argument 1 = diamond-band.nw argument 2 = -np argument 3 = 2 ============================== echo of input deck ============================== title "Diamond 8 atom cubic cell - geometry and unit cell optimization" echo permanent_dir ./perm scratch_dir ./scratch start diamond-band memory 1950 mb #**** Enter the geometry using fractional coordinates **** geometry center noautosym noautoz print system crystal lat_a 3.58d0 lat_b 3.58d0 lat_c 3.58d0 alpha 90.0d0 beta 90.0d0 gamma 90.0d0 end C -0.50000d0 -0.50000d0 -0.50000d0 C 0.00000d0 0.00000d0 -0.50000d0 C 0.00000d0 -0.50000d0 0.00000d0 C -0.50000d0 0.00000d0 0.00000d0 C -0.25000d0 -0.25000d0 -0.25000d0 C 0.25000d0 0.25000d0 -0.25000d0 C 0.25000d0 -0.25000d0 0.25000d0 C -0.25000d0 0.25000d0 0.25000d0 end set includestress .true. # option tells driver to optimize the unit cell set nwpw:zero_forces .true. # option zeros the forces on the atoms--> only lattice parameters optimized nwpw ewald_rcut 3.0 ewald_ncut 8 #The default value of 1 needs to be increased lmbfgs xc pbe96 end #1x1x1 k-point mesh nwpw monkhorst-pack 1 1 1 end set nwpw:cif_filename diamond111.opt driver; clear; maxiter 40; end; task band optimize ignore #2x2x2 k-point mesh nwpw monkhorst-pack 2 2 2 end set nwpw:cif_filename diamond222.opt driver; clear; maxiter 40; end; task band optimize ignore #3x3x3 k-point mesh nwpw monkhorst-pack 3 3 3 end set nwpw:cif_filename diamond333.opt driver; clear; maxiter 40; end; task band optimize ignore #4x4x4 k-point mesh nwpw monkhorst-pack 4 4 4 end set nwpw:cif_filename diamond444.opt driver; clear; maxiter 40; end; task band optimize ignore #5x5x5 k-point mesh nwpw monkhorst-pack 5 5 5 end set nwpw:cif_filename diamond555.opt driver; clear; maxiter 40; end; task band optimize ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 5.1.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010 Pacific Northwest National Laboratory, Battelle Memorial Institute. >>> All Rights Reserved <<< DISCLAIMER ---------- This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. LIMITED USE ----------- This software (including any documentation) is being made available to you for your internal use only, solely for use in performance of work directly for the U.S. Federal Government or work under contracts with the U.S. Department of Energy or other U.S. Federal Government agencies. This software is a version which has not yet been evaluated and cleared for commercialization. Adherence to this notice may be necessary for the author, Battelle Memorial Institute, to successfully assert copyright in and commercialize this software. This software is not intended for duplication or distribution to third parties without the permission of the Manager of Software Products at Pacific Northwest National Laboratory, Richland, Washington, 99352. ACKNOWLEDGMENT -------------- This software and its documentation were produced with Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, perform publicly and display publicly by or for the Government, including the right to distribute to other Government contractors. Job information --------------- hostname = seattle-1 program = nwchem date = Fri Aug 27 10:36:56 2010 compiled = Fri_Aug_20_12:08:24_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = diamond-band.nw prefix = diamond-band. data base = ./perm/diamond-band.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 63897601 doubles = 487.5 Mbytes stack = 63897601 doubles = 487.5 Mbytes global = 127795200 doubles = 975.0 Mbytes (distinct from heap & stack) total = 255590402 doubles = 1950.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./scratch NWChem Input Module ------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization --------------------------------------------------------------- !!!!!!!!! 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 C 6.0000 1.79000000 1.79000000 1.79000000 2 C 6.0000 0.00000000 0.00000000 1.79000000 3 C 6.0000 0.00000000 1.79000000 0.00000000 4 C 6.0000 1.79000000 0.00000000 0.00000000 5 C 6.0000 2.68500000 2.68500000 2.68500000 6 C 6.0000 0.89500000 0.89500000 2.68500000 7 C 6.0000 0.89500000 2.68500000 0.89500000 8 C 6.0000 2.68500000 0.89500000 0.89500000 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.580 0.000 0.000 > a2=< 0.000 3.580 0.000 > a3=< 0.000 0.000 3.580 > a= 3.580 b= 3.580 c= 3.580 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 45.9 reciprocal lattice vectors in a.u. b1=< 0.929 0.000 0.000 > b2=< 0.000 0.929 0.000 > b3=< 0.000 0.000 0.929 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.92943 | 1.55019 6 C | 1 C | 2.92943 | 1.55019 6 C | 2 C | 2.92943 | 1.55019 7 C | 1 C | 2.92943 | 1.55019 7 C | 3 C | 2.92943 | 1.55019 8 C | 1 C | 2.92943 | 1.55019 8 C | 4 C | 2.92943 | 1.55019 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.47 5 C | 1 C | 7 C | 109.47 5 C | 1 C | 8 C | 109.47 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.47 7 C | 1 C | 8 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization 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) = 40 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 STRESS !!!!!!!!!!!!!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 9 10 11 12 13 14 15 16 9 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 17 18 19 20 21 22 23 24 17 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.8841 25 26 27 28 29 30 31 32 25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 33 33 0.5000 -------- 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 C 6.0000 1.79000000 1.79000000 1.79000000 2 C 6.0000 0.00000000 0.00000000 1.79000000 3 C 6.0000 0.00000000 1.79000000 0.00000000 4 C 6.0000 1.79000000 0.00000000 0.00000000 5 C 6.0000 2.68500000 2.68500000 2.68500000 6 C 6.0000 0.89500000 0.89500000 2.68500000 7 C 6.0000 0.89500000 2.68500000 0.89500000 8 C 6.0000 2.68500000 0.89500000 0.89500000 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.580 0.000 0.000 > a2=< 0.000 3.580 0.000 > a3=< 0.000 0.000 3.580 > a= 3.580 b= 3.580 c= 3.580 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 45.9 reciprocal lattice vectors in a.u. b1=< 0.929 0.000 0.000 > b2=< 0.000 0.929 0.000 > b3=< 0.000 0.000 0.929 > Atomic Mass ----------- C 12.000000 library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/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 Fri Aug 27 10:36:56 2010 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for C Generated formatted_filename: ./perm/C.cpp random planewave guess, initial psi: diamond-band.movecs - spin, nalpha, nbeta: 1 16 0 input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.205291E+01 ( 0.139471E+02) - error(after)= 0.888178E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.765 0.000 0.000 > a2=< 0.000 6.765 0.000 > a3=< 0.000 0.000 6.765 > reciprocal: b1=< 0.929 0.000 0.000 > b2=< 0.000 0.929 0.000 > b3=< 0.000 0.000 0.929 > lattice: a= 6.765 b= 6.765 c= 6.765 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 309.