 0.00010 0.00020 0.00013 ) =================================================== |S| = 0.10273E-02 pressure = 0.354E-03 au = 0.104E+00 Mbar = 0.104E+02 GPa = 0.103E+06 atm dE/da = 0.00031 dE/db = 0.00036 dE/dc = 0.00013 dE/dalpha = -0.00119 dE/dbeta = -0.00058 dE/dgamma = -0.00356 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.315247E+01 main loop : 0.494686E+01 epilogue : 0.461832E+00 total : 0.856117E+01 cputime/step: 0.696742E-01 ( 71 evalulations, 31 linesearches) Time spent doing total step FFTs : 0.272398E+00 0.383659E-02 dot products : 0.977936E+00 0.137737E-01 geodesic : 0.282078E+00 0.397293E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.369690E+00 0.520690E-02 local pseudopotentials : 0.153017E-02 0.215517E-04 non-local pseudopotentials : 0.143360E+00 0.201916E-02 hartree potentials : 0.548077E-02 0.771939E-04 ion-ion interaction : 0.226808E-01 0.319447E-03 structure factors : 0.518223E-02 0.729891E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.251814E+00 0.354668E-02 queue fft : 0.120764E+01 0.170091E-01 queue fft (serial) : 0.285507E+00 0.402123E-02 queue fft (message passing): 0.898631E+00 0.126568E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:11 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 144 -34.39045118 6.0D-05 0.00686 0.00240 0.00042 0.00173 1657.6 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:11 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4319 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4319 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4319 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.375996E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.327801E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.492221E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.280904E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.473283E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.341086E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.481119E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.364517E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.294784E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.023 -2.936 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.012 -0.083 8.476 > reciprocal: b1=< 1.251 0.000 -0.002 > b2=< 0.631 1.080 0.010 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.476 alpha= 90.560 beta= 89.648 gamma= 120.310 volume : 247.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.64229361 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.627 0.360 0.188> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.210 0.360 0.189> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.417 0.000 0.185> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.417 0.000 -0.186> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.210 0.360 -0.182> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.627 0.360 -0.183> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11355 waves 946 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4168 waves 347 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4191 waves 349 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4189 waves 349 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4190 waves 349 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4175 waves 347 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4193 waves 349 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4180 waves 348 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4173 waves 347 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:14 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439012436E+02 -0.64979E-05 0.24549E-03 20 -0.3439013871E+02 -0.18052E-06 0.18293E-06 30 -0.3439013893E+02 -0.92930E-07 0.10962E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:15 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439013893E+02 ( -0.68780E+01/ion) total orbital energy: -0.2053087271E+01 ( -0.25664E+00/electron) hartree energy : 0.1086784359E+02 ( 0.13585E+01/electron) exc-corr energy : -0.8634769730E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2377536173E+02 ( -0.47551E+01/ion) K.S. kinetic energy : 0.2431421567E+02 ( 0.30393E+01/electron) K.S. V_l energy : -0.1158227953E+02 ( -0.14478E+01/electron) K.S. V_nl energy : -0.1958896536E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2173568718E+02 ( 0.27170E+01/electron) K.S. V_xc energy : -0.1094092339E+02 ( -0.13676E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1129550021E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.627 0.360 0.188> orbital energies: 0.5752112E-01 ( 1.565eV) occ=1.000 0.4542401E-01 ( 1.236eV) occ=1.000 0.4370433E-01 ( 1.189eV) occ=1.000 0.3059776E-02 ( 0.083eV) occ=1.000 -0.8778477E-01 ( -2.389eV) occ=1.000 -0.8999902E-01 ( -2.449eV) occ=1.000 -0.5307555E+00 ( -14.443eV) occ=1.000 -0.5324989E+00 ( -14.490eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.210 0.360 0.189> orbital energies: 0.9703028E-01 ( 2.640eV) occ=1.000 0.6590390E-01 ( 1.793eV) occ=1.000 0.4629637E-01 ( 1.260eV) occ=1.000 0.2267144E-01 ( 0.617eV) occ=1.000 -0.6312248E-01 ( -1.718eV) occ=1.000 -0.1195080E+00 ( -3.252eV) occ=1.000 -0.5255374E+00 ( -14.301eV) occ=1.000 -0.5505059E+00 ( -14.980eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9606467E-01 ( 2.614eV) occ=1.000 0.6862181E-01 ( 1.867eV) occ=1.000 0.5212657E-01 ( 1.418eV) occ=1.000 0.1611990E-01 ( 0.439eV) occ=1.000 -0.6502988E-01 ( -1.770eV) occ=1.000 -0.1165581E+00 ( -3.172eV) occ=1.000 -0.5260553E+00 ( -14.315eV) occ=1.000 -0.5506286E+00 ( -14.983eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.417 0.000 0.185> orbital energies: 0.9460876E-01 ( 2.574eV) occ=1.000 0.6760810E-01 ( 1.840eV) occ=1.000 0.5201655E-01 ( 1.415eV) occ=1.000 0.1834429E-01 ( 0.499eV) occ=1.000 -0.6631471E-01 ( -1.805eV) occ=1.000 -0.1164436E+00 ( -3.169eV) occ=1.000 -0.5259725E+00 ( -14.313eV) occ=1.000 -0.5502001E+00 ( -14.972eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1070128E+00 ( 2.912eV) occ=1.000 0.1056037E+00 ( 2.874eV) occ=1.000 0.8404563E-01 ( 2.287eV) occ=1.000 0.8370170E-01 ( 2.278eV) occ=1.000 -0.3808113E-01 ( -1.036eV) occ=1.000 -0.1408367E+00 ( -3.832eV) occ=1.000 -0.5287914E+00 ( -14.389eV) occ=1.000 -0.5719770E+00 ( -15.564eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.417 0.000 -0.186> orbital energies: 0.9674182E-01 ( 2.632eV) occ=1.000 0.6584469E-01 ( 1.792eV) occ=1.000 0.4660591E-01 ( 1.268eV) occ=1.000 0.2290148E-01 ( 0.623eV) occ=1.000 -0.6311836E-01 ( -1.718eV) occ=1.000 -0.1197052E+00 ( -3.257eV) occ=1.000 -0.5252225E+00 ( -14.292eV) occ=1.000 -0.5507901E+00 ( -14.988eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9785428E-01 ( 2.663eV) occ=1.000 0.6713342E-01 ( 1.827eV) occ=1.000 0.4736774E-01 ( 1.289eV) occ=1.000 0.2130706E-01 ( 0.580eV) occ=1.000 -0.6202631E-01 ( -1.688eV) occ=1.000 -0.1206465E+00 ( -3.283eV) occ=1.000 -0.5245330E+00 ( -14.273eV) occ=1.000 -0.5518433E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.210 0.360 -0.182> orbital energies: 0.9474387E-01 ( 2.578eV) occ=1.000 0.6779590E-01 ( 1.845eV) occ=1.000 0.5189164E-01 ( 1.412eV) occ=1.000 0.1851845E-01 ( 0.504eV) occ=1.000 -0.6642229E-01 ( -1.807eV) occ=1.000 -0.1166858E+00 ( -3.175eV) occ=1.000 -0.5258133E+00 ( -14.308eV) occ=1.000 -0.5503085E+00 ( -14.975eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.627 0.360 -0.183> orbital energies: 0.5749609E-01 ( 1.565eV) occ=1.000 0.4525136E-01 ( 1.231eV) occ=1.000 0.4385843E-01 ( 1.193eV) occ=1.000 0.3059984E-02 ( 0.083eV) occ=1.000 -0.8789649E-01 ( -2.392eV) occ=1.000 -0.8988092E-01 ( -2.446eV) occ=1.000 -0.5308748E+00 ( -14.446eV) occ=1.000 -0.5323822E+00 ( -14.487eV) occ=1.000 Total BAND energy : -0.3439013893E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260605E+01 main loop : 0.154883E+01 epilogue : 0.438266E+00 total : 0.459314E+01 cputime/step: 0.303691E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.184620E+00 0.361999E-02 dot products : 0.375045E+00 0.735383E-02 geodesic : 0.143683E+00 0.281732E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.262890E+00 0.515471E-02 local pseudopotentials : 0.123024E-03 0.241224E-05 non-local pseudopotentials : 0.843768E-01 0.165445E-02 hartree potentials : 0.388026E-02 0.760836E-04 ion-ion interaction : 0.540590E-02 0.105998E-03 structure factors : 0.331020E-02 0.649059E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.177104E+00 0.347262E-02 queue fft : 0.869334E+00 0.170458E-01 queue fft (serial) : 0.204628E+00 0.401231E-02 queue fft (message passing): 0.647775E+00 0.127015E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:16 2012 <<< Line search: step= 0.50 grad=-6.8D-05 hess= 1.4D-03 energy= -34.390139 mode=bracket new step= 0.02 predicted energy= -34.390452 -------- Step 145 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00065507 0.00023223 0.00095706 2 O 8.0000 0.88933108 1.54749481 1.03874060 3 O 8.0000 1.80245131 -0.03105015 3.44800922 4 H 1.0000 0.89280582 1.53647679 1.98457179 5 H 1.0000 1.79339623 -0.02226390 2.50336314 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.670 -1.534 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.020 -0.030 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.379 beta= 89.588 gamma= 119.876 omega= 36.9 reciprocal lattice vectors in a.u. b1=< 1.245 0.000 -0.006 > b2=< 0.620 1.080 0.004 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:16 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4291 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4291 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4291 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.862201E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.145550E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.370404E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.877534E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.606406E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.689111E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.245926E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.116118E-05 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.759459E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.045 -2.898 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.038 -0.056 8.476 > reciprocal: b1=< 1.245 0.000 -0.006 > b2=< 0.620 1.080 0.004 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.379 beta= 89.588 gamma= 119.876 volume : 248.