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8709 waves 4355 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3071 waves 1536 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:36:57 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 steepest descent iterations performed 10 -0.3958064496E+02 -0.97192E+00 0.14101E+01 - 10 steepest descent iterations performed 20 -0.4376557465E+02 -0.11058E+00 0.72645E-01 - 10 steepest descent iterations performed 30 -0.4418007243E+02 -0.69587E-02 0.65788E-02 40 -0.4462677036E+02 -0.54748E-01 0.24397E-01 - 10 steepest descent iterations performed 50 -0.4503153204E+02 -0.92427E-02 0.93874E-02 60 -0.4506324801E+02 -0.50259E-03 0.76708E-03 70 -0.4506442688E+02 -0.11952E-04 0.20852E-04 80 -0.4506446152E+02 -0.20080E-05 0.97075E-06 90 -0.4506446574E+02 -0.74575E-07 0.63928E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:11 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4506446574E+02 ( -0.56331E+01/ion) total orbital energy: 0.5866496323E+01 ( 0.36666E+00/electron) hartree energy : 0.4330569879E+01 ( 0.27066E+00/electron) exc-corr energy : -0.1439260783E+02 ( -0.89954E+00/electron) ion-ion energy : -0.5095992795E+02 ( -0.63700E+01/ion) K.S. kinetic energy : 0.3454028800E+02 ( 0.21588E+01/electron) K.S. V_l energy : -0.1749176973E+02 ( -0.10932E+01/electron) K.S. V_nl energy : -0.1091018108E+01 ( -0.68189E-01/electron) K.S. V_Hart energy : 0.8661139758E+01 ( 0.54132E+00/electron) K.S. V_xc energy : -0.1875214359E+02 ( -0.11720E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8301549679E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4928012E+00 ( 13.410eV) occ=1.000 0.4928008E+00 ( 13.410eV) occ=1.000 0.4928004E+00 ( 13.410eV) occ=1.000 0.2627974E+00 ( 7.151eV) occ=1.000 0.2627943E+00 ( 7.151eV) occ=1.000 0.2627931E+00 ( 7.151eV) occ=1.000 0.2627918E+00 ( 7.151eV) occ=1.000 0.2627908E+00 ( 7.151eV) occ=1.000 0.2627858E+00 ( 7.151eV) occ=1.000 0.2816536E-01 ( 0.766eV) occ=1.000 0.2816294E-01 ( 0.766eV) occ=1.000 0.2815968E-01 ( 0.766eV) occ=1.000 0.2815465E-01 ( 0.766eV) occ=1.000 0.2815171E-01 ( 0.766eV) occ=1.000 0.2814992E-01 ( 0.766eV) occ=1.000 -0.2908517E+00 ( -7.915eV) occ=1.000 Total BAND energy : -0.4506446574E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.38261 3.38261 3.38261 ) - fixed 2 C ( 0.00000 0.00000 3.38261 ) - fixed 3 C ( 0.00000 3.38261 0.00000 ) - fixed 4 C ( 3.38261 0.00000 0.00000 ) - fixed 5 C ( -1.69130 -1.69130 -1.69130 ) - fixed 6 C ( 1.69130 1.69130 -1.69130 ) - fixed 7 C ( 1.69130 -1.69130 1.69130 ) - fixed 8 C ( -1.69130 1.69130 1.69130 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.40371 -0.00001 0.00000 ) ( -0.00001 -3.40372 0.00000 ) ( 0.00000 0.00000 -3.40371 ) =================================================== |S| = 0.58954E+01 pressure = -.340E+01 au = -.100E+04 Mbar = -.100E+06 GPa = -.988E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21337 0.00000 0.00000 ) ( 0.00000 -0.21337 0.00000 ) ( 0.00000 0.00000 -0.21337 ) =================================================== |S| = 0.36957E+00 pressure = -.213E+00 au = -.628E+02 Mbar = -.628E+04 GPa = -.620E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.17750 0.00000 0.00000 ) ( 0.00000 0.17750 0.00000 ) ( 0.00000 0.00000 0.17750 ) =================================================== |S| = 0.30744E+00 pressure = 0.178E+00 au = 0.522E+02 Mbar = 0.522E+04 GPa = 0.515E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.22978 0.00000 0.00000 ) ( 0.00000 0.22978 0.00000 ) ( 0.00000 0.00000 0.22978 ) =================================================== |S| = 0.39799E+00 pressure = 0.230E+00 au = 0.676E+02 Mbar = 0.676E+04 GPa = 0.667E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66103 0.00000 0.00000 ) ( 0.00000 0.66103 0.00000 ) ( 0.00000 0.00000 0.66103 ) =================================================== |S| = 0.11449E+01 pressure = 0.661E+00 au = 0.194E+03 Mbar = 0.194E+05 GPa = 0.192E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66103 0.00000 0.00000 ) ( 0.00000 0.66103 0.00000 ) ( 0.00000 0.00000 0.66103 ) =================================================== |S| = 0.11449E+01 pressure = 0.661E+00 au = 0.194E+03 Mbar = 0.194E+05 GPa = 0.192E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.51088 0.00000 0.00000 ) ( 0.00000 2.51088 0.00000 ) ( 0.00000 0.00000 2.51088 ) =================================================== |S| = 0.43490E+01 pressure = 0.251E+01 au = 0.739E+03 Mbar = 0.739E+05 GPa = 0.729E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.03789 0.00000 0.00000 ) ( 0.00000 -0.03790 0.00000 ) ( 0.00000 0.00000 -0.03790 ) =================================================== |S| = 0.65643E-01 pressure = -.379E-01 au = -.112E+02 Mbar = -.112E+04 GPa = -.110E+08 atm dE/da = -0.03789 dE/db = -0.03790 dE/dc = -0.03790 dE/dalpha = 0.00000 dE/dbeta = -0.00001 dE/dgamma = 0.00002 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00083 0.00000 0.00000 ) ( 0.00000 0.00083 0.00000 ) ( 0.00000 0.00000 0.00083 ) =================================================== |S| = 0.14342E-02 pressure = 0.828E-03 au = 0.244E+00 Mbar = 0.244E+02 GPa = 0.240E+06 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.813030E+00 main loop : 0.149376E+02 epilogue : 0.588510E-01 total : 0.158095E+02 cputime/step: 0.622401E-01 ( 240 evalulations, 88 linesearches) Time spent doing total step FFTs : 0.200576E+01 0.835734E-02 dot products : 0.409997E+01 0.170832E-01 geodesic : 0.262985E+01 0.109577E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.219092E+01 0.912884E-02 local pseudopotentials : 0.431776E-02 0.179907E-04 non-local pseudopotentials : 0.121100E+01 0.504582E-02 hartree potentials : 0.218482E-01 0.910342E-04 ion-ion interaction : 0.259109E+00 0.107962E-02 structure factors : 0.184433E-01 0.768472E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.810551E+00 0.337730E-02 queue fft : 0.627300E+01 0.261375E-01 queue fft (serial) : 0.351578E+01 0.146491E-01 queue fft (message passing): 0.261764E+01 0.109068E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:12 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -45.06446574 0.0D+00 0.03790 0.01143 0.00000 0.00000 15.8 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 Fri Aug 27 10:37:12 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.841 0.000 0.000 > a2=< 0.000 6.841 0.000 > a3=< 0.000 0.000 6.841 > reciprocal: b1=< 0.918 0.000 0.000 > b2=< 0.000 0.918 0.000 > b3=< 0.000 0.000 0.918 > lattice: a= 6.841 b= 6.841 c= 6.841 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 320.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8925 waves 4463 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3119 waves 1560 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:12 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507145798E+02 -0.29620E-04 0.85015E-03 20 -0.4507149412E+02 -0.49038E-07 0.13479E-06 30 -0.4507149414E+02 -0.18637E-07 0.22348E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:16 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507149414E+02 ( -0.56339E+01/ion) total orbital energy: 0.5401749877E+01 ( 0.33761E+00/electron) hartree energy : 0.4402755989E+01 ( 0.27517E+00/electron) exc-corr energy : -0.1428607739E+02 ( -0.89288E+00/electron) ion-ion energy : -0.5039530049E+02 ( -0.62994E+01/ion) K.S. kinetic energy : 0.3408533669E+02 ( 0.21303E+01/electron) K.S. V_l energy : -0.1786706136E+02 ( -0.11167E+01/electron) K.S. V_nl energy : -0.1011147577E+01 ( -0.63197E-01/electron) K.S. V_Hart energy : 0.8805511978E+01 ( 0.55034E+00/electron) K.S. V_xc energy : -0.1861088986E+02 ( -0.11632E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8415227661E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4715606E+00 ( 12.832eV) occ=1.000 0.4715592E+00 ( 12.832eV) occ=1.000 0.4715592E+00 ( 12.832eV) occ=1.000 0.2486395E+00 ( 6.766eV) occ=1.000 0.2486393E+00 ( 6.766eV) occ=1.000 0.2486382E+00 ( 6.766eV) occ=1.000 0.2486377E+00 ( 6.766eV) occ=1.000 0.2486373E+00 ( 6.766eV) occ=1.000 0.2486359E+00 ( 6.766eV) occ=1.000 0.1509177E-01 ( 0.411eV) occ=1.000 0.1509142E-01 ( 0.411eV) occ=1.000 0.1509084E-01 ( 0.411eV) occ=1.000 0.1509020E-01 ( 0.411eV) occ=1.000 0.1508982E-01 ( 0.411eV) occ=1.000 0.1508881E-01 ( 0.411eV) occ=1.000 -0.2961747E+00 ( -8.059eV) occ=1.000 Total BAND energy : -0.4507149414E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.588198E+00 main loop : 0.317817E+01 epilogue : 0.653501E-01 total : 0.383172E+01 cputime/step: 0.648607E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.467178E+00 0.953425E-02 dot products : 0.714157E+00 0.145746E-01 geodesic : 0.508335E+00 0.103742E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.505342E+00 0.103131E-01 local pseudopotentials : 0.401020E-03 0.818408E-05 non-local pseudopotentials : 0.277246E+00 0.565808E-02 hartree potentials : 0.665021E-02 0.135719E-03 ion-ion interaction : 0.569079E-01 0.116139E-02 structure factors : 0.463700E-02 0.946327E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.193414E+00 0.394722E-02 queue fft : 0.147390E+01 0.300795E-01 queue fft (serial) : 0.823308E+00 0.168022E-01 queue fft (message passing): 0.619163E+00 0.126360E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:16 2010 <<< Line search: step= 1.00 grad=-8.6D-03 hess= 1.6D-03 energy= -45.071494 mode=downhill new step= 2.71 predicted energy= -45.076147 -------- 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 C 6.0000 1.84436197 1.84437592 1.84436926 2 C 6.0000 -0.00000187 -0.00000054 1.84437167 3 C 6.0000 0.00000554 1.84437092 -0.00000054 4 C 6.0000 1.84435830 0.00000554 -0.00000187 5 C 6.0000 2.76654295 2.76656388 2.76655389 6 C 6.0000 0.92217911 0.92218742 2.76655631 7 C 6.0000 0.92218652 2.76655888 0.92218409 8 C 6.0000 2.76653929 0.92219350 0.92218276 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.689 0.000 0.000 > a2=< 0.000 3.689 0.000 > a3=< 0.000 0.000 3.689 > a= 3.689 b= 3.689 c= 3.689 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 50.2 reciprocal lattice vectors in a.u. b1=< 0.901 0.000 0.000 > b2=< 0.000 0.901 0.000 > b3=< 0.000 0.000 0.901 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:16 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.971 0.000 0.000 > a2=< 0.000 6.971 0.000 > a3=< 0.000 0.000 6.971 > reciprocal: b1=< 0.901 0.000 0.000 > b2=< 0.000 0.901 0.000 > b3=< 0.000 0.000 0.901 > lattice: a= 6.971 b= 6.971 c= 6.971 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 338.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9459 waves 4730 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3407 waves 1704 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:17 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507720479E+02 -0.95903E-04 0.25008E-02 20 -0.4507733067E+02 -0.18807E-06 0.50417E-06 30 -0.4507733076E+02 -0.93587E-07 0.17761E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:20 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507733076E+02 ( -0.56347E+01/ion) total orbital energy: 0.4640261506E+01 ( 0.29002E+00/electron) hartree energy : 0.4527534494E+01 ( 0.28297E+00/electron) exc-corr energy : -0.1411144172E+02 ( -0.88197E+00/electron) ion-ion energy : -0.4945776665E+02 ( -0.61822E+01/ion) K.S. kinetic energy : 0.3335925867E+02 ( 0.20850E+01/electron) K.S. V_l energy : -0.1850786926E+02 ( -0.11567E+01/electron) K.S. V_nl energy : -0.8870463062E+00 ( -0.55440E-01/electron) K.S. V_Hart energy : 0.9055068988E+01 ( 0.56594E+00/electron) K.S. V_xc energy : -0.1837915059E+02 ( -0.11487E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8609003410E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4363374E+00 ( 11.873eV) occ=1.000 0.4363339E+00 ( 11.873eV) occ=1.000 0.4363337E+00 ( 11.873eV) occ=1.000 0.2256040E+00 ( 6.139eV) occ=1.000 0.2256026E+00 ( 6.139eV) occ=1.000 0.2256010E+00 ( 6.139eV) occ=1.000 0.2256000E+00 ( 6.139eV) occ=1.000 0.2255989E+00 ( 6.139eV) occ=1.000 0.2255980E+00 ( 6.139eV) occ=1.000 -0.6283062E-02 ( -0.171eV) occ=1.000 -0.6283316E-02 ( -0.171eV) occ=1.000 -0.6285604E-02 ( -0.171eV) occ=1.000 -0.6286263E-02 ( -0.171eV) occ=1.000 -0.6287115E-02 ( -0.171eV) occ=1.000 -0.6288193E-02 ( -0.171eV) occ=1.000 -0.3047652E+00 ( -8.293eV) occ=1.000 Total BAND energy : -0.4507733076E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.48534 3.48537 3.48535 ) - fixed 2 C ( 0.00000 0.00000 3.48536 ) - fixed 3 C ( 0.00001 3.48536 0.00000 ) - fixed 4 C ( 3.48533 0.00001 0.00000 ) - fixed 5 C ( -1.74267 -1.74268 -1.74268 ) - fixed 6 C ( 1.74267 1.74268 -1.74268 ) - fixed 7 C ( 1.74266 -1.74267 1.74268 ) - fixed 8 C ( -1.74266 1.74267 1.74268 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.19045 0.00001 0.00000 ) ( 0.00001 -3.19042 0.00000 ) ( 0.00000 0.00000 -3.19041 ) =================================================== |S| = 0.55260E+01 pressure = -.319E+01 au = -.939E+03 Mbar = -.939E+05 GPa = -.926E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21650 0.00001 0.00000 ) ( 0.00001 -0.21650 0.00000 ) ( 0.00000 0.00000 -0.21650 ) =================================================== |S| = 0.37499E+00 pressure = -.217E+00 au = -.637E+02 Mbar = -.637E+04 GPa = -.629E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.24052 -0.00002 0.00001 ) ( -0.00002 0.24055 0.00000 ) ( 0.00001 0.00000 0.24055 ) =================================================== |S| = 0.41663E+00 pressure = 0.241E+00 au = 0.708E+02 Mbar = 0.708E+04 GPa = 0.698E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.18810 0.00000 0.00000 ) ( 0.00000 0.18810 0.00000 ) ( 0.00000 0.00000 0.18810 ) =================================================== |S| = 0.32580E+00 pressure = 0.188E+00 au = 0.553E+02 Mbar = 0.553E+04 GPa = 0.546E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.62890 0.00000 0.00000 ) ( 0.00000 0.62889 0.00000 ) ( 0.00000 0.00000 0.62889 ) =================================================== |S| = 0.10893E+01 pressure = 0.629E+00 au = 0.185E+03 Mbar = 0.185E+05 GPa = 0.183E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.62890 0.00000 0.00000 ) ( 0.00000 0.62889 0.00000 ) ( 0.00000 0.00000 0.62889 ) =================================================== |S| = 0.10893E+01 pressure = 0.629E+00 au = 0.185E+03 Mbar = 0.185E+05 GPa = 0.183E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.36506 0.00001 0.00000 ) ( 0.00001 2.36502 0.00000 ) ( 0.00000 0.00000 2.36502 ) =================================================== |S| = 0.40964E+01 pressure = 0.237E+01 au = 0.696E+03 Mbar = 0.696E+05 GPa = 0.687E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.01563 0.00000 0.00000 ) ( 0.00000 0.01564 0.00000 ) ( 0.00000 0.00000 0.01564 ) =================================================== |S| = 0.27081E-01 pressure = 0.156E-01 au = 0.460E+01 Mbar = 0.460E+03 GPa = 0.454E+07 atm dE/da = 0.01563 dE/db = 0.01564 dE/dc = 0.01564 dE/dalpha = 0.00000 dE/dbeta = 0.00001 dE/dgamma = -0.00003 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00032 0.00000 0.00000 ) ( 0.00000 -0.00032 0.00000 ) ( 0.00000 0.00000 -0.00032 ) =================================================== |S| = 0.55733E-03 pressure = -.322E-03 au = -.947E-01 Mbar = -.947E+01 GPa = -.934E+05 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.110222E+01 main loop : 0.409672E+01 epilogue : 0.656800E-01 total : 0.526462E+01 cputime/step: 0.836065E-01 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.474391E+00 0.968146E-02 dot products : 0.908533E+00 0.185415E-01 geodesic : 0.608023E+00 0.124086E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.516220E+00 0.105351E-01 local pseudopotentials : 0.530505E-02 0.108266E-03 non-local pseudopotentials : 0.358545E+00 0.731725E-02 hartree potentials : 0.665498E-02 0.135816E-03 ion-ion interaction : 0.182610E+00 0.372673E-02 structure factors : 0.547574E-02 0.111750E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.198347E+00 0.404789E-02 queue fft : 0.148453E+01 0.302965E-01 queue fft (serial) : 0.837220E+00 0.170861E-01 queue fft (message passing): 0.614343E+00 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 Fri Aug 27 10:37:21 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.07733076 -1.3D-02 0.01564 0.00471 0.06195 0.20550 24.9 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:21 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.304633E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.911 0.000 0.000 > a2=< 0.000 6.911 0.000 > a3=< 0.000 0.000 6.911 > reciprocal: b1=< 0.909 0.000 0.000 > b2=< 0.000 0.909 0.000 > b3=< 0.000 0.000 0.909 > lattice: a= 6.911 b= 6.911 c= 6.911 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 330.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:22 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507685266E+02 -0.15529E-04 0.53627E-03 20 -0.4507687342E+02 -0.59521E-07 0.70482E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:24 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507687342E+02 ( -0.56346E+01/ion) total orbital energy: 0.4986324406E+01 ( 0.31165E+00/electron) hartree energy : 0.4469752257E+01 ( 0.27936E+00/electron) exc-corr energy : -0.1419135921E+02 ( -0.88696E+00/electron) ion-ion energy : -0.4988725627E+02 ( -0.62359E+01/ion) K.S. kinetic energy : 0.3368968800E+02 ( 0.21056E+01/electron) K.S. V_l energy : -0.1821352978E+02 ( -0.11383E+01/electron) K.S. V_nl energy : -0.9441684123E+00 ( -0.59011E-01/electron) K.S. V_Hart energy : 0.8939504514E+01 ( 0.55872E+00/electron) K.S. V_xc energy : -0.1848516992E+02 ( -0.11553E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8519925621E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4520843E+00 ( 12.302eV) occ=1.000 0.4520827E+00 ( 12.302eV) occ=1.000 0.4520826E+00 ( 12.302eV) occ=1.000 0.2361382E+00 ( 6.426eV) occ=1.000 0.2361375E+00 ( 6.426eV) occ=1.000 0.2361367E+00 ( 6.426eV) occ=1.000 0.2361361E+00 ( 6.426eV) occ=1.000 0.2361357E+00 ( 6.426eV) occ=1.000 0.2361353E+00 ( 6.426eV) occ=1.000 0.3497771E-02 ( 0.095eV) occ=1.000 0.3497639E-02 ( 0.095eV) occ=1.000 0.3496591E-02 ( 0.095eV) occ=1.000 0.3496258E-02 ( 0.095eV) occ=1.000 0.3495821E-02 ( 0.095eV) occ=1.000 0.3495287E-02 ( 0.095eV) occ=1.000 -0.3008862E+00 ( -8.188eV) occ=1.000 Total BAND energy : -0.4507687342E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.745488E+00 main loop : 0.271657E+01 epilogue : 0.653861E-01 total : 0.352745E+01 cputime/step: 0.646803E-01 ( 42 evalulations, 19 linesearches) Time spent doing total step FFTs : 0.400177E+00 0.952801E-02 dot products : 0.593423E+00 0.141291E-01 geodesic : 0.425313E+00 0.101265E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.434260E+00 0.103395E-01 local pseudopotentials : 0.569105E-03 0.135501E-04 non-local pseudopotentials : 0.240262E+00 0.572053E-02 hartree potentials : 0.593591E-02 0.141331E-03 ion-ion interaction : 0.379150E-01 0.902738E-03 structure factors : 0.414348E-02 0.986542E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.165459E+00 0.393949E-02 queue fft : 0.125878E+01 0.299710E-01 queue fft (serial) : 0.707928E+00 0.168554E-01 queue fft (message passing): 0.523788E+00 0.124711E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:25 2010 <<< Line search: step= 1.00 grad=-2.8D-03 hess= 3.3D-03 energy= -45.076873 mode=bracket new step= 0.43 predicted energy= -45.077936 -------- 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 C 6.0000 1.83753357 1.83754430 1.83753904 2 C 6.0000 -0.00000148 -0.00000043 1.83754094 3 C 6.0000 0.00000437 1.83754036 -0.00000043 4 C 6.0000 1.83753068 0.00000437 -0.00000148 5 C 6.0000 2.75630036 2.75631646 2.75630856 6 C 6.0000 0.91876531 0.91877173 2.75631046 7 C 6.0000 0.91877115 2.75631252 0.91876909 8 C 6.0000 2.75629747 0.91877652 0.91876804 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.675 0.000 0.000 > a2=< 0.000 3.675 0.000 > a3=< 0.000 0.000 3.675 > a= 3.675 b= 3.675 c= 3.675 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 49.6 reciprocal lattice vectors in a.u. b1=< 0.905 0.000 0.000 > b2=< 0.000 0.905 0.000 > b3=< 0.000 0.000 0.905 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:25 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.945 0.000 0.000 > a2=< 0.000 6.945 0.000 > a3=< 0.000 0.000 6.945 > reciprocal: b1=< 0.905 0.000 0.000 > b2=< 0.000 0.905 0.000 > b3=< 0.000 0.000 0.905 > lattice: a= 6.945 b= 6.945 c= 6.945 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 335.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9435 waves 4718 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3287 waves 1644 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:25 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507683127E+02 -0.64686E-05 0.17124E-03 20 -0.4507683897E+02 -0.83256E-07 0.24930E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:28 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507683897E+02 ( -0.56346E+01/ion) total orbital energy: 0.4788391002E+01 ( 0.29927E+00/electron) hartree energy : 0.4502486436E+01 ( 0.28141E+00/electron) exc-corr energy : -0.1414547538E+02 ( -0.88409E+00/electron) ion-ion energy : -0.4964158798E+02 ( -0.62052E+01/ion) K.S. kinetic energy : 0.3349880362E+02 ( 0.20937E+01/electron) K.S. V_l energy : -0.1838036704E+02 ( -0.11488E+01/electron) K.S. V_nl energy : -0.9106986132E+00 ( -0.56919E-01/electron) K.S. V_Hart energy : 0.9004972872E+01 ( 0.56281E+00/electron) K.S. V_xc energy : -0.1842431983E+02 ( -0.11515E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8570578503E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4430500E+00 ( 12.056eV) occ=1.000 0.4430474E+00 ( 12.056eV) occ=1.000 0.4430472E+00 ( 12.056eV) occ=1.000 0.2301388E+00 ( 6.262eV) occ=1.000 0.2301376E+00 ( 6.262eV) occ=1.000 0.2301365E+00 ( 6.262eV) occ=1.000 0.2301356E+00 ( 6.262eV) occ=1.000 0.2301346E+00 ( 6.262eV) occ=1.000 0.2301343E+00 ( 6.262eV) occ=1.000 -0.2105931E-02 ( -0.057eV) occ=1.000 -0.2106125E-02 ( -0.057eV) occ=1.000 -0.2107931E-02 ( -0.057eV) occ=1.000 -0.2108422E-02 ( -0.057eV) occ=1.000 -0.2109090E-02 ( -0.057eV) occ=1.000 -0.2109907E-02 ( -0.057eV) occ=1.000 -0.3031193E+00 ( -8.248eV) occ=1.000 Total BAND energy : -0.4507683897E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.47243 3.47246 3.47245 ) - fixed 2 C ( 0.00000 0.00000 3.47245 ) - fixed 3 C ( 0.00001 3.47245 0.00000 ) - fixed 4 C ( 3.47243 0.00001 0.00000 ) - fixed 5 C ( -1.73622 -1.73623 -1.73622 ) - fixed 6 C ( 1.73622 1.73623 -1.73623 ) - fixed 7 C ( 1.73621 -1.73622 1.73622 ) - fixed 8 C ( -1.73621 1.73622 1.73623 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.21570 0.00001 0.00000 ) ( 0.00001 -3.21567 0.00000 ) ( 0.00000 0.00000 -3.21567 ) =================================================== |S| = 0.55697E+01 pressure = -.322E+01 au = -.946E+03 Mbar = -.946E+05 GPa = -.934E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21610 0.00000 0.00000 ) ( 0.00000 -0.21611 0.00000 ) ( 0.00000 0.00000 -0.21611 ) =================================================== |S| = 0.37431E+00 pressure = -.216E+00 au = -.636E+02 Mbar = -.636E+04 GPa = -.627E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.23305 -0.00002 0.00001 ) ( -0.00002 0.23307 0.00000 ) ( 0.00001 0.00000 0.23307 ) =================================================== |S| = 0.40369E+00 pressure = 0.233E+00 au = 0.686E+02 Mbar = 0.686E+04 GPa = 0.677E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.19308 0.00000 0.00000 ) ( 0.00000 0.19308 0.00000 ) ( 0.00000 0.00000 0.19308 ) =================================================== |S| = 0.33442E+00 pressure = 0.193E+00 au = 0.568E+02 Mbar = 0.568E+04 GPa = 0.561E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.63277 0.00000 0.00000 ) ( 0.00000 0.63277 0.00000 ) ( 0.00000 0.00000 0.63277 ) =================================================== |S| = 0.10960E+01 pressure = 0.633E+00 au = 0.186E+03 Mbar = 0.186E+05 GPa = 0.184E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.63277 0.00000 0.00000 ) ( 0.00000 0.63277 0.00000 ) ( 0.00000 0.00000 0.63277 ) =================================================== |S| = 0.10960E+01 pressure = 0.633E+00 au = 0.186E+03 Mbar = 0.186E+05 GPa = 0.184E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.38267 0.00001 0.00000 ) ( 0.00001 2.38264 0.00000 ) ( 0.00000 0.00000 2.38263 ) =================================================== |S| = 0.41269E+01 pressure = 0.238E+01 au = 0.701E+03 Mbar = 0.701E+05 GPa = 0.692E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00977 0.00000 0.00000 ) ( 0.00000 0.00978 0.00000 ) ( 0.00000 0.00000 0.00978 ) =================================================== |S| = 0.16928E-01 pressure = 0.977E-02 au = 0.288E+01 Mbar = 0.288E+03 GPa = 0.284E+07 atm dE/da = 0.00977 dE/db = 0.00978 dE/dc = 0.00978 dE/dalpha = 0.00000 dE/dbeta = 0.00001 dE/dgamma = -0.00002 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00020 0.00000 0.00000 ) ( 0.00000 -0.00020 0.00000 ) ( 0.00000 0.00000 -0.00020 ) =================================================== |S| = 0.35098E-03 pressure = -.203E-03 au = -.596E-01 Mbar = -.596E+01 GPa = -.588E+05 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.933206E+00 main loop : 0.330683E+01 epilogue : 0.657821E-01 total : 0.430581E+01 cputime/step: 0.847904E-01 ( 39 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.378199E+00 0.969740E-02 dot products : 0.582893E+00 0.149460E-01 geodesic : 0.390008E+00 0.100002E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.414140E+00 0.106190E-01 local pseudopotentials : 0.535226E-02 0.137237E-03 non-local pseudopotentials : 0.285212E+00 0.731312E-02 hartree potentials : 0.546884E-02 0.140227E-03 ion-ion interaction : 0.165946E+00 0.425503E-02 structure factors : 0.502155E-02 0.128758E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.160311E+00 0.411054E-02 queue fft : 0.118383E+01 0.303546E-01 queue fft (serial) : 0.663190E+00 0.170049E-01 queue fft (message passing): 0.495035E+00 0.126932E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:29 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -45.07683897 4.9D-04 0.00978 0.00295 0.00778 0.02582 32.8 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 Fri Aug 27 10:37:29 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.823127E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.923 0.000 0.000 > a2=< 0.000 6.923 0.000 > a3=< 0.000 0.000 6.923 > reciprocal: b1=< 0.908 0.000 0.000 > b2=< 0.000 0.908 0.000 > b3=< 0.000 0.000 0.908 > lattice: a= 6.923 b= 6.923 c= 6.923 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 331.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:29 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507675997E+02 -0.19620E-05 0.68270E-04 20 -0.4507676259E+02 -0.60774E-07 0.82083E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:31 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507676259E+02 ( -0.56346E+01/ion) total orbital energy: 0.4912663415E+01 ( 0.30704E+00/electron) hartree energy : 0.4481773768E+01 ( 0.28011E+00/electron) exc-corr energy : -0.1417422872E+02 ( -0.88589E+00/electron) ion-ion energy : -0.4979588141E+02 ( -0.62245E+01/ion) K.S. kinetic energy : 0.3361760216E+02 ( 0.21011E+01/electron) K.S. V_l energy : -0.1827499104E+02 ( -0.11422E+01/electron) K.S. V_nl energy : -0.9310373501E+00 ( -0.58190E-01/electron) K.S. V_Hart energy : 0.8963547535E+01 ( 0.56022E+00/electron) K.S. V_xc energy : -0.1846245789E+02 ( -0.11539E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8538663349E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4487126E+00 ( 12.210eV) occ=1.000 0.4487110E+00 ( 12.210eV) occ=1.000 0.4487109E+00 ( 12.210eV) occ=1.000 0.2339037E+00 ( 6.365eV) occ=1.000 0.2339029E+00 ( 6.365eV) occ=1.000 0.2339022E+00 ( 6.365eV) occ=1.000 0.2339016E+00 ( 6.365eV) occ=1.000 0.2339010E+00 ( 6.365eV) occ=1.000 0.2339008E+00 ( 6.365eV) occ=1.000 0.1419086E-02 ( 0.039eV) occ=1.000 0.1418961E-02 ( 0.039eV) occ=1.000 0.1417858E-02 ( 0.039eV) occ=1.000 0.1417534E-02 ( 0.039eV) occ=1.000 0.1417100E-02 ( 0.039eV) occ=1.000 0.1416571E-02 ( 0.039eV) occ=1.000 -0.3017220E+00 ( -8.210eV) occ=1.000 Total BAND energy : -0.4507676259E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.592956E+00 main loop : 0.206483E+01 epilogue : 0.595250E-01 total : 0.271731E+01 cputime/step: 0.573564E-01 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.304536E+00 0.845933E-02 dot products : 0.447653E+00 0.124348E-01 geodesic : 0.316857E+00 0.880159E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.329357E+00 0.914882E-02 local pseudopotentials : 0.419140E-03 0.116428E-04 non-local pseudopotentials : 0.185028E+00 0.513968E-02 hartree potentials : 0.417709E-02 0.116030E-03 ion-ion interaction : 0.335391E-01 0.931640E-03 structure factors : 0.312090E-02 0.866916E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.126393E+00 0.351092E-02 queue fft : 0.959383E+00 0.266495E-01 queue fft (serial) : 0.539521E+00 0.149867E-01 queue fft (message passing): 0.399205E+00 0.110890E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:32 2010 <<< Line search: step= 0.50 grad=-1.3D-03 hess= 2.8D-03 energy= -45.076763 mode=bracket new step= 0.22 predicted energy= -45.076980 -------- 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 C 6.0000 1.83499484 1.83500375 1.83499931 2 C 6.0000 -0.00000125 -0.00000036 1.83500091 3 C 6.0000 0.00000368 1.83500043 -0.00000036 4 C 6.0000 1.83499240 0.00000368 -0.00000125 5 C 6.0000 2.75249225 2.75250563 2.75249896 6 C 6.0000 0.91749617 0.91750152 2.75250056 7 C 6.0000 0.91750110 2.75250231 0.91749929 8 C 6.0000 2.75248982 0.91750556 0.91749841 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.670 0.000 0.000 > a2=< 0.000 3.670 0.000 > a3=< 0.000 0.000 3.670 > a= 3.670 b= 3.670 c= 3.670 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 49.4 reciprocal lattice vectors in a.u. b1=< 0.906 0.000 0.000 > b2=< 0.000 0.906 0.000 > b3=< 0.000 0.000 0.906 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:32 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.935 0.000 0.000 > a2=< 0.000 6.935 0.000 > a3=< 0.000 0.000 6.935 > reciprocal: b1=< 0.906 0.000 0.000 > b2=< 0.000 0.906 0.000 > b3=< 0.000 0.000 0.906 > lattice: a= 6.935 b= 6.935 c= 6.935 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 333.