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.64373708 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.622 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.207 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.207 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.622 0.360 -0.186> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4186 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4212 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4189 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:18 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439042521E+02 -0.60599E-05 0.22318E-03 20 -0.3439043830E+02 -0.16313E-06 0.15912E-06 30 -0.3439043851E+02 -0.85294E-07 0.10364E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043851E+02 ( -0.68781E+01/ion) total orbital energy: -0.2071613373E+01 ( -0.25895E+00/electron) hartree energy : 0.1089383756E+02 ( 0.13617E+01/electron) exc-corr energy : -0.8631695933E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2373030302E+02 ( -0.47461E+01/ion) K.S. kinetic energy : 0.2430401248E+02 ( 0.30380E+01/electron) K.S. V_l energy : -0.1160382869E+02 ( -0.14505E+01/electron) K.S. V_nl energy : -0.1958254574E+01 ( -0.24478E+00/electron) K.S. V_Hart energy : 0.2178767512E+02 ( 0.27235E+01/electron) K.S. V_xc energy : -0.1093701138E+02 ( -0.13671E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1115626288E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.622 0.360 0.185> orbital energies: 0.5643374E-01 ( 1.536eV) occ=1.000 0.4437260E-01 ( 1.207eV) occ=1.000 0.4269023E-01 ( 1.162eV) occ=1.000 0.1976338E-02 ( 0.054eV) occ=1.000 -0.8913475E-01 ( -2.425eV) occ=1.000 -0.9065718E-01 ( -2.467eV) occ=1.000 -0.5322796E+00 ( -14.484eV) occ=1.000 -0.5334763E+00 ( -14.517eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.207 0.360 0.187> orbital energies: 0.9576630E-01 ( 2.606eV) occ=1.000 0.6495063E-01 ( 1.767eV) occ=1.000 0.4534482E-01 ( 1.234eV) occ=1.000 0.2171612E-01 ( 0.591eV) occ=1.000 -0.6424393E-01 ( -1.748eV) occ=1.000 -0.1206739E+00 ( -3.284eV) occ=1.000 -0.5266387E+00 ( -14.331eV) occ=1.000 -0.5518569E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9379347E-01 ( 2.552eV) occ=1.000 0.6592281E-01 ( 1.794eV) occ=1.000 0.5107970E-01 ( 1.390eV) occ=1.000 0.1543648E-01 ( 0.420eV) occ=1.000 -0.6586571E-01 ( -1.792eV) occ=1.000 -0.1172892E+00 ( -3.192eV) occ=1.000 -0.5271071E+00 ( -14.343eV) occ=1.000 -0.5514372E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.183> orbital energies: 0.9368084E-01 ( 2.549eV) occ=1.000 0.6679108E-01 ( 1.817eV) occ=1.000 0.5087011E-01 ( 1.384eV) occ=1.000 0.1720748E-01 ( 0.468eV) occ=1.000 -0.6761259E-01 ( -1.840eV) occ=1.000 -0.1174427E+00 ( -3.196eV) occ=1.000 -0.5271932E+00 ( -14.346eV) occ=1.000 -0.5514291E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1048736E+00 ( 2.854eV) occ=1.000 0.1044671E+00 ( 2.843eV) occ=1.000 0.8270158E-01 ( 2.250eV) occ=1.000 0.8189561E-01 ( 2.229eV) occ=1.000 -0.3936733E-01 ( -1.071eV) occ=1.000 -0.1414584E+00 ( -3.849eV) occ=1.000 -0.5298831E+00 ( -14.419eV) occ=1.000 -0.5727520E+00 ( -15.585eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.187> orbital energies: 0.9587027E-01 ( 2.609eV) occ=1.000 0.6497345E-01 ( 1.768eV) occ=1.000 0.4531418E-01 ( 1.233eV) occ=1.000 0.2153041E-01 ( 0.586eV) occ=1.000 -0.6409834E-01 ( -1.744eV) occ=1.000 -0.1206925E+00 ( -3.284eV) occ=1.000 -0.5266490E+00 ( -14.331eV) occ=1.000 -0.5518496E+00 ( -15.017eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9557416E-01 ( 2.601eV) occ=1.000 0.6445902E-01 ( 1.754eV) occ=1.000 0.4637745E-01 ( 1.262eV) occ=1.000 0.2053096E-01 ( 0.559eV) occ=1.000 -0.6332692E-01 ( -1.723eV) occ=1.000 -0.1209019E+00 ( -3.290eV) occ=1.000 -0.5257496E+00 ( -14.306eV) occ=1.000 -0.5525210E+00 ( -15.035eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.207 0.360 -0.184> orbital energies: 0.9359125E-01 ( 2.547eV) occ=1.000 0.6675518E-01 ( 1.817eV) occ=1.000 0.5088162E-01 ( 1.385eV) occ=1.000 0.1732861E-01 ( 0.472eV) occ=1.000 -0.6769598E-01 ( -1.842eV) occ=1.000 -0.1174148E+00 ( -3.195eV) occ=1.000 -0.5272467E+00 ( -14.347eV) occ=1.000 -0.5513830E+00 ( -15.004eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.622 0.360 -0.186> orbital energies: 0.5643895E-01 ( 1.536eV) occ=1.000 0.4444200E-01 ( 1.209eV) occ=1.000 0.4261539E-01 ( 1.160eV) occ=1.000 0.1968963E-02 ( 0.054eV) occ=1.000 -0.8914920E-01 ( -2.426eV) occ=1.000 -0.9064952E-01 ( -2.467eV) occ=1.000 -0.5322412E+00 ( -14.483eV) occ=1.000 -0.5335145E+00 ( -14.518eV) occ=1.000 Total BAND energy : -0.3439043851E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00000 0.00025) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00002 -0.00027 ) 2 O ( 0.00007 -0.00020 0.00036 ) 3 O ( -0.00007 0.00018 0.00015 ) 4 H ( -0.00002 -0.00001 -0.00081 ) 5 H ( 0.00006 0.00004 -0.00070 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.120452E-02 |F|/nion = 0.240905E-03 max|Fatom|= 0.806758E-03 ( 0.041eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4291 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4291 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4291 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00051 0.00055 0.00005 ) ( 0.00034 0.00031 0.00008 ) ( 0.00008 0.00016 0.00012 ) =================================================== |S| = 0.91408E-03 pressure = 0.312E-03 au = 0.919E-01 Mbar = 0.919E+01 GPa = 0.907E+05 atm dE/da = 0.00028 dE/db = 0.00031 dE/dc = 0.00012 dE/dalpha = -0.00094 dE/dbeta = -0.00049 dE/dgamma = -0.00321 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258172E+01 main loop : 0.426287E+01 epilogue : 0.438570E+00 total : 0.728316E+01 cputime/step: 0.835857E-01 ( 51 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.195835E+00 0.383990E-02 dot products : 0.752738E+00 0.147596E-01 geodesic : 0.144458E+00 0.283251E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.266838E+00 0.523212E-02 local pseudopotentials : 0.153327E-02 0.300641E-04 non-local pseudopotentials : 0.111138E+00 0.217918E-02 hartree potentials : 0.393486E-02 0.771541E-04 ion-ion interaction : 0.208817E-01 0.409444E-03 structure factors : 0.482699E-02 0.946468E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.183746E+00 0.360286E-02 queue fft : 0.868841E+00 0.170361E-01 queue fft (serial) : 0.205491E+00 0.402923E-02 queue fft (message passing): 0.646358E+00 0.126737E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:23 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 145 -34.39043851 1.3D-05 0.00683 0.00233 0.00009 0.00039 1669.5 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:23 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4303 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4303 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.160975E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.221372E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.344726E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.916 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.028 -0.063 8.476 > reciprocal: b1=< 1.248 0.000 -0.004 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.477 alpha= 90.426 beta= 89.622 gamma= 120.079 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64306803 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4212 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043443E+02 -0.11779E-05 0.46903E-04 20 -0.3439043679E+02 -0.82205E-07 0.22913E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:27 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043679E+02 ( -0.68781E+01/ion) total orbital energy: -0.2063225505E+01 ( -0.25790E+00/electron) hartree energy : 0.1088216349E+02 ( 0.13603E+01/electron) exc-corr energy : -0.8633153614E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2375076016E+02 ( -0.47502E+01/ion) K.S. kinetic energy : 0.2430919272E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159421525E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1958886041E+01 ( -0.24486E+00/electron) K.S. V_Hart energy : 0.2176432699E+02 ( 0.27205E+01/electron) K.S. V_xc energy : -0.1093886598E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122061237E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5691986E-01 ( 1.549eV) occ=1.000 0.4482973E-01 ( 1.220eV) occ=1.000 0.4316417E-01 ( 1.175eV) occ=1.000 0.2469651E-02 ( 0.067eV) occ=1.000 -0.8851177E-01 ( -2.409eV) occ=1.000 -0.9037111E-01 ( -2.459eV) occ=1.000 -0.5316041E+00 ( -14.466eV) occ=1.000 -0.5330064E+00 ( -14.504eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9630396E-01 ( 2.621eV) occ=1.000 0.6537141E-01 ( 1.779eV) occ=1.000 0.4579487E-01 ( 1.246eV) occ=1.000 0.2218803E-01 ( 0.604eV) occ=1.000 -0.6374918E-01 ( -1.735eV) occ=1.000 -0.1201629E+00 ( -3.270eV) occ=1.000 -0.5261045E+00 ( -14.316eV) occ=1.000 -0.5512636E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9482286E-01 ( 2.580eV) occ=1.000 0.6715844E-01 ( 1.827eV) occ=1.000 0.5154193E-01 ( 1.403eV) occ=1.000 0.1573038E-01 ( 0.428eV) occ=1.000 -0.6547580E-01 ( -1.782eV) occ=1.000 -0.1169867E+00 ( -3.183eV) occ=1.000 -0.5266113E+00 ( -14.330eV) occ=1.000 -0.5510780E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9409772E-01 ( 2.561eV) occ=1.000 0.6716520E-01 ( 1.828eV) occ=1.000 0.5138969E-01 ( 1.398eV) occ=1.000 0.1773978E-01 ( 0.483eV) occ=1.000 -0.6703462E-01 ( -1.824eV) occ=1.000 -0.1169933E+00 ( -3.184eV) occ=1.000 -0.5266279E+00 ( -14.330eV) occ=1.000 -0.5508676E+00 ( -14.990eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1058344E+00 ( 2.880eV) occ=1.000 0.1049667E+00 ( 2.856eV) occ=1.000 0.8316149E-01 ( 2.263eV) occ=1.000 0.8286609E-01 ( 2.255eV) occ=1.000 -0.3878738E-01 ( -1.055eV) occ=1.000 -0.1411796E+00 ( -3.842eV) occ=1.000 -0.5293819E+00 ( -14.405eV) occ=1.000 -0.5723955E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9626576E-01 ( 2.620eV) occ=1.000 0.6536231E-01 ( 1.779eV) occ=1.000 0.4587490E-01 ( 1.248eV) occ=1.000 0.2215281E-01 ( 0.603eV) occ=1.000 -0.6365518E-01 ( -1.732eV) occ=1.000 -0.1202405E+00 ( -3.272eV) occ=1.000 -0.5260087E+00 ( -14.314eV) occ=1.000 -0.5513505E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9662339E-01 ( 2.629eV) occ=1.000 0.6567491E-01 ( 1.787eV) occ=1.000 0.4680724E-01 ( 1.274eV) occ=1.000 0.2084178E-01 ( 0.567eV) occ=1.000 -0.6272465E-01 ( -1.707eV) occ=1.000 -0.1207841E+00 ( -3.287eV) occ=1.000 -0.5252091E+00 ( -14.292eV) occ=1.000 -0.5521962E+00 ( -15.026eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9408447E-01 ( 2.560eV) occ=1.000 0.6721011E-01 ( 1.829eV) occ=1.000 0.5135007E-01 ( 1.397eV) occ=1.000 0.1786432E-01 ( 0.486eV) occ=1.000 -0.6712262E-01 ( -1.827eV) occ=1.000 -0.1170613E+00 ( -3.185eV) occ=1.000 -0.5266107E+00 ( -14.330eV) occ=1.000 -0.5508748E+00 ( -14.990eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5691762E-01 ( 1.549eV) occ=1.000 0.4482124E-01 ( 1.220eV) occ=1.000 0.4317070E-01 ( 1.175eV) occ=1.000 0.2470161E-02 ( 0.067eV) occ=1.000 -0.8855478E-01 ( -2.410eV) occ=1.000 -0.9032602E-01 ( -2.458eV) occ=1.000 -0.5316189E+00 ( -14.466eV) occ=1.000 -0.5329919E+00 ( -14.504eV) occ=1.000 Total BAND energy : -0.3439043679E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258521E+01 main loop : 0.115547E+01 epilogue : 0.418984E+00 total : 0.415966E+01 cputime/step: 0.304070E-01 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.139548E+00 0.367232E-02 dot products : 0.326459E+00 0.859102E-02 geodesic : 0.109855E+00 0.289091E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.196358E+00 0.516731E-02 local pseudopotentials : 0.123024E-03 0.323747E-05 non-local pseudopotentials : 0.634420E-01 0.166953E-02 hartree potentials : 0.297451E-02 0.782766E-04 ion-ion interaction : 0.358295E-02 0.942883E-04 structure factors : 0.262045E-02 0.689593E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.132123E+00 0.347691E-02 queue fft : 0.646850E+00 0.170224E-01 queue fft (serial) : 0.152288E+00 0.400757E-02 queue fft (message passing): 0.481810E+00 0.126792E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:27 2012 <<< Line search: step= 0.25 grad=-5.2D-05 hess= 2.4D-04 energy= -34.390437 mode=bracket new step= 0.11 predicted energy= -34.390441 -------- Step 146 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00064174 0.00022396 0.00086631 2 O 8.0000 0.88786639 1.54583483 1.03873265 3 O 8.0000 1.79914490 -0.03521635 3.44793344 4 H 1.0000 0.89090789 1.53434899 1.98446554 5 H 1.0000 1.79045990 -0.02599447 2.50324622 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.667 -1.538 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.031 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.400 beta= 89.603 gamma= 119.966 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.246 0.000 -0.005 > b2=< 0.623 1.080 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:27 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4297 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4297 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4297 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.111594E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.140488E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.158073E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.041 -2.906 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.034 -0.059 8.476 > reciprocal: b1=< 1.246 0.000 -0.005 > b2=< 0.623 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.400 beta= 89.603 gamma= 119.966 volume : 248.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.64344304 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.415 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.415 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4205 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:30 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439044299E+02 -0.34154E-06 0.14688E-04 20 -0.3439044346E+02 -0.99789E-07 0.35885E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:31 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439044346E+02 ( -0.68781E+01/ion) total orbital energy: -0.2067965174E+01 ( -0.25850E+00/electron) hartree energy : 0.1088864349E+02 ( 0.13611E+01/electron) exc-corr energy : -0.8632326719E+01 ( -0.10790E+01/electron) ion-ion energy : -0.2373932374E+02 ( -0.47479E+01/ion) K.S. kinetic energy : 0.2430623726E+02 ( 0.30383E+01/electron) K.S. V_l energy : -0.1159957478E+02 ( -0.14499E+01/electron) K.S. V_nl energy : -0.1958560862E+01 ( -0.24482E+00/electron) K.S. V_Hart energy : 0.2177728699E+02 ( 0.27222E+01/electron) K.S. V_xc energy : -0.1093781566E+02 ( -0.13672E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1118504804E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.185> orbital energies: 0.5664220E-01 ( 1.541eV) occ=1.000 0.4456826E-01 ( 1.213eV) occ=1.000 0.4289438E-01 ( 1.167eV) occ=1.000 0.2188705E-02 ( 0.060eV) occ=1.000 -0.8886286E-01 ( -2.418eV) occ=1.000 -0.9053159E-01 ( -2.464eV) occ=1.000 -0.5319854E+00 ( -14.476eV) occ=1.000 -0.5332697E+00 ( -14.511eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9599756E-01 ( 2.612eV) occ=1.000 0.6513173E-01 ( 1.772eV) occ=1.000 0.4553876E-01 ( 1.239eV) occ=1.000 0.2191965E-01 ( 0.596eV) occ=1.000 -0.6402770E-01 ( -1.742eV) occ=1.000 -0.1204503E+00 ( -3.278eV) occ=1.000 -0.5264056E+00 ( -14.324eV) occ=1.000 -0.5515971E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9424050E-01 ( 2.564eV) occ=1.000 0.6646125E-01 ( 1.809eV) occ=1.000 0.5128164E-01 ( 1.395eV) occ=1.000 0.1556450E-01 ( 0.424eV) occ=1.000 -0.6569492E-01 ( -1.788eV) occ=1.000 -0.1171572E+00 ( -3.188eV) occ=1.000 -0.5268907E+00 ( -14.338eV) occ=1.000 -0.5512804E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.415 0.000 0.184> orbital energies: 0.9386116E-01 ( 2.554eV) occ=1.000 0.6695216E-01 ( 1.822eV) occ=1.000 0.5109472E-01 ( 1.390eV) occ=1.000 0.1743846E-01 ( 0.475eV) occ=1.000 -0.6736008E-01 ( -1.833eV) occ=1.000 -0.1172459E+00 ( -3.190eV) occ=1.000 -0.5269464E+00 ( -14.339eV) occ=1.000 -0.5511833E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1052846E+00 ( 2.865eV) occ=1.000 0.1046907E+00 ( 2.849eV) occ=1.000 0.8290169E-01 ( 2.256eV) occ=1.000 0.8231696E-01 ( 2.240eV) occ=1.000 -0.3911328E-01 ( -1.064eV) occ=1.000 -0.1413365E+00 ( -3.846eV) occ=1.000 -0.5296644E+00 ( -14.413eV) occ=1.000 -0.5725962E+00 ( -15.581eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.415 0.000 -0.187> orbital energies: 0.9604084E-01 ( 2.613eV) occ=1.000 0.6514123E-01 ( 1.773eV) occ=1.000 0.4555624E-01 ( 1.240eV) occ=1.000 0.2179926E-01 ( 0.593eV) occ=1.000 -0.6390516E-01 ( -1.739eV) occ=1.000 -0.1204949E+00 ( -3.279eV) occ=1.000 -0.5263692E+00 ( -14.323eV) occ=1.000 -0.5516313E+00 ( -15.011eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9602881E-01 ( 2.613eV) occ=1.000 0.6498871E-01 ( 1.768eV) occ=1.000 0.4656467E-01 ( 1.267eV) occ=1.000 0.2066515E-01 ( 0.562eV) occ=1.000 -0.6306312E-01 ( -1.716eV) occ=1.000 -0.1208511E+00 ( -3.289eV) occ=1.000 -0.5255136E+00 ( -14.300eV) occ=1.000 -0.5523794E+00 ( -15.031eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9380543E-01 ( 2.553eV) occ=1.000 0.6695227E-01 ( 1.822eV) occ=1.000 0.5108384E-01 ( 1.390eV) occ=1.000 0.1756091E-01 ( 0.478eV) occ=1.000 -0.6744335E-01 ( -1.835eV) occ=1.000 -0.1172603E+00 ( -3.191eV) occ=1.000 -0.5269687E+00 ( -14.340eV) occ=1.000 -0.5511606E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.185> orbital energies: 0.5664608E-01 ( 1.541eV) occ=1.000 0.4460393E-01 ( 1.214eV) occ=1.000 0.4285717E-01 ( 1.166eV) occ=1.000 0.2184530E-02 ( 0.059eV) occ=1.000 -0.8888907E-01 ( -2.419eV) occ=1.000 -0.9050769E-01 ( -2.463eV) occ=1.000 -0.5319694E+00 ( -14.476eV) occ=1.000 -0.5332855E+00 ( -14.512eV) occ=1.000 Total BAND energy : -0.3439044346E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00021) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00001 -0.00023 ) 2 O ( 0.00007 -0.00025 0.00041 ) 3 O ( -0.00008 0.00023 0.00002 ) 4 H ( 0.00001 -0.00005 -0.00071 ) 5 H ( 0.00003 0.00007 -0.00061 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.111441E-02 |F|/nion = 0.222882E-03 max|Fatom|= 0.714969E-03 ( 0.037eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4297 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4297 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4297 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00020 0.00022 0.00002 ) ( 0.00014 0.00012 0.00004 ) ( 0.00003 0.00008 0.00006 ) =================================================== |S| = 0.37082E-03 pressure = 0.128E-03 au = 0.376E-01 Mbar = 0.376E+01 GPa = 0.371E+05 atm dE/da = 0.00010 dE/db = 0.00012 dE/dc = 0.00006 dE/dalpha = -0.00044 dE/dbeta = -0.00019 dE/dgamma = -0.00130 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258806E+01 main loop : 0.366349E+01 epilogue : 0.396086E+00 total : 0.664764E+01 cputime/step: 0.118177E+00 ( 31 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.124363E+00 0.401170E-02 dot products : 0.671443E+00 0.216595E-01 geodesic : 0.852225E-01 0.274911E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.164074E+00 0.529272E-02 local pseudopotentials : 0.152373E-02 0.491527E-04 non-local pseudopotentials : 0.777602E-01 0.250839E-02 hartree potentials : 0.243688E-02 0.786089E-04 ion-ion interaction : 0.190980E-01 0.616066E-03 structure factors : 0.288365E-02 0.930209E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.115324E+00 0.372014E-02 queue fft : 0.528111E+00 0.170358E-01 queue fft (serial) : 0.124877E+00 0.402828E-02 queue fft (message passing): 0.392905E+00 0.126744E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:34 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 146 -34.39044346 -5.0D-06 0.00604 0.00205 0.00036 0.00156 1680.3 ok ok Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:34 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4308 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4308 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.122513E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.161132E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.111033E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.336104E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.031 -2.923 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.027 -0.068 8.476 > reciprocal: b1=< 1.249 0.000 -0.004 > b2=< 0.628 1.080 0.007 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.818 c= 8.476 alpha= 90.462 beta= 89.608 gamma= 120.161 volume : 248.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.64282095 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.188> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.184> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4212 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:36 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439042607E+02 -0.10336E-05 0.44469E-04 20 -0.3439042818E+02 -0.80433E-07 0.26593E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:38 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439042818E+02 ( -0.68781E+01/ion) total orbital energy: -0.2059804486E+01 ( -0.25748E+00/electron) hartree energy : 0.1087743255E+02 ( 0.13597E+01/electron) exc-corr energy : -0.8633734356E+01 ( -0.10792E+01/electron) ion-ion energy : -0.2375906290E+02 ( -0.47518E+01/ion) K.S. kinetic energy : 0.2431122988E+02 ( 0.30389E+01/electron) K.S. V_l energy : -0.1159029139E+02 ( -0.14488E+01/electron) K.S. V_nl energy : -0.1959105193E+01 ( -0.24489E+00/electron) K.S. V_Hart energy : 0.2175486510E+02 ( 0.27194E+01/electron) K.S. V_xc energy : -0.1093960612E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1124639771E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.186> orbital energies: 0.5711793E-01 ( 1.554eV) occ=1.000 0.4501893E-01 ( 1.225eV) occ=1.000 0.4335383E-01 ( 1.180eV) occ=1.000 0.2668398E-02 ( 0.073eV) occ=1.000 -0.8826478E-01 ( -2.402eV) occ=1.000 -0.9024094E-01 ( -2.456eV) occ=1.000 -0.5313261E+00 ( -14.458eV) occ=1.000 -0.5328197E+00 ( -14.499eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.188> orbital energies: 0.9652722E-01 ( 2.627eV) occ=1.000 0.6553891E-01 ( 1.783eV) occ=1.000 0.4597834E-01 ( 1.251eV) occ=1.000 0.2237034E-01 ( 0.609eV) occ=1.000 -0.6354226E-01 ( -1.729eV) occ=1.000 -0.1199505E+00 ( -3.264eV) occ=1.000 -0.5258882E+00 ( -14.310eV) occ=1.000 -0.5510218E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9522754E-01 ( 2.591eV) occ=1.000 0.6764641E-01 ( 1.841eV) occ=1.000 0.5174801E-01 ( 1.408eV) occ=1.000 0.1585427E-01 ( 0.431eV) occ=1.000 -0.6531459E-01 ( -1.777eV) occ=1.000 -0.1168473E+00 ( -3.180eV) occ=1.000 -0.5264225E+00 ( -14.325eV) occ=1.000 -0.5509238E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9428012E-01 ( 2.566eV) occ=1.000 0.6732665E-01 ( 1.832eV) occ=1.000 0.5159601E-01 ( 1.404eV) occ=1.000 0.1795717E-01 ( 0.489eV) occ=1.000 -0.6680529E-01 ( -1.818eV) occ=1.000 -0.1168162E+00 ( -3.179eV) occ=1.000 -0.5263861E+00 ( -14.324eV) occ=1.000 -0.5506488E+00 ( -14.984eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1062004E+00 ( 2.890eV) occ=1.000 0.1051909E+00 ( 2.862eV) occ=1.000 0.8335504E-01 ( 2.268eV) occ=1.000 0.8324448E-01 ( 2.265eV) occ=1.000 -0.3854762E-01 ( -1.049eV) occ=1.000 -0.1410603E+00 ( -3.838eV) occ=1.000 -0.5291757E+00 ( -14.400eV) occ=1.000 -0.5722518E+00 ( -15.572eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9644936E-01 ( 2.625eV) occ=1.000 0.6552133E-01 ( 1.783eV) occ=1.000 0.4608352E-01 ( 1.254eV) occ=1.000 0.2238528E-01 ( 0.609eV) occ=1.000 -0.6345721E-01 ( -1.727eV) occ=1.000 -0.1200496E+00 ( -3.267eV) occ=1.000 -0.5257629E+00 ( -14.307eV) occ=1.000 -0.5511349E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.182> orbital energies: 0.9702707E-01 ( 2.640eV) occ=1.000 0.6616246E-01 ( 1.800eV) occ=1.000 0.4701022E-01 ( 1.279eV) occ=1.000 0.2100270E-01 ( 0.572eV) occ=1.000 -0.6249977E-01 ( -1.701eV) occ=1.000 -0.1207382E+00 ( -3.285eV) occ=1.000 -0.5249716E+00 ( -14.285eV) occ=1.000 -0.5520811E+00 ( -15.023eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9428606E-01 ( 2.566eV) occ=1.000 0.6738997E-01 ( 1.834eV) occ=1.000 0.5154083E-01 ( 1.403eV) occ=1.000 0.1807712E-01 ( 0.492eV) occ=1.000 -0.6688150E-01 ( -1.820eV) occ=1.000 -0.1169171E+00 ( -3.182eV) occ=1.000 -0.5263480E+00 ( -14.323eV) occ=1.000 -0.5506718E+00 ( -14.985eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.184> orbital energies: 0.5711637E-01 ( 1.554eV) occ=1.000 0.4499437E-01 ( 1.224eV) occ=1.000 0.4338015E-01 ( 1.180eV) occ=1.000 0.2671470E-02 ( 0.073eV) occ=1.000 -0.8832558E-01 ( -2.403eV) occ=1.000 -0.9017938E-01 ( -2.454eV) occ=1.000 -0.5313566E+00 ( -14.459eV) occ=1.000 -0.5327896E+00 ( -14.498eV) occ=1.000 Total BAND energy : -0.3439042818E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260373E+01 main loop : 0.118144E+01 epilogue : 0.470346E+00 total : 0.425551E+01 cputime/step: 0.302933E-01 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.144336E+00 0.370093E-02 dot products : 0.342399E+00 0.877946E-02 geodesic : 0.111161E+00 0.285028E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.200441E+00 0.513952E-02 local pseudopotentials : 0.123024E-03 0.315446E-05 non-local pseudopotentials : 0.643744E-01 0.165063E-02 hartree potentials : 0.301933E-02 0.774188E-04 ion-ion interaction : 0.360084E-02 0.923291E-04 structure factors : 0.266933E-02 0.684443E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.135750E+00 0.348076E-02 queue fft : 0.660632E+00 0.169393E-01 queue fft (serial) : 0.156202E+00 0.400518E-02 queue fft (message passing): 0.490684E+00 0.125816E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:38 2012 <<< Line search: step= 0.70 grad=-8.1D-06 hess= 4.3D-05 energy= -34.390428 mode=bracket new step= 0.09 predicted energy= -34.390444 -------- Step 147 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00063749 0.00022138 0.00083854 2 O 8.0000 0.88748743 1.54528918 1.03869699 3 O 8.0000 1.79834713 -0.03658516 3.44786657 4 H 1.0000 0.89046825 1.53363494 1.98440451 5 H 1.0000 1.78972253 -0.02718200 2.50317276 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.667 -1.539 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.017 -0.032 