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9315 waves 4658 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3287 waves 1644 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:32 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507710253E+02 -0.85808E-06 0.21930E-04 20 -0.4507710349E+02 -0.84091E-07 0.26394E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:34 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507710349E+02 ( -0.56346E+01/ion) total orbital energy: 0.4843538149E+01 ( 0.30272E+00/electron) hartree energy : 0.4493394876E+01 ( 0.28084E+00/electron) exc-corr energy : -0.1415834958E+02 ( -0.88490E+00/electron) ion-ion energy : -0.4971028600E+02 ( -0.62138E+01/ion) K.S. kinetic energy : 0.3355270664E+02 ( 0.20970E+01/electron) K.S. V_l energy : -0.1833407913E+02 ( -0.11459E+01/electron) K.S. V_nl energy : -0.9204902953E+00 ( -0.57531E-01/electron) K.S. V_Hart energy : 0.8986789752E+01 ( 0.56167E+00/electron) K.S. V_xc energy : -0.1844138882E+02 ( -0.11526E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8556438918E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4455720E+00 ( 12.125eV) occ=1.000 0.4455698E+00 ( 12.125eV) occ=1.000 0.4455697E+00 ( 12.125eV) occ=1.000 0.2318107E+00 ( 6.308eV) occ=1.000 0.2318097E+00 ( 6.308eV) occ=1.000 0.2318088E+00 ( 6.308eV) occ=1.000 0.2318081E+00 ( 6.308eV) occ=1.000 0.2318072E+00 ( 6.308eV) occ=1.000 0.2318070E+00 ( 6.308eV) occ=1.000 -0.5482104E-03 ( -0.015eV) occ=1.000 -0.5483726E-03 ( -0.015eV) occ=1.000 -0.5498727E-03 ( -0.015eV) occ=1.000 -0.5502869E-03 ( -0.015eV) occ=1.000 -0.5508492E-03 ( -0.015eV) occ=1.000 -0.5515357E-03 ( -0.015eV) occ=1.000 -0.3024948E+00 ( -8.231eV) occ=1.000 Total BAND energy : -0.4507710349E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.46764 3.46766 -3.46765 ) - fixed 2 C ( 0.00000 0.00000 3.46765 ) - fixed 3 C ( 0.00001 3.46765 0.00000 ) - fixed 4 C ( 3.46763 0.00001 0.00000 ) - fixed 5 C ( -1.73382 -1.73383 -1.73382 ) - fixed 6 C ( 1.73382 1.73383 -1.73383 ) - fixed 7 C ( 1.73381 -1.73382 1.73382 ) - fixed 8 C ( -1.73381 1.73382 1.73383 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.22533 0.00001 0.00000 ) ( 0.00001 -3.22531 0.00000 ) ( 0.00000 0.00000 -3.22530 ) =================================================== |S| = 0.55864E+01 pressure = -.323E+01 au = -.949E+03 Mbar = -.949E+05 GPa = -.937E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21597 0.00000 0.00000 ) ( 0.00000 -0.21597 0.00000 ) ( 0.00000 0.00000 -0.21597 ) =================================================== |S| = 0.37407E+00 pressure = -.216E+00 au = -.635E+02 Mbar = -.635E+04 GPa = -.627E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.23024 -0.00001 0.00000 ) ( -0.00001 0.23025 0.00000 ) ( 0.00000 0.00000 0.23025 ) =================================================== |S| = 0.39880E+00 pressure = 0.230E+00 au = 0.677E+02 Mbar = 0.677E+04 GPa = 0.669E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.19495 0.00000 0.00000 ) ( 0.00000 0.19495 0.00000 ) ( 0.00000 0.00000 0.19495 ) =================================================== |S| = 0.33766E+00 pressure = 0.195E+00 au = 0.574E+02 Mbar = 0.574E+04 GPa = 0.566E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.63423 0.00000 0.00000 ) ( 0.00000 0.63422 0.00000 ) ( 0.00000 0.00000 0.63422 ) =================================================== |S| = 0.10985E+01 pressure = 0.634E+00 au = 0.187E+03 Mbar = 0.187E+05 GPa = 0.184E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.63423 0.00000 0.00000 ) ( 0.00000 0.63422 0.00000 ) ( 0.00000 0.00000 0.63422 ) =================================================== |S| = 0.10985E+01 pressure = 0.634E+00 au = 0.187E+03 Mbar = 0.187E+05 GPa = 0.184E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.38926 0.00001 0.00000 ) ( 0.00001 2.38924 0.00000 ) ( 0.00000 0.00000 2.38924 ) =================================================== |S| = 0.41383E+01 pressure = 0.239E+01 au = 0.703E+03 Mbar = 0.703E+05 GPa = 0.694E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00738 0.00000 0.00000 ) ( 0.00000 0.00739 0.00000 ) ( 0.00000 0.00000 0.00739 ) =================================================== |S| = 0.12795E-01 pressure = 0.739E-02 au = 0.217E+01 Mbar = 0.217E+03 GPa = 0.214E+07 atm dE/da = 0.00738 dE/db = 0.00739 dE/dc = 0.00739 dE/dalpha = 0.00000 dE/dbeta = 0.00001 dE/dgamma = -0.00002 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00015 0.00000 0.00000 ) ( 0.00000 -0.00015 0.00000 ) ( 0.00000 0.00000 -0.00015 ) =================================================== |S| = 0.26602E-03 pressure = -.154E-03 au = -.452E-01 Mbar = -.452E+01 GPa = -.446E+05 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.718277E+00 main loop : 0.255408E+01 epilogue : 0.599601E-01 total : 0.333231E+01 cputime/step: 0.773963E-01 ( 33 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.281968E+00 0.854450E-02 dot products : 0.435336E+00 0.131920E-01 geodesic : 0.280847E+00 0.851052E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.307160E+00 0.930788E-02 local pseudopotentials : 0.445580E-02 0.135024E-03 non-local pseudopotentials : 0.223298E+00 0.676661E-02 hartree potentials : 0.409555E-02 0.124108E-03 ion-ion interaction : 0.142390E+00 0.431485E-02 structure factors : 0.388906E-02 0.117850E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118929E+00 0.360391E-02 queue fft : 0.877021E+00 0.265764E-01 queue fft (serial) : 0.494924E+00 0.149977E-01 queue fft (message passing): 0.363097E+00 0.110029E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:35 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -45.07710349 -2.6D-04 0.00739 0.00223 0.00289 0.00960 38.8 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:35 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.815256E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 329.