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.408 beta= 89.604 gamma= 119.992 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.623 1.080 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:38 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4298 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4298 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.247785E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.161301E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.338583E-07 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.039 -2.909 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.033 -0.060 8.476 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.623 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.477 alpha= 90.408 beta= 89.604 gamma= 119.992 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64335944 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.623 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.623 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043776E+02 -0.79464E-06 0.33300E-04 20 -0.3439043926E+02 -0.78924E-07 0.15968E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:42 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043926E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066913643E+01 ( -0.25836E+00/electron) hartree energy : 0.1088707111E+02 ( 0.13609E+01/electron) exc-corr energy : -0.8632502032E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374199096E+02 ( -0.47484E+01/ion) K.S. kinetic energy : 0.2430685362E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159828136E+02 ( -0.14498E+01/electron) K.S. V_nl energy : -0.1958600578E+01 ( -0.24483E+00/electron) K.S. V_Hart energy : 0.2177414222E+02 ( 0.27218E+01/electron) K.S. V_xc energy : -0.1093803849E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119346110E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.623 0.360 0.185> orbital energies: 0.5670608E-01 ( 1.543eV) occ=1.000 0.4462927E-01 ( 1.214eV) occ=1.000 0.4295526E-01 ( 1.169eV) occ=1.000 0.2253641E-02 ( 0.061eV) occ=1.000 -0.8878495E-01 ( -2.416eV) occ=1.000 -0.9049433E-01 ( -2.462eV) occ=1.000 -0.5319000E+00 ( -14.474eV) occ=1.000 -0.5332128E+00 ( -14.510eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9606489E-01 ( 2.614eV) occ=1.000 0.6518303E-01 ( 1.774eV) occ=1.000 0.4559433E-01 ( 1.241eV) occ=1.000 0.2197659E-01 ( 0.598eV) occ=1.000 -0.6396470E-01 ( -1.741eV) occ=1.000 -0.1203852E+00 ( -3.276eV) occ=1.000 -0.5263394E+00 ( -14.323eV) occ=1.000 -0.5515228E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9436738E-01 ( 2.568eV) occ=1.000 0.6661516E-01 ( 1.813eV) occ=1.000 0.5134196E-01 ( 1.397eV) occ=1.000 0.1560155E-01 ( 0.425eV) occ=1.000 -0.6564607E-01 ( -1.786eV) occ=1.000 -0.1171175E+00 ( -3.187eV) occ=1.000 -0.5268310E+00 ( -14.336eV) occ=1.000 -0.5512355E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9391432E-01 ( 2.556eV) occ=1.000 0.6699919E-01 ( 1.823eV) occ=1.000 0.5115843E-01 ( 1.392eV) occ=1.000 0.1750488E-01 ( 0.476eV) occ=1.000 -0.6728777E-01 ( -1.831eV) occ=1.000 -0.1171902E+00 ( -3.189eV) occ=1.000 -0.5268744E+00 ( -14.337eV) occ=1.000 -0.5511146E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054014E+00 ( 2.868eV) occ=1.000 0.1047565E+00 ( 2.851eV) occ=1.000 0.8295942E-01 ( 2.257eV) occ=1.000 0.8243739E-01 ( 2.243eV) occ=1.000 -0.3903944E-01 ( -1.062eV) occ=1.000 -0.1413014E+00 ( -3.845eV) occ=1.000 -0.5296020E+00 ( -14.411eV) occ=1.000 -0.5725528E+00 ( -15.580eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9609252E-01 ( 2.615eV) occ=1.000 0.6518914E-01 ( 1.774eV) occ=1.000 0.4562360E-01 ( 1.241eV) occ=1.000 0.2187452E-01 ( 0.595eV) occ=1.000 -0.6384723E-01 ( -1.737eV) occ=1.000 -0.1204371E+00 ( -3.277eV) occ=1.000 -0.5262911E+00 ( -14.321eV) occ=1.000 -0.5515677E+00 ( -15.009eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9615702E-01 ( 2.617eV) occ=1.000 0.6514122E-01 ( 1.773eV) occ=1.000 0.4662197E-01 ( 1.269eV) occ=1.000 0.2070828E-01 ( 0.564eV) occ=1.000 -0.6298948E-01 ( -1.714eV) occ=1.000 -0.1208381E+00 ( -3.288eV) occ=1.000 -0.5254439E+00 ( -14.298eV) occ=1.000 -0.5523425E+00 ( -15.030eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9386737E-01 ( 2.554eV) occ=1.000 0.6700839E-01 ( 1.823eV) occ=1.000 0.5114046E-01 ( 1.392eV) occ=1.000 0.1762637E-01 ( 0.480eV) occ=1.000 -0.6737383E-01 ( -1.833eV) occ=1.000 -0.1172164E+00 ( -3.190eV) occ=1.000 -0.5268888E+00 ( -14.337eV) occ=1.000 -0.5510980E+00 ( -14.996eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.623 0.360 -0.185> orbital energies: 0.5670810E-01 ( 1.543eV) occ=1.000 0.4465688E-01 ( 1.215eV) occ=1.000 0.4292518E-01 ( 1.168eV) occ=1.000 0.2251794E-02 ( 0.061eV) occ=1.000 -0.8881487E-01 ( -2.417eV) occ=1.000 -0.9046626E-01 ( -2.462eV) occ=1.000 -0.5318901E+00 ( -14.474eV) occ=1.000 -0.5332225E+00 ( -14.510eV) occ=1.000 Total BAND energy : -0.3439043926E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00018) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00002 -0.00020 ) 2 O ( 0.00005 -0.00020 0.00040 ) 3 O ( -0.00006 0.00017 -0.00002 ) 4 H ( 0.00002 -0.00004 -0.00066 ) 5 H ( 0.00003 0.00007 -0.00058 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.103023E-02 |F|/nion = 0.206046E-03 max|Fatom|= 0.660930E-03 ( 0.034eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4298 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4298 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00009 0.00010 0.00001 ) ( 0.00007 0.00006 0.00002 ) ( 0.00001 0.00004 0.00005 ) =================================================== |S| = 0.17563E-03 pressure = 0.642E-04 au = 0.189E-01 Mbar = 0.189E+01 GPa = 0.187E+05 atm dE/da = 0.00005 dE/db = 0.00006 dE/dc = 0.00005 dE/dalpha = -0.00024 dE/dbeta = -0.00009 dE/dgamma = -0.00060 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260666E+01 main loop : 0.389185E+01 epilogue : 0.414448E+00 total : 0.691296E+01 cputime/step: 0.108107E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.142290E+00 0.395249E-02 dot products : 0.706425E+00 0.196229E-01 geodesic : 0.104599E+00 0.290553E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.189178E+00 0.525494E-02 local pseudopotentials : 0.150514E-02 0.418093E-04 non-local pseudopotentials : 0.853336E-01 0.237038E-02 hartree potentials : 0.283790E-02 0.788305E-04 ion-ion interaction : 0.190883E-01 0.530230E-03 structure factors : 0.317356E-02 0.881545E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.132437E+00 0.367879E-02 queue fft : 0.612208E+00 0.170058E-01 queue fft (serial) : 0.145177E+00 0.403270E-02 queue fft (message passing): 0.454987E+00 0.126385E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:45 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 147 -34.39043926 4.2D-06 0.00559 0.00189 0.00011 0.00046 1691.5 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:45 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4301 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4301 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.111324E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.036 -2.914 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.034 -0.065 8.476 > reciprocal: b1=< 1.248 0.000 -0.005 > b2=< 0.625 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.818 b= 5.819 c= 8.476 alpha= 90.439 beta= 89.584 gamma= 120.053 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64317632 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:48 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043789E+02 -0.14111E-06 0.70875E-05 20 -0.3439043798E+02 -0.93657E-07 0.64228E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:48 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043798E+02 ( -0.68781E+01/ion) total orbital energy: -0.2064333038E+01 ( -0.25804E+00/electron) hartree energy : 0.1088348780E+02 ( 0.13604E+01/electron) exc-corr energy : -0.8632962103E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374827852E+02 ( -0.47497E+01/ion) K.S. kinetic energy : 0.2430849560E+02 ( 0.30386E+01/electron) K.S. V_l energy : -0.1159532315E+02 ( -0.14494E+01/electron) K.S. V_nl energy : -0.1958795543E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2176697560E+02 ( 0.27209E+01/electron) K.S. V_xc energy : -0.1093862348E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1121322612E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5685963E-01 ( 1.547eV) occ=1.000 0.4478300E-01 ( 1.219eV) occ=1.000 0.4309344E-01 ( 1.173eV) occ=1.000 0.2406647E-02 ( 0.065eV) occ=1.000 -0.8859659E-01 ( -2.411eV) occ=1.000 -0.9040480E-01 ( -2.460eV) occ=1.000 -0.5316920E+00 ( -14.468eV) occ=1.000 -0.5330758E+00 ( -14.506eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9623175E-01 ( 2.619eV) occ=1.000 0.6531114E-01 ( 1.777eV) occ=1.000 0.4573460E-01 ( 1.245eV) occ=1.000 0.2212459E-01 ( 0.602eV) occ=1.000 -0.6381232E-01 ( -1.736eV) occ=1.000 -0.1202278E+00 ( -3.272eV) occ=1.000 -0.5261775E+00 ( -14.318eV) occ=1.000 -0.5513445E+00 ( -15.003eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9467522E-01 ( 2.576eV) occ=1.000 0.6698028E-01 ( 1.823eV) occ=1.000 0.5149917E-01 ( 1.401eV) occ=1.000 0.1567823E-01 ( 0.427eV) occ=1.000 -0.6551056E-01 ( -1.783eV) occ=1.000 -0.1170148E+00 ( -3.184eV) occ=1.000 -0.5266902E+00 ( -14.332eV) occ=1.000 -0.5511220E+00 ( -14.997eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9405385E-01 ( 2.559eV) occ=1.000 0.6712800E-01 ( 1.827eV) occ=1.000 0.5131682E-01 ( 1.396eV) occ=1.000 0.1768155E-01 ( 0.481eV) occ=1.000 -0.6712844E-01 ( -1.827eV) occ=1.000 -0.1170596E+00 ( -3.185eV) occ=1.000 -0.5266915E+00 ( -14.332eV) occ=1.000 -0.5509548E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1056821E+00 ( 2.876eV) occ=1.000 0.1049257E+00 ( 2.855eV) occ=1.000 0.8310568E-01 ( 2.261eV) occ=1.000 0.8272947E-01 ( 2.251eV) occ=1.000 -0.3886232E-01 ( -1.058eV) occ=1.000 -0.1412126E+00 ( -3.843eV) occ=1.000 -0.5294473E+00 ( -14.407eV) occ=1.000 -0.5724477E+00 ( -15.577eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9623740E-01 ( 2.619eV) occ=1.000 0.6531338E-01 ( 1.777eV) occ=1.000 0.4577244E-01 ( 1.246eV) occ=1.000 0.2205618E-01 ( 0.600eV) occ=1.000 -0.6369890E-01 ( -1.733eV) occ=1.000 -0.1202932E+00 ( -3.273eV) occ=1.000 -0.5261154E+00 ( -14.316eV) occ=1.000 -0.5514018E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9646024E-01 ( 2.625eV) occ=1.000 0.6550968E-01 ( 1.783eV) occ=1.000 0.4678583E-01 ( 1.273eV) occ=1.000 0.2082387E-01 ( 0.567eV) occ=1.000 -0.6282043E-01 ( -1.709eV) occ=1.000 -0.1208053E+00 ( -3.287eV) occ=1.000 -0.5252590E+00 ( -14.293eV) occ=1.000 -0.5522644E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9402093E-01 ( 2.558eV) occ=1.000 0.6714744E-01 ( 1.827eV) occ=1.000 0.5128951E-01 ( 1.396eV) occ=1.000 0.1779345E-01 ( 0.484eV) occ=1.000 -0.6719777E-01 ( -1.829eV) occ=1.000 -0.1171065E+00 ( -3.187eV) occ=1.000 -0.5266941E+00 ( -14.332eV) occ=1.000 -0.5509470E+00 ( -14.992eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5685986E-01 ( 1.547eV) occ=1.000 0.4480216E-01 ( 1.219eV) occ=1.000 0.4307102E-01 ( 1.172eV) occ=1.000 0.2404666E-02 ( 0.065eV) occ=1.000 -0.8863829E-01 ( -2.412eV) occ=1.000 -0.9036417E-01 ( -2.459eV) occ=1.000 -0.5316906E+00 ( -14.468eV) occ=1.000 -0.5330774E+00 ( -14.506eV) occ=1.000 Total BAND energy : -0.3439043798E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.258278E+01 main loop : 0.791768E+00 epilogue : 0.414850E+00 total : 0.378939E+01 cputime/step: 0.304526E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.967411E-01 0.372081E-02 dot products : 0.282801E+00 0.108769E-01 geodesic : 0.704830E-01 0.271088E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133703E+00 0.514240E-02 local pseudopotentials : 0.123024E-03 0.473169E-05 non-local pseudopotentials : 0.439360E-01 0.168985E-02 hartree potentials : 0.200534E-02 0.771284E-04 ion-ion interaction : 0.359607E-02 0.138310E-03 structure factors : 0.193405E-02 0.743865E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.921524E-01 0.354432E-02 queue fft : 0.441935E+00 0.169975E-01 queue fft (serial) : 0.104131E+00 0.400504E-02 queue fft (message passing): 0.328624E+00 0.126394E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:49 2012 <<< Line search: step= 0.50 grad=-2.7D-06 hess= 1.0D-05 energy= -34.390438 mode=bracket new step= 0.13 predicted energy= -34.390439 -------- Step 148 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00063198 0.00021813 0.00079847 2 O 8.0000 0.88731480 1.54492200 1.03863967 3 O 8.0000 1.79817271 -0.03760473 3.44776315 4 H 1.0000 0.89036192 1.53310839 1.98431214 5 H 1.0000 1.78948246 -0.02801954 2.50305909 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.017 -0.033 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.416 beta= 89.599 gamma= 120.008 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:49 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.039 -2.910 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.033 -0.062 8.476 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.476 alpha= 90.416 beta= 89.599 gamma= 120.008 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64331260 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.186> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:51 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043977E+02 -0.60171E-07 0.39182E-05 20 -0.3439043981E+02 -0.40668E-07 0.28017E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:52 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043981E+02 ( -0.68781E+01/ion) total orbital energy: -0.2066172551E+01 ( -0.25827E+00/electron) hartree energy : 0.1088623984E+02 ( 0.13608E+01/electron) exc-corr energy : -0.8632638874E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374360161E+02 ( -0.47487E+01/ion) K.S. kinetic energy : 0.2430738195E+02 ( 0.30384E+01/electron) K.S. V_l energy : -0.1159757185E+02 ( -0.14497E+01/electron) K.S. V_nl energy : -0.1958694623E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177247969E+02 ( 0.27216E+01/electron) K.S. V_xc energy : -0.1093821307E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1119824365E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.186> orbital energies: 0.5675091E-01 ( 1.544eV) occ=1.000 0.4467428E-01 ( 1.216eV) occ=1.000 0.4299596E-01 ( 1.170eV) occ=1.000 0.2297445E-02 ( 0.063eV) occ=1.000 -0.8873334E-01 ( -2.415eV) occ=1.000 -0.9046738E-01 ( -2.462eV) occ=1.000 -0.5318426E+00 ( -14.472eV) occ=1.000 -0.5331717E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9611352E-01 ( 2.615eV) occ=1.000 0.6522132E-01 ( 1.775eV) occ=1.000 0.4563570E-01 ( 1.242eV) occ=1.000 0.2202003E-01 ( 0.599eV) occ=1.000 -0.6392170E-01 ( -1.739eV) occ=1.000 -0.1203415E+00 ( -3.275eV) occ=1.000 -0.5262927E+00 ( -14.321eV) occ=1.000 -0.5514724E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9445433E-01 ( 2.570eV) occ=1.000 0.6671631E-01 ( 1.815eV) occ=1.000 0.5138699E-01 ( 1.398eV) occ=1.000 0.1562493E-01 ( 0.425eV) occ=1.000 -0.6560745E-01 ( -1.785eV) occ=1.000 -0.1170877E+00 ( -3.186eV) occ=1.000 -0.5267897E+00 ( -14.335eV) occ=1.000 -0.5512018E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9395583E-01 ( 2.557eV) occ=1.000 0.6703763E-01 ( 1.824eV) occ=1.000 0.5120508E-01 ( 1.393eV) occ=1.000 0.1755533E-01 ( 0.478eV) occ=1.000 -0.6724290E-01 ( -1.830eV) occ=1.000 -0.1171534E+00 ( -3.188eV) occ=1.000 -0.5268223E+00 ( -14.336eV) occ=1.000 -0.5510689E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1054814E+00 ( 2.870eV) occ=1.000 0.1048052E+00 ( 2.852eV) occ=1.000 0.8300206E-01 ( 2.259eV) occ=1.000 0.8252019E-01 ( 2.246eV) occ=1.000 -0.3898994E-01 ( -1.061eV) occ=1.000 -0.1412754E+00 ( -3.844eV) occ=1.000 -0.5295571E+00 ( -14.410eV) occ=1.000 -0.5725215E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9613549E-01 ( 2.616eV) occ=1.000 0.6522640E-01 ( 1.775eV) occ=1.000 0.4566737E-01 ( 1.243eV) occ=1.000 0.2192663E-01 ( 0.597eV) occ=1.000 -0.6380549E-01 ( -1.736eV) occ=1.000 -0.1203967E+00 ( -3.276eV) occ=1.000 -0.5262409E+00 ( -14.320eV) occ=1.000 -0.5515204E+00 ( -15.008eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9624271E-01 ( 2.619eV) occ=1.000 0.6524322E-01 ( 1.775eV) occ=1.000 0.4666772E-01 ( 1.270eV) occ=1.000 0.2074174E-01 ( 0.564eV) occ=1.000 -0.6294250E-01 ( -1.713eV) occ=1.000 -0.1208265E+00 ( -3.288eV) occ=1.000 -0.5253913E+00 ( -14.297eV) occ=1.000 -0.5523178E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9391252E-01 ( 2.556eV) occ=1.000 0.6704950E-01 ( 1.825eV) occ=1.000 0.5118476E-01 ( 1.393eV) occ=1.000 0.1767428E-01 ( 0.481eV) occ=1.000 -0.6732496E-01 ( -1.832eV) occ=1.000 -0.1171848E+00 ( -3.189eV) occ=1.000 -0.5268337E+00 ( -14.336eV) occ=1.000 -0.5510546E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5675218E-01 ( 1.544eV) occ=1.000 0.4469941E-01 ( 1.216eV) occ=1.000 0.4296771E-01 ( 1.169eV) occ=1.000 0.2295260E-02 ( 0.062eV) occ=1.000 -0.8876602E-01 ( -2.415eV) occ=1.000 -0.9043640E-01 ( -2.461eV) occ=1.000 -0.5318350E+00 ( -14.472eV) occ=1.000 -0.5331794E+00 ( -14.509eV) occ=1.000 Total BAND energy : -0.3439043981E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00001 0.00014) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00002 -0.00018 ) 2 O ( 0.00003 -0.00018 0.00037 ) 3 O ( -0.00005 0.00015 -0.00002 ) 4 H ( 0.00003 -0.00004 -0.00062 ) 5 H ( 0.00002 0.00008 -0.00053 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.946480E-03 |F|/nion = 0.189296E-03 max|Fatom|= 0.620299E-03 ( 0.032eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4299 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00004 0.00006 0.00000 ) ( 0.00005 0.00003 0.00002 ) ( 0.00001 0.00003 0.00003 ) =================================================== |S| = 0.10536E-03 pressure = 0.328E-04 au = 0.964E-02 Mbar = 0.964E+00 GPa = 0.951E+04 atm dE/da = 0.00002 dE/db = 0.00003 dE/dc = 0.00003 dE/dalpha = -0.00020 dE/dbeta = -0.00005 dE/dgamma = -0.00036 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.257535E+01 main loop : 0.374600E+01 epilogue : 0.449804E+00 total : 0.677115E+01 cputime/step: 0.138741E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.108441E+00 0.401634E-02 dot products : 0.651394E+00 0.241257E-01 geodesic : 0.717938E-01 0.265903E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.142858E+00 0.529104E-02 local pseudopotentials : 0.152063E-02 0.563198E-04 non-local pseudopotentials : 0.707664E-01 0.262098E-02 hartree potentials : 0.210524E-02 0.779717E-04 ion-ion interaction : 0.190830E-01 0.706779E-03 structure factors : 0.264070E-02 0.978037E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.101639E+00 0.376439E-02 queue fft : 0.456772E+00 0.169175E-01 queue fft (serial) : 0.108831E+00 0.403078E-02 queue fft (message passing): 0.338902E+00 0.125519E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:33:56 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 148 -34.39043981 -5.5D-07 0.00524 0.00173 0.00007 0.00028 1702.1 ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:33:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4302 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4302 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.160701E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.110686E-06 ( 0.800000E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.122708E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.035 -2.917 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.040 -0.073 8.476 > reciprocal: b1=< 1.248 0.000 -0.006 > b2=< 0.626 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.476 alpha= 90.494 beta= 89.516 gamma= 120.091 volume : 248.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.64308373 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.625 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.209 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.207 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.183> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.207 -0.360 0.181> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.209 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.625 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4189 waves 349 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4212 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4207 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:33:58 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043443E+02 -0.58317E-06 0.27884E-04 20 -0.3439043571E+02 -0.80280E-07 0.34673E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:33:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043571E+02 ( -0.68781E+01/ion) total orbital energy: -0.2063052714E+01 ( -0.25788E+00/electron) hartree energy : 0.1088192458E+02 ( 0.13602E+01/electron) exc-corr energy : -0.8633176107E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2375118025E+02 ( -0.47502E+01/ion) K.S. kinetic energy : 0.2430931288E+02 ( 0.30387E+01/electron) K.S. V_l energy : -0.1159400007E+02 ( -0.14493E+01/electron) K.S. V_nl energy : -0.1958943750E+01 ( -0.24487E+00/electron) K.S. V_Hart energy : 0.2176384915E+02 ( 0.27205E+01/electron) K.S. V_xc energy : -0.1093889793E+02 ( -0.13674E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1122200621E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.625 0.360 0.185> orbital energies: 0.5693292E-01 ( 1.549eV) occ=1.000 0.4488352E-01 ( 1.221eV) occ=1.000 0.4312726E-01 ( 1.174eV) occ=1.000 0.2481524E-02 ( 0.068eV) occ=1.000 -0.8850206E-01 ( -2.408eV) occ=1.000 -0.9036299E-01 ( -2.459eV) occ=1.000 -0.5315661E+00 ( -14.465eV) occ=1.000 -0.5330278E+00 ( -14.505eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.209 0.360 0.187> orbital energies: 0.9632312E-01 ( 2.621eV) occ=1.000 0.6536805E-01 ( 1.779eV) occ=1.000 0.4579016E-01 ( 1.246eV) occ=1.000 0.2218991E-01 ( 0.604eV) occ=1.000 -0.6373402E-01 ( -1.734eV) occ=1.000 -0.1201403E+00 ( -3.269eV) occ=1.000 -0.5261013E+00 ( -14.316eV) occ=1.000 -0.5512448E+00 ( -15.000eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.207 0.360 0.189> orbital energies: 0.9481691E-01 ( 2.580eV) occ=1.000 0.6715082E-01 ( 1.827eV) occ=1.000 0.5160207E-01 ( 1.404eV) occ=1.000 0.1568267E-01 ( 0.427eV) occ=1.000 -0.6541736E-01 ( -1.780eV) occ=1.000 -0.1169450E+00 ( -3.182eV) occ=1.000 -0.5266418E+00 ( -14.331eV) occ=1.000 -0.5510535E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.183> orbital energies: 0.9413463E-01 ( 2.562eV) occ=1.000 0.6720843E-01 ( 1.829eV) occ=1.000 0.5138175E-01 ( 1.398eV) occ=1.000 0.1778816E-01 ( 0.484eV) occ=1.000 -0.6707960E-01 ( -1.825eV) occ=1.000 -0.1170066E+00 ( -3.184eV) occ=1.000 -0.5265785E+00 ( -14.329eV) occ=1.000 -0.5508868E+00 ( -14.991eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1057876E+00 ( 2.879eV) occ=1.000 0.1050422E+00 ( 2.858eV) occ=1.000 0.8318273E-01 ( 2.264eV) occ=1.000 0.8286854E-01 ( 2.255eV) occ=1.000 -0.3877817E-01 ( -1.055eV) occ=1.000 -0.1411659E+00 ( -3.841eV) occ=1.000 -0.5293676E+00 ( -14.405eV) occ=1.000 -0.5723942E+00 ( -15.576eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9634100E-01 ( 2.622eV) occ=1.000 0.6537594E-01 ( 1.779eV) occ=1.000 0.4579497E-01 ( 1.246eV) occ=1.000 0.2212271E-01 ( 0.602eV) occ=1.000 -0.6360586E-01 ( -1.731eV) occ=1.000 -0.1202091E+00 ( -3.271eV) occ=1.000 -0.5260594E+00 ( -14.315eV) occ=1.000 -0.5512862E+00 ( -15.001eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.207 -0.360 0.181> orbital energies: 0.9657579E-01 ( 2.628eV) occ=1.000 0.6570101E-01 ( 1.788eV) occ=1.000 0.4692151E-01 ( 1.277eV) occ=1.000 0.2091230E-01 ( 0.569eV) occ=1.000 -0.6276536E-01 ( -1.708eV) occ=1.000 -0.1208070E+00 ( -3.287eV) occ=1.000 -0.5251243E+00 ( -14.289eV) occ=1.000 -0.5522667E+00 ( -15.028eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.209 0.360 -0.183> orbital energies: 0.9409488E-01 ( 2.560eV) occ=1.000 0.6721016E-01 ( 1.829eV) occ=1.000 0.5135676E-01 ( 1.397eV) occ=1.000 0.1787796E-01 ( 0.486eV) occ=1.000 -0.6711222E-01 ( -1.826eV) occ=1.000 -0.1170532E+00 ( -3.185eV) occ=1.000 -0.5265879E+00 ( -14.329eV) occ=1.000 -0.5508726E+00 ( -14.990eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.625 0.360 -0.185> orbital energies: 0.5693817E-01 ( 1.549eV) occ=1.000 0.4492279E-01 ( 1.222eV) occ=1.000 0.4309144E-01 ( 1.173eV) occ=1.000 0.2480957E-02 ( 0.068eV) occ=1.000 -0.8855120E-01 ( -2.410eV) occ=1.000 -0.9030979E-01 ( -2.457eV) occ=1.000 -0.5315571E+00 ( -14.465eV) occ=1.000 -0.5330361E+00 ( -14.505eV) occ=1.000 Total BAND energy : -0.3439043571E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259602E+01 main loop : 0.109529E+01 epilogue : 0.398918E+00 total : 0.409023E+01 cputime/step: 0.304247E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.134421E+00 0.373393E-02 dot products : 0.316816E+00 0.880045E-02 geodesic : 0.106243E+00 0.295120E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.184848E+00 0.513466E-02 local pseudopotentials : 0.123978E-03 0.344382E-05 non-local pseudopotentials : 0.595202E-01 0.165334E-02 hartree potentials : 0.278139E-02 0.772609E-04 ion-ion interaction : 0.359082E-02 0.997451E-04 structure factors : 0.247240E-02 0.686777E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.124712E+00 0.346422E-02 queue fft : 0.609352E+00 0.169265E-01 queue fft (serial) : 0.144076E+00 0.400211E-02 queue fft (message passing): 0.453444E+00 0.125957E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:34:00 2012 <<< Line search: step= 0.90 grad=-2.4D-06 hess= 7.7D-06 energy= -34.390436 mode=bracket new step= 0.15 predicted energy= -34.390440 -------- Step 149 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00062344 0.00021357 0.00073689 2 O 8.0000 0.88726733 1.54449216 1.03853677 3 O 8.0000 1.79850147 -0.03892442 3.44761619 4 H 1.0000 0.89053770 1.53242589 1.98416627 5 H 1.0000 1.78960324 -0.02903275 2.50289213 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.034 4.485 > a= 3.079 b= 3.079 c= 4.486 alpha= 90.429 beta= 89.585 gamma= 120.022 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:34:00 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4300 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4300 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.249331E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.034 -0.064 8.476 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.006 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.476 alpha= 90.429 beta= 89.585 gamma= 120.022 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64327356 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.183> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:34:02 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043892E+02 -0.40698E-06 0.19213E-04 20 -0.3439043962E+02 -0.91066E-07 0.14284E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:34:03 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043962E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065680451E+01 ( -0.25821E+00/electron) hartree energy : 0.1088546206E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632721216E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374489386E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430764103E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159692932E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958716603E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177092412E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093831797E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120240244E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5677949E-01 ( 1.545eV) occ=1.000 0.4470643E-01 ( 1.217eV) occ=1.000 0.4301730E-01 ( 1.171eV) occ=1.000 0.2326861E-02 ( 0.063eV) occ=1.000 -0.8869570E-01 ( -2.414eV) occ=1.000 -0.9045036E-01 ( -2.461eV) occ=1.000 -0.5317990E+00 ( -14.471eV) occ=1.000 -0.5331487E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614568E-01 ( 2.616eV) occ=1.000 0.6524359E-01 ( 1.775eV) occ=1.000 0.4565901E-01 ( 1.242eV) occ=1.000 0.2204578E-01 ( 0.600eV) occ=1.000 -0.6389159E-01 ( -1.739eV) occ=1.000 -0.1203084E+00 ( -3.274eV) occ=1.000 -0.5262629E+00 ( -14.320eV) occ=1.000 -0.5514359E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9451096E-01 ( 2.572eV) occ=1.000 0.6678571E-01 ( 1.817eV) occ=1.000 0.5142217E-01 ( 1.399eV) occ=1.000 0.1563364E-01 ( 0.425eV) occ=1.000 -0.6557740E-01 ( -1.784eV) occ=1.000 -0.1170641E+00 ( -3.186eV) occ=1.000 -0.5267673E+00 ( -14.334eV) occ=1.000 -0.5511787E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9398357E-01 ( 2.557eV) occ=1.000 0.6706419E-01 ( 1.825eV) occ=1.000 0.5123168E-01 ( 1.394eV) occ=1.000 0.1759222E-01 ( 0.479eV) occ=1.000 -0.6721621E-01 ( -1.829eV) occ=1.000 -0.1171300E+00 ( -3.187eV) occ=1.000 -0.5267835E+00 ( -14.335eV) occ=1.000 -0.5510402E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055282E+00 ( 2.872eV) occ=1.000 0.1048437E+00 ( 2.853eV) occ=1.000 0.8303113E-01 ( 2.259eV) occ=1.000 0.8257463E-01 ( 2.247eV) occ=1.000 -0.3895557E-01 ( -1.060eV) occ=1.000 -0.1412579E+00 ( -3.844eV) occ=1.000 -0.5295275E+00 ( -14.409eV) occ=1.000 -0.5725019E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9616773E-01 ( 2.617eV) occ=1.000 0.6524939E-01 ( 1.776eV) occ=1.000 0.4568626E-01 ( 1.243eV) occ=1.000 0.2195694E-01 ( 0.597eV) occ=1.000 -0.6377338E-01 ( -1.735eV) occ=1.000 -0.1203658E+00 ( -3.275eV) occ=1.000 -0.5262127E+00 ( -14.319eV) occ=1.000 -0.5514828E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9629421E-01 ( 2.620eV) occ=1.000 0.6531661E-01 ( 1.777eV) occ=1.000 0.4670839E-01 ( 1.271eV) occ=1.000 0.2076948E-01 ( 0.565eV) occ=1.000 -0.6291342E-01 ( -1.712eV) occ=1.000 -0.1208247E+00 ( -3.288eV) occ=1.000 -0.5253485E+00 ( -14.296eV) occ=1.000 -0.5523115E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.183> orbital energies: 0.9394099E-01 ( 2.556eV) occ=1.000 0.6707448E-01 ( 1.825eV) occ=1.000 0.5121053E-01 ( 1.394eV) occ=1.000 0.1770604E-01 ( 0.482eV) occ=1.000 -0.6729000E-01 ( -1.831eV) occ=1.000 -0.1171639E+00 ( -3.188eV) occ=1.000 -0.5267945E+00 ( -14.335eV) occ=1.000 -0.5510259E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5678091E-01 ( 1.545eV) occ=1.000 0.4473366E-01 ( 1.217eV) occ=1.000 0.4298699E-01 ( 1.170eV) occ=1.000 0.2324616E-02 ( 0.063eV) occ=1.000 -0.8873159E-01 ( -2.415eV) occ=1.000 -0.9041626E-01 ( -2.460eV) occ=1.000 -0.5317912E+00 ( -14.471eV) occ=1.000 -0.5331566E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439043962E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00002 0.00008) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00002 -0.00014 ) 2 O ( -0.00001 -0.00015 0.00034 ) 3 O ( -0.00001 0.00010 -0.00007 ) 4 H ( 0.00004 -0.00003 -0.00053 ) 5 H ( 0.00002 0.00010 -0.00045 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.822241E-03 |F|/nion = 0.164448E-03 max|Fatom|= 0.534299E-03 ( 0.027eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4300 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4300 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4300 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00004 -0.00005 0.00002 ) ( -0.00003 -0.00001 -0.00001 ) ( 0.00003 0.00000 0.00003 ) =================================================== |S| = 0.79726E-04 pressure = -.564E-05 au = -.166E-02 Mbar = -.166E+00 GPa = -.164E+04 atm dE/da = -0.00002 dE/db = -0.00001 dE/dc = 0.00003 dE/dalpha = 0.00001 dE/dbeta = -0.00015 dE/dgamma = 0.00027 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.259517E+01 main loop : 0.367544E+01 epilogue : 0.413305E+00 total : 0.668392E+01 cputime/step: 0.114858E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.126439E+00 0.395123E-02 dot products : 0.667371E+00 0.208553E-01 geodesic : 0.902433E-01 0.282010E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.168302E+00 0.525943E-02 local pseudopotentials : 0.151825E-02 0.474453E-04 non-local pseudopotentials : 0.788977E-01 0.246555E-02 hartree potentials : 0.252390E-02 0.788718E-04 ion-ion interaction : 0.190761E-01 0.596128E-03 structure factors : 0.295660E-02 0.923938E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118372E+00 0.369911E-02 queue fft : 0.542579E+00 0.169556E-01 queue fft (serial) : 0.129658E+00 0.405182E-02 queue fft (message passing): 0.402313E+00 0.125723E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:34:06 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 149 -34.39043962 1.9D-07 0.00450 0.00150 0.00009 0.00025 1713.0 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:34:06 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.122662E-06 ( 0.800000E+01) - error(after)= 0.000000E+00 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.818 0.000 > a3=< 0.035 -0.060 8.476 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.818 c= 8.476 alpha= 90.408 beta= 89.593 gamma= 120.024 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.64327781 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4188 waves 349 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:34:09 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043914E+02 -0.18444E-06 0.11270E-04 20 -0.3439043938E+02 -0.97415E-07 0.79495E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:34:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043938E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065434633E+01 ( -0.25818E+00/electron) hartree energy : 0.1088512140E+02 ( 0.13606E+01/electron) exc-corr energy : -0.8632794562E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374550120E+02 ( -0.47491E+01/ion) K.S. kinetic energy : 0.2430796669E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159665686E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958810610E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2177024281E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093841242E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120470960E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5679674E-01 ( 1.546eV) occ=1.000 0.4473551E-01 ( 1.217eV) occ=1.000 0.4302448E-01 ( 1.171eV) occ=1.000 0.2343649E-02 ( 0.064eV) occ=1.000 -0.8865395E-01 ( -2.412eV) occ=1.000 -0.9046858E-01 ( -2.462eV) occ=1.000 -0.5318000E+00 ( -14.471eV) occ=1.000 -0.5331249E+00 ( -14.507eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614403E-01 ( 2.616eV) occ=1.000 0.6525645E-01 ( 1.776eV) occ=1.000 0.4569095E-01 ( 1.243eV) occ=1.000 0.2208685E-01 ( 0.601eV) occ=1.000 -0.6388345E-01 ( -1.738eV) occ=1.000 -0.1203057E+00 ( -3.274eV) occ=1.000 -0.5262334E+00 ( -14.320eV) occ=1.000 -0.5514405E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9455869E-01 ( 2.573eV) occ=1.000 0.6682537E-01 ( 1.818eV) occ=1.000 0.5142697E-01 ( 1.399eV) occ=1.000 0.1561917E-01 ( 0.425eV) occ=1.000 -0.6552195E-01 ( -1.783eV) occ=1.000 -0.1170881E+00 ( -3.186eV) occ=1.000 -0.5267419E+00 ( -14.333eV) occ=1.000 -0.5511817E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9399439E-01 ( 2.558eV) occ=1.000 0.6708641E-01 ( 1.826eV) occ=1.000 0.5125894E-01 ( 1.395eV) occ=1.000 0.1763246E-01 ( 0.480eV) occ=1.000 -0.6724466E-01 ( -1.830eV) occ=1.000 -0.1171005E+00 ( -3.186eV) occ=1.000 -0.5267734E+00 ( -14.334eV) occ=1.000 -0.5510296E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055866E+00 ( 2.873eV) occ=1.000 0.1048308E+00 ( 2.853eV) occ=1.000 0.8304757E-01 ( 2.260eV) occ=1.000 0.8260561E-01 ( 2.248eV) occ=1.000 -0.3894263E-01 ( -1.060eV) occ=1.000 -0.1412480E+00 ( -3.844eV) occ=1.000 -0.5295136E+00 ( -14.409eV) occ=1.000 -0.5724975E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9618117E-01 ( 2.617eV) occ=1.000 0.6526967E-01 ( 1.776eV) occ=1.000 0.4568365E-01 ( 1.243eV) occ=1.000 0.2200431E-01 ( 0.599eV) occ=1.000 -0.6374899E-01 ( -1.735eV) occ=1.000 -0.1203688E+00 ( -3.275eV) occ=1.000 -0.5262023E+00 ( -14.319eV) occ=1.000 -0.5514724E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9634917E-01 ( 2.622eV) occ=1.000 0.6535036E-01 ( 1.778eV) occ=1.000 0.4672700E-01 ( 1.272eV) occ=1.000 0.2073746E-01 ( 0.564eV) occ=1.000 -0.6290681E-01 ( -1.712eV) occ=1.000 -0.1207955E+00 ( -3.287eV) occ=1.000 -0.5253474E+00 ( -14.296eV) occ=1.000 -0.5522944E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9394677E-01 ( 2.556eV) occ=1.000 0.6707968E-01 ( 1.825eV) occ=1.000 0.5123868E-01 ( 1.394eV) occ=1.000 0.1772166E-01 ( 0.482eV) occ=1.000 -0.6727644E-01 ( -1.831eV) occ=1.000 -0.1171379E+00 ( -3.188eV) occ=1.000 -0.5267903E+00 ( -14.335eV) occ=1.000 -0.5510096E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5679881E-01 ( 1.546eV) occ=1.000 0.4477848E-01 ( 1.218eV) occ=1.000 0.4297754E-01 ( 1.169eV) occ=1.000 0.2339164E-02 ( 0.064eV) occ=1.000 -0.8870509E-01 ( -2.414eV) occ=1.000 -0.9041649E-01 ( -2.460eV) occ=1.000 -0.5317876E+00 ( -14.471eV) occ=1.000 -0.5331371E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439043938E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.260115E+01 main loop : 0.848172E+00 epilogue : 0.457314E+00 total : 0.390664E+01 cputime/step: 0.302919E-01 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.102524E+00 0.366159E-02 dot products : 0.291071E+00 0.103954E-01 geodesic : 0.771100E-01 0.275393E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.143557E+00 0.512703E-02 local pseudopotentials : 0.123978E-03 0.442777E-05 non-local pseudopotentials : 0.477560E-01 0.170557E-02 hartree potentials : 0.216579E-02 0.773498E-04 ion-ion interaction : 0.359225E-02 0.128295E-03 structure factors : 0.208115E-02 0.743268E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.976887E-01 0.348888E-02 queue fft : 0.473574E+00 0.169133E-01 queue fft (serial) : 0.112178E+00 0.400636E-02 queue fft (message passing): 0.352041E+00 0.125729E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:34:10 2012 <<< Line search: step= 0.50 grad=-2.2D-06 hess= 5.3D-06 energy= -34.390439 mode=bracket new step= 0.21 predicted energy= -34.390440 -------- Step 150 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00060915 0.00020694 0.00063075 2 O 8.0000 0.88713029 1.54463401 1.03830947 3 O 8.0000 1.79861463 -0.03854085 3.44730688 4 H 1.0000 0.89057179 1.53268792 1.98387255 5 H 1.0000 1.78959790 -0.02864078 2.50255476 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.541 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.033 4.485 > a= 3.079 b= 3.079 c= 4.485 alpha= 90.421 beta= 89.588 gamma= 120.023 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:34:10 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.118032E-06 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.034 -0.062 8.476 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.476 alpha= 90.421 beta= 89.588 gamma= 120.023 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64327529 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:34:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043839E+02 -0.43463E-07 0.39455E-05 20 -0.3439043842E+02 -0.31368E-07 0.57404E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:34:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043842E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065553980E+01 ( -0.25819E+00/electron) hartree energy : 0.1088534798E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632757156E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374514350E+02 ( -0.47490E+01/ion) K.S. kinetic energy : 0.2430781002E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159683296E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958759672E+01 ( -0.24484E+00/electron) K.S. V_Hart energy : 0.2177069595E+02 ( 0.27213E+01/electron) K.S. V_xc energy : -0.1093836419E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120323413E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5678836E-01 ( 1.545eV) occ=1.000 0.4472021E-01 ( 1.217eV) occ=1.000 0.4302201E-01 ( 1.171eV) occ=1.000 0.2335285E-02 ( 0.064eV) occ=1.000 -0.8867761E-01 ( -2.413eV) occ=1.000 -0.9045650E-01 ( -2.461eV) occ=1.000 -0.5317997E+00 ( -14.471eV) occ=1.000 -0.5331362E+00 ( -14.507eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9614672E-01 ( 2.616eV) occ=1.000 0.6525055E-01 ( 1.776eV) occ=1.000 0.4567400E-01 ( 1.243eV) occ=1.000 0.2206481E-01 ( 0.600eV) occ=1.000 -0.6388682E-01 ( -1.738eV) occ=1.000 -0.1203064E+00 ( -3.274eV) occ=1.000 -0.5262496E+00 ( -14.320eV) occ=1.000 -0.5514367E+00 ( -15.005eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9453354E-01 ( 2.572eV) occ=1.000 0.6680480E-01 ( 1.818eV) occ=1.000 0.5142518E-01 ( 1.399eV) occ=1.000 0.1562821E-01 ( 0.425eV) occ=1.000 -0.6555290E-01 ( -1.784eV) occ=1.000 -0.1170733E+00 ( -3.186eV) occ=1.000 -0.5267556E+00 ( -14.334eV) occ=1.000 -0.5511788E+00 ( -14.998eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9398963E-01 ( 2.558eV) occ=1.000 0.6707495E-01 ( 1.825eV) occ=1.000 0.5124516E-01 ( 1.394eV) occ=1.000 0.1761086E-01 ( 0.479eV) occ=1.000 -0.6722699E-01 ( -1.829eV) occ=1.000 -0.1171166E+00 ( -3.187eV) occ=1.000 -0.5267782E+00 ( -14.334eV) occ=1.000 -0.5510347E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055553E+00 ( 2.872eV) occ=1.000 0.1048396E+00 ( 2.853eV) occ=1.000 0.8303921E-01 ( 2.260eV) occ=1.000 0.8259038E-01 ( 2.247eV) occ=1.000 -0.3894903E-01 ( -1.060eV) occ=1.000 -0.1412529E+00 ( -3.844eV) occ=1.000 -0.5295205E+00 ( -14.409eV) occ=1.000 -0.5724991E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9617493E-01 ( 2.617eV) occ=1.000 0.6525936E-01 ( 1.776eV) occ=1.000 0.4568691E-01 ( 1.243eV) occ=1.000 0.2197876E-01 ( 0.598eV) occ=1.000 -0.6376198E-01 ( -1.735eV) occ=1.000 -0.1203661E+00 ( -3.275eV) occ=1.000 -0.5262072E+00 ( -14.319eV) occ=1.000 -0.5514774E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9631979E-01 ( 2.621eV) occ=1.000 0.6533326E-01 ( 1.778eV) occ=1.000 0.4671733E-01 ( 1.271eV) occ=1.000 0.2075699E-01 ( 0.565eV) occ=1.000 -0.6290993E-01 ( -1.712eV) occ=1.000 -0.1208115E+00 ( -3.287eV) occ=1.000 -0.5253468E+00 ( -14.296eV) occ=1.000 -0.5523033E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9394504E-01 ( 2.556eV) occ=1.000 0.6707828E-01 ( 1.825eV) occ=1.000 0.5122437E-01 ( 1.394eV) occ=1.000 0.1771438E-01 ( 0.482eV) occ=1.000 -0.6728345E-01 ( -1.831eV) occ=1.000 -0.1171519E+00 ( -3.188eV) occ=1.000 -0.5267916E+00 ( -14.335eV) occ=1.000 -0.5510180E+00 ( -14.994eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5679032E-01 ( 1.545eV) occ=1.000 0.4475534E-01 ( 1.218eV) occ=1.000 0.4298486E-01 ( 1.170eV) occ=1.000 0.2332898E-02 ( 0.063eV) occ=1.000 -0.8871771E-01 ( -2.414eV) occ=1.000 -0.9041388E-01 ( -2.460eV) occ=1.000 -0.5317899E+00 ( -14.471eV) occ=1.000 -0.5331457E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439043842E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00001 -0.00001 0.00006) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00001 0.00001 -0.00016 ) 2 O ( 0.00001 -0.00015 0.00032 ) 3 O ( -0.00003 0.00013 -0.00003 ) 4 H ( 0.00002 -0.00002 -0.00045 ) 5 H ( 0.00004 0.00007 -0.00042 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.746523E-03 |F|/nion = 0.149305E-03 max|Fatom|= 0.455453E-03 ( 0.023eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4299 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00004 -0.00005 0.00001 ) ( -0.00003 -0.00002 0.00000 ) ( 0.00002 0.00000 0.00002 ) =================================================== |S| = 0.82259E-04 pressure = -.135E-04 au = -.396E-02 Mbar = -.396E+00 GPa = -.391E+04 atm dE/da = -0.00002 dE/db = -0.00002 dE/dc = 0.00002 dE/dalpha = -0.00003 dE/dbeta = -0.00013 dE/dgamma = 0.00028 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261157E+01 main loop : 0.355315E+01 epilogue : 0.428337E+00 total : 0.659305E+01 cputime/step: 0.136660E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.104143E+00 0.400550E-02 dot products : 0.674775E+00 0.259529E-01 geodesic : 0.703940E-01 0.270746E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.138023E+00 0.530858E-02 local pseudopotentials : 0.166321E-02 0.639695E-04 non-local pseudopotentials : 0.690145E-01 0.265441E-02 hartree potentials : 0.202441E-02 0.778620E-04 ion-ion interaction : 0.197721E-01 0.760464E-03 structure factors : 0.267240E-02 0.102785E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.983483E-01 0.378263E-02 queue fft : 0.439947E+00 0.169210E-01 queue fft (serial) : 0.105605E+00 0.406173E-02 queue fft (message passing): 0.325695E+00 0.125267E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:34:17 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 150 -34.39043842 1.2D-06 0.00385 0.00136 0.00006 0.00015 1723.5 ok ok Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:34:17 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone: Mg.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: O.cpp pseudopotential is not correctly formatted---bad brillioun zone: O.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp - Spline fitted, nray= 4299 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: H.cpp pseudopotential is not correctly formatted---bad brillioun zone: H.cpp Generated formatted_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp - Spline fitted, nray= 4299 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.035 -0.063 8.476 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.476 alpha= 90.423 beta= 89.586 gamma= 120.015 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64331155 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:34:20 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043838E+02 -0.23694E-07 0.19116E-05 20 -0.3439043840E+02 -0.18723E-07 0.37219E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:34:20 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043840E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065830729E+01 ( -0.25823E+00/electron) hartree energy : 0.1088572092E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632716643E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374448345E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430768311E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159714551E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958771615E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2177144183E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093831334E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120134986E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5677479E-01 ( 1.545eV) occ=1.000 0.4472014E-01 ( 1.217eV) occ=1.000 0.4299519E-01 ( 1.170eV) occ=1.000 0.2319654E-02 ( 0.063eV) occ=1.000 -0.8868885E-01 ( -2.413eV) occ=1.000 -0.9047716E-01 ( -2.462eV) occ=1.000 -0.5318220E+00 ( -14.472eV) occ=1.000 -0.5331559E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613474E-01 ( 2.616eV) occ=1.000 0.6523842E-01 ( 1.775eV) occ=1.000 0.4565633E-01 ( 1.242eV) occ=1.000 0.2204600E-01 ( 0.600eV) occ=1.000 -0.6390201E-01 ( -1.739eV) occ=1.000 -0.1203215E+00 ( -3.274eV) occ=1.000 -0.5262711E+00 ( -14.321eV) occ=1.000 -0.5514562E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9450184E-01 ( 2.572eV) occ=1.000 0.6676060E-01 ( 1.817eV) occ=1.000 0.5141250E-01 ( 1.399eV) occ=1.000 0.1560699E-01 ( 0.425eV) occ=1.000 -0.6554841E-01 ( -1.784eV) occ=1.000 -0.1170893E+00 ( -3.186eV) occ=1.000 -0.5267715E+00 ( -14.334eV) occ=1.000 -0.5511936E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9397236E-01 ( 2.557eV) occ=1.000 0.6706323E-01 ( 1.825eV) occ=1.000 0.5123406E-01 ( 1.394eV) occ=1.000 0.1760401E-01 ( 0.479eV) occ=1.000 -0.6726528E-01 ( -1.830eV) occ=1.000 -0.1171216E+00 ( -3.187eV) occ=1.000 -0.5268005E+00 ( -14.335eV) occ=1.000 -0.5510541E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055252E+00 ( 2.872eV) occ=1.000 0.1048214E+00 ( 2.852eV) occ=1.000 0.8302658E-01 ( 2.259eV) occ=1.000 0.8255625E-01 ( 2.246eV) occ=1.000 -0.3896990E-01 ( -1.060eV) occ=1.000 -0.1412602E+00 ( -3.844eV) occ=1.000 -0.5295363E+00 ( -14.410eV) occ=1.000 -0.5725134E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615842E-01 ( 2.617eV) occ=1.000 0.6524751E-01 ( 1.775eV) occ=1.000 0.4566288E-01 ( 1.243eV) occ=1.000 0.2197491E-01 ( 0.598eV) occ=1.000 -0.6377430E-01 ( -1.735eV) occ=1.000 -0.1203879E+00 ( -3.276eV) occ=1.000 -0.5262287E+00 ( -14.320eV) occ=1.000 -0.5514975E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9628576E-01 ( 2.620eV) occ=1.000 0.6529105E-01 ( 1.777eV) occ=1.000 0.4671413E-01 ( 1.271eV) occ=1.000 0.2074028E-01 ( 0.564eV) occ=1.000 -0.6293673E-01 ( -1.713eV) occ=1.000 -0.1208096E+00 ( -3.287eV) occ=1.000 -0.5253623E+00 ( -14.296eV) occ=1.000 -0.5523186E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9393199E-01 ( 2.556eV) occ=1.000 0.6706610E-01 ( 1.825eV) occ=1.000 0.5120995E-01 ( 1.394eV) occ=1.000 0.1769676E-01 ( 0.482eV) occ=1.000 -0.6730353E-01 ( -1.831eV) occ=1.000 -0.1171659E+00 ( -3.188eV) occ=1.000 -0.5268110E+00 ( -14.335eV) occ=1.000 -0.5510393E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677650E-01 ( 1.545eV) occ=1.000 0.4475643E-01 ( 1.218eV) occ=1.000 0.4295678E-01 ( 1.169eV) occ=1.000 0.2317271E-02 ( 0.063eV) occ=1.000 -0.8873905E-01 ( -2.415eV) occ=1.000 -0.9042427E-01 ( -2.461eV) occ=1.000 -0.5318139E+00 ( -14.472eV) occ=1.000 -0.5331637E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439043840E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.261153E+01 main loop : 0.787894E+00 epilogue : 0.422171E+00 total : 0.382160E+01 cputime/step: 0.303036E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.959877E-01 0.369183E-02 dot products : 0.288987E+00 0.111149E-01 geodesic : 0.704749E-01 0.271057E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.133521E+00 0.513541E-02 local pseudopotentials : 0.123978E-03 0.476837E-05 non-local pseudopotentials : 0.440648E-01 0.169480E-02 hartree potentials : 0.200772E-02 0.772201E-04 ion-ion interaction : 0.359702E-02 0.138347E-03 structure factors : 0.192618E-02 0.740839E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.910487E-01 0.350187E-02 queue fft : 0.440630E+00 0.169473E-01 queue fft (serial) : 0.104950E+00 0.403652E-02 queue fft (message passing): 0.327020E+00 0.125777E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:34:21 2012 <<< Line search: step= 0.25 grad=-1.7D-06 hess= 7.1D-06 energy= -34.390438 mode=accept new step= 0.25 predicted energy= -34.390438 -------- Step 151 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00059711 0.00020139 0.00051418 2 O 8.0000 0.88707472 1.54469542 1.03808033 3 O 8.0000 1.79889610 -0.03857856 3.44697556 4 H 1.0000 0.89068520 1.53269885 1.98356981 5 H 1.0000 1.78976605 -0.02849713 2.50218498 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.033 4.485 > a= 3.079 b= 3.079 c= 4.485 alpha= 90.423 beta= 89.586 gamma= 120.015 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Wed Feb 1 19:34:21 2012 <<< ================ input data ======================== input psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs number of processors used: 48 processor grid : 12 x 1 x 4 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.038 -2.911 0.000 > a2=< 0.000 5.819 0.000 > a3=< 0.035 -0.063 8.476 > reciprocal: b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > lattice: a= 5.819 b= 5.819 c= 8.476 alpha= 90.423 beta= 89.586 gamma= 120.015 volume : 248.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.64331155 brillouin zone: number of zone points: 9 weight= 0.111 ks=< 0.333 0.333 0.250 >, k=< 0.624 0.360 0.185> weight= 0.111 ks=< 0.000 0.333 0.250 >, k=< 0.208 0.360 0.187> weight= 0.111 ks=< -0.333 0.333 0.250 >, k=< -0.208 0.360 0.189> weight= 0.111 ks=< 0.333 0.000 0.250 >, k=< 0.416 0.000 0.184> weight= 0.111 ks=< 0.000 0.000 0.250 >, k=< 0.000 0.000 0.185> weight= 0.111 ks=< 0.333 0.000 -0.250 >, k=< 0.416 0.000 -0.187> weight= 0.111 ks=< 0.333 -0.333 0.250 >, k=< 0.208 -0.360 0.182> weight= 0.111 ks=< 0.000 0.333 -0.250 >, k=< 0.208 0.360 -0.184> weight= 0.111 ks=< 0.333 0.333 -0.250 >, k=< 0.624 0.360 -0.185> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11395 waves 949 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 3 cutoff= 50.000 fft= 24x 24x 40( 4218 waves 351 per task) wavefnc 4 cutoff= 50.000 fft= 24x 24x 40( 4201 waves 350 per task) wavefnc 5 cutoff= 50.000 fft= 24x 24x 40( 4199 waves 349 per task) wavefnc 6 cutoff= 50.000 fft= 24x 24x 40( 4213 waves 351 per task) wavefnc 7 cutoff= 50.000 fft= 24x 24x 40( 4208 waves 350 per task) wavefnc 8 cutoff= 50.000 fft= 24x 24x 40( 4206 waves 350 per task) wavefnc 9 cutoff= 50.000 fft= 24x 24x 40( 4187 waves 348 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Wed Feb 1 19:34:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3439043841E+02 -0.75219E-08 0.12131E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Wed Feb 1 19:34:22 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3439043841E+02 ( -0.68781E+01/ion) total orbital energy: -0.2065830284E+01 ( -0.25823E+00/electron) hartree energy : 0.1088572139E+02 ( 0.13607E+01/electron) exc-corr energy : -0.8632716504E+01 ( -0.10791E+01/electron) ion-ion energy : -0.2374448345E+02 ( -0.47489E+01/ion) K.S. kinetic energy : 0.2430768375E+02 ( 0.30385E+01/electron) K.S. V_l energy : -0.1159714589E+02 ( -0.14496E+01/electron) K.S. V_nl energy : -0.1958771887E+01 ( -0.24485E+00/electron) K.S. V_Hart energy : 0.2177144278E+02 ( 0.27214E+01/electron) K.S. V_xc energy : -0.1093831322E+02 ( -0.13673E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1120134787E+00 Brillouin zone point: 1 weight= 0.111111 k =< 0.333 0.333 0.250> . =< 0.624 0.360 0.185> orbital energies: 0.5677482E-01 ( 1.545eV) occ=1.000 0.4472020E-01 ( 1.217eV) occ=1.000 0.4299519E-01 ( 1.170eV) occ=1.000 0.2319681E-02 ( 0.063eV) occ=1.000 -0.8868882E-01 ( -2.413eV) occ=1.000 -0.9047714E-01 ( -2.462eV) occ=1.000 -0.5318220E+00 ( -14.472eV) occ=1.000 -0.5331559E+00 ( -14.508eV) occ=1.000 Brillouin zone point: 2 weight= 0.111111 k =< 0.000 0.333 0.250> . =< 0.208 0.360 0.187> orbital energies: 0.9613479E-01 ( 2.616eV) occ=1.000 0.6523846E-01 ( 1.775eV) occ=1.000 0.4565635E-01 ( 1.242eV) occ=1.000 0.2204602E-01 ( 0.600eV) occ=1.000 -0.6390197E-01 ( -1.739eV) occ=1.000 -0.1203215E+00 ( -3.274eV) occ=1.000 -0.5262710E+00 ( -14.321eV) occ=1.000 -0.5514562E+00 ( -15.006eV) occ=1.000 Brillouin zone point: 3 weight= 0.111111 k =< -0.333 0.333 0.250> . =< -0.208 0.360 0.189> orbital energies: 0.9450186E-01 ( 2.572eV) occ=1.000 0.6676062E-01 ( 1.817eV) occ=1.000 0.5141255E-01 ( 1.399eV) occ=1.000 0.1560702E-01 ( 0.425eV) occ=1.000 -0.6554836E-01 ( -1.784eV) occ=1.000 -0.1170893E+00 ( -3.186eV) occ=1.000 -0.5267715E+00 ( -14.334eV) occ=1.000 -0.5511936E+00 ( -14.999eV) occ=1.000 Brillouin zone point: 4 weight= 0.111111 k =< 0.333 0.000 0.250> . =< 0.416 0.000 0.184> orbital energies: 0.9397241E-01 ( 2.557eV) occ=1.000 0.6706327E-01 ( 1.825eV) occ=1.000 0.5123409E-01 ( 1.394eV) occ=1.000 0.1760404E-01 ( 0.479eV) occ=1.000 -0.6726526E-01 ( -1.830eV) occ=1.000 -0.1171215E+00 ( -3.187eV) occ=1.000 -0.5268005E+00 ( -14.335eV) occ=1.000 -0.5510541E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 5 weight= 0.111111 k =< 0.000 0.000 0.250> . =< 0.000 0.000 0.185> orbital energies: 0.1055252E+00 ( 2.872eV) occ=1.000 0.1048214E+00 ( 2.852eV) occ=1.000 0.8302664E-01 ( 2.259eV) occ=1.000 0.8255627E-01 ( 2.246eV) occ=1.000 -0.3896986E-01 ( -1.060eV) occ=1.000 -0.1412602E+00 ( -3.844eV) occ=1.000 -0.5295363E+00 ( -14.410eV) occ=1.000 -0.5725134E+00 ( -15.579eV) occ=1.000 Brillouin zone point: 6 weight= 0.111111 k =< 0.333 0.000 -0.250> . =< 0.416 0.000 -0.187> orbital energies: 0.9615847E-01 ( 2.617eV) occ=1.000 0.6524755E-01 ( 1.775eV) occ=1.000 0.4566290E-01 ( 1.243eV) occ=1.000 0.2197494E-01 ( 0.598eV) occ=1.000 -0.6377427E-01 ( -1.735eV) occ=1.000 -0.1203879E+00 ( -3.276eV) occ=1.000 -0.5262287E+00 ( -14.320eV) occ=1.000 -0.5514975E+00 ( -15.007eV) occ=1.000 Brillouin zone point: 7 weight= 0.111111 k =< 0.333 -0.333 0.250> . =< 0.208 -0.360 0.182> orbital energies: 0.9628579E-01 ( 2.620eV) occ=1.000 0.6529107E-01 ( 1.777eV) occ=1.000 0.4671418E-01 ( 1.271eV) occ=1.000 0.2074032E-01 ( 0.564eV) occ=1.000 -0.6293670E-01 ( -1.713eV) occ=1.000 -0.1208096E+00 ( -3.287eV) occ=1.000 -0.5253623E+00 ( -14.296eV) occ=1.000 -0.5523186E+00 ( -15.029eV) occ=1.000 Brillouin zone point: 8 weight= 0.111111 k =< 0.000 0.333 -0.250> . =< 0.208 0.360 -0.184> orbital energies: 0.9393204E-01 ( 2.556eV) occ=1.000 0.6706614E-01 ( 1.825eV) occ=1.000 0.5120998E-01 ( 1.394eV) occ=1.000 0.1769678E-01 ( 0.482eV) occ=1.000 -0.6730351E-01 ( -1.831eV) occ=1.000 -0.1171659E+00 ( -3.188eV) occ=1.000 -0.5268110E+00 ( -14.335eV) occ=1.000 -0.5510393E+00 ( -14.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.111111 k =< 0.333 0.333 -0.250> . =< 0.624 0.360 -0.185> orbital energies: 0.5677653E-01 ( 1.545eV) occ=1.000 0.4475649E-01 ( 1.218eV) occ=1.000 0.4295679E-01 ( 1.169eV) occ=1.000 0.2317298E-02 ( 0.063eV) occ=1.000 -0.8873901E-01 ( -2.415eV) occ=1.000 -0.9042424E-01 ( -2.461eV) occ=1.000 -0.5318139E+00 ( -14.472eV) occ=1.000 -0.5331637E+00 ( -14.508eV) occ=1.000 Total BAND energy : -0.3439043841E+02 === Spin Contamination === = 0.000000000000000 = 0.000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 0.00001 0.00019) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 -0.00001 -0.00031 ) 2 O ( 0.00011 -0.00018 0.00042 ) 3 O ( -0.00010 0.00019 0.00009 ) 4 H ( 0.00000 -0.00004 -0.00043 ) 5 H ( 0.00003 0.00005 -0.00042 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.859440E-03 |F|/nion = 0.171888E-03 max|Fatom|= 0.471277E-03 ( 0.024eV/Angstrom) pseudopotential is not correctly formatted: Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Mg.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/Mg.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: O.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/O.cpp2 - Spline fitted, nray= 4299 - - filtered - pseudopotential is not correctly formatted: H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: H.cpp2 Generated formatted_stress_filename: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/H.cpp2 - Spline fitted, nray= 4299 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 0.00000 0.00001 ) ( 0.00000 -0.00001 0.00000 ) ( 0.00002 0.00000 0.00002 ) =================================================== |S| = 0.30374E-04 pressure = 0.481E-05 au = 0.142E-02 Mbar = 0.142E+00 GPa = 0.140E+04 atm dE/da = 0.00000 dE/db = -0.00001 dE/dc = 0.00002 dE/dalpha = -0.00002 dE/dbeta = -0.00012 dE/dgamma = 0.00000 Writing Crystallographic Information File: /scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/brucite-nosym.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:/scratch/scratchdirs/ebylaska/SNWC/brucite-nosym_25/band-xxx-unknown-10160-2012-2-1-11:4.movecs == Timing == cputime in seconds prologue : 0.893182E+00 main loop : 0.285298E+01 epilogue : 0.473849E+00 total : 0.422001E+01 cputime/step: 0.570596E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.277674E-01 0.555348E-02 dot products : 0.386848E+00 0.773696E-01 geodesic : 0.655055E-02 0.131011E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.304742E-01 0.609484E-02 local pseudopotentials : 0.227189E-02 0.454378E-03 non-local pseudopotentials : 0.347178E-01 0.694356E-02 hartree potentials : 0.421523E-03 0.843046E-04 ion-ion interaction : 0.172958E-01 0.345917E-02 structure factors : 0.210259E-02 0.420518E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.273578E-01 0.547156E-02 queue fft : 0.843412E-01 0.168682E-01 queue fft (serial) : 0.200035E-01 0.400069E-02 queue fft (message passing): 0.626878E-01 0.125376E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Wed Feb 1 19:34:25 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 151 -34.39043841 1.5D-08 0.00366 0.00156 0.00005 0.00013 1731.6 ok ok --------------------------------------------------------------- Failed to converge in maximum number of steps or available time --------------------------------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 151 -34.39043841 1.5D-08 0.00366 0.00156 0.00005 0.00013 1731.6 ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00059711 0.00020139 0.00051418 2 O 8.0000 0.88707472 1.54469542 1.03808033 3 O 8.0000 1.79889610 -0.03857856 3.44697556 4 H 1.0000 0.89068520 1.53269885 1.98356981 5 H 1.0000 1.78976605 -0.02849713 2.50218498 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.666 -1.540 0.000 > a2=< 0.000 3.079 0.000 > a3=< 0.018 -0.033 4.485 > a= 3.079 b= 3.079 c= 4.485 alpha= 90.423 beta= 89.586 gamma= 120.015 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.247 0.000 -0.005 > b2=< 0.624 1.080 0.005 > b3=< 0.000 0.000 0.741 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Mg | 3.89478 | 2.06103 4 H | 2 O | 1.78687 | 0.94557 5 H | 3 O | 1.78558 | 0.94489 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Mg | 2 O | 4 H | 119.70 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== !! warning: band optimize failed Task times cpu: 1624.4s wall: 1729.3s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 317 18 current total bytes 0 0 maximum total bytes 8855408 2371632 maximum total K-bytes 8856 2372 maximum total M-bytes 9 3 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 1624.5s wall: 1731.6s Application 5546813 resources: utime ~81640s, stime ~1437s