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:36 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507687794E+02 -0.37731E-05 0.13038E-03 20 -0.4507688304E+02 -0.46748E-07 0.15649E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:38 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688304E+02 ( -0.56346E+01/ion) total orbital energy: 0.5016090862E+01 ( 0.31351E+00/electron) hartree energy : 0.4464862901E+01 ( 0.27905E+00/electron) exc-corr energy : -0.1419826604E+02 ( -0.88739E+00/electron) ion-ion energy : -0.4992417346E+02 ( -0.62405E+01/ion) K.S. kinetic energy : 0.3371879231E+02 ( 0.21074E+01/electron) K.S. V_l energy : -0.1818867304E+02 ( -0.11368E+01/electron) K.S. V_nl energy : -0.9494257042E+00 ( -0.59339E-01/electron) K.S. V_Hart energy : 0.8929725802E+01 ( 0.55811E+00/electron) K.S. V_xc energy : -0.1849432850E+02 ( -0.11559E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8512375290E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4534465E+00 ( 12.339eV) occ=1.000 0.4534461E+00 ( 12.339eV) occ=1.000 0.4534461E+00 ( 12.339eV) occ=1.000 0.2370401E+00 ( 6.450eV) occ=1.000 0.2370399E+00 ( 6.450eV) occ=1.000 0.2370397E+00 ( 6.450eV) occ=1.000 0.2370395E+00 ( 6.450eV) occ=1.000 0.2370394E+00 ( 6.450eV) occ=1.000 0.2370394E+00 ( 6.450eV) occ=1.000 0.4336538E-02 ( 0.118eV) occ=1.000 0.4336501E-02 ( 0.118eV) occ=1.000 0.4336296E-02 ( 0.118eV) occ=1.000 0.4336190E-02 ( 0.118eV) occ=1.000 0.4336061E-02 ( 0.118eV) occ=1.000 0.4335907E-02 ( 0.118eV) occ=1.000 -0.3005487E+00 ( -8.178eV) occ=1.000 Total BAND energy : -0.4507688304E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.812368E+00 main loop : 0.215556E+01 epilogue : 0.595951E-01 total : 0.302752E+01 cputime/step: 0.567252E-01 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.317706E+00 0.836069E-02 dot products : 0.469936E+00 0.123667E-01 geodesic : 0.332619E+00 0.875314E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.343879E+00 0.904943E-02 local pseudopotentials : 0.415087E-03 0.109233E-04 non-local pseudopotentials : 0.193925E+00 0.510329E-02 hartree potentials : 0.432777E-02 0.113889E-03 ion-ion interaction : 0.331810E-01 0.873183E-03 structure factors : 0.317430E-02 0.835343E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.131876E+00 0.347042E-02 queue fft : 0.100221E+01 0.263739E-01 queue fft (serial) : 0.564142E+00 0.148458E-01 queue fft (message passing): 0.416393E+00 0.109577E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:38 2010 <<< Line search: step= 1.00 grad=-6.6D-04 hess= 8.8D-04 energy= -45.076883 mode=bracket new step= 0.37 predicted energy= -45.077227 -------- 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 C 6.0000 1.83205096 1.83205713 1.83205396 2 C 6.0000 -0.00000088 -0.00000025 1.83205509 3 C 6.0000 0.00000262 1.83205476 -0.00000025 4 C 6.0000 1.83204923 0.00000262 -0.00000088 5 C 6.0000 2.74807644 2.74808569 2.74808093 6 C 6.0000 0.91602460 0.91602831 2.74808207 7 C 6.0000 0.91602810 2.74808333 0.91602672 8 C 6.0000 2.74807471 0.91603118 0.91602609 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.664 0.000 0.000 > a2=< 0.000 3.664 0.000 > a3=< 0.000 0.000 3.664 > a= 3.664 b= 3.664 c= 3.664 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 49.2 reciprocal lattice vectors in a.u. b1=< 0.907 0.000 0.000 > b2=< 0.000 0.907 0.000 > b3=< 0.000 0.000 0.907 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:38 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.924 0.000 0.000 > a2=< 0.000 6.924 0.000 > a3=< 0.000 0.000 6.924 > reciprocal: b1=< 0.907 0.000 0.000 > b2=< 0.000 0.907 0.000 > b3=< 0.000 0.000 0.907 > lattice: a= 6.924 b= 6.924 c= 6.924 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 332.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9315 waves 4658 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3287 waves 1644 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:38 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507730071E+02 -0.19997E-05 0.51902E-04 20 -0.4507730312E+02 -0.56053E-07 0.77279E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:41 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507730312E+02 ( -0.56347E+01/ion) total orbital energy: 0.4907755654E+01 ( 0.30673E+00/electron) hartree energy : 0.4482776543E+01 ( 0.28017E+00/electron) exc-corr energy : -0.1417328904E+02 ( -0.88583E+00/electron) ion-ion energy : -0.4979019146E+02 ( -0.62238E+01/ion) K.S. kinetic energy : 0.3361547342E+02 ( 0.21010E+01/electron) K.S. V_l energy : -0.1828012477E+02 ( -0.11425E+01/electron) K.S. V_nl energy : -0.9319478072E+00 ( -0.58247E-01/electron) K.S. V_Hart energy : 0.8965553087E+01 ( 0.56035E+00/electron) K.S. V_xc energy : -0.1846119827E+02 ( -0.11538E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8540030779E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4485106E+00 ( 12.205eV) occ=1.000 0.4485091E+00 ( 12.205eV) occ=1.000 0.4485090E+00 ( 12.205eV) occ=1.000 0.2337578E+00 ( 6.361eV) occ=1.000 0.2337571E+00 ( 6.361eV) occ=1.000 0.2337564E+00 ( 6.361eV) occ=1.000 0.2337559E+00 ( 6.361eV) occ=1.000 0.2337553E+00 ( 6.361eV) occ=1.000 0.2337552E+00 ( 6.361eV) occ=1.000 0.1264382E-02 ( 0.034eV) occ=1.000 0.1264267E-02 ( 0.034eV) occ=1.000 0.1263240E-02 ( 0.034eV) occ=1.000 0.1262944E-02 ( 0.034eV) occ=1.000 0.1262545E-02 ( 0.034eV) occ=1.000 0.1262060E-02 ( 0.034eV) occ=1.000 -0.3017681E+00 ( -8.212eV) occ=1.000 Total BAND energy : -0.4507730312E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.46208 3.46209 -3.46208 ) - fixed 2 C ( 0.00000 0.00000 3.46208 ) - fixed 3 C ( 0.00000 3.46208 0.00000 ) - fixed 4 C ( 3.46207 0.00000 0.00000 ) - fixed 5 C ( -1.73104 -1.73104 -1.73104 ) - fixed 6 C ( 1.73104 1.73104 -1.73104 ) - fixed 7 C ( 1.73103 -1.73104 1.73104 ) - fixed 8 C ( -1.73103 1.73104 1.73104 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.23655 0.00001 0.00000 ) ( 0.00001 -3.23654 0.00000 ) ( 0.00000 0.00000 -3.23653 ) =================================================== |S| = 0.56059E+01 pressure = -.324E+01 au = -.952E+03 Mbar = -.952E+05 GPa = -.940E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21580 0.00000 0.00000 ) ( 0.00000 -0.21580 0.00000 ) ( 0.00000 0.00000 -0.21580 ) =================================================== |S| = 0.37378E+00 pressure = -.216E+00 au = -.635E+02 Mbar = -.635E+04 GPa = -.627E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.22694 -0.00001 0.00000 ) ( -0.00001 0.22695 0.00000 ) ( 0.00000 0.00000 0.22695 ) =================================================== |S| = 0.39308E+00 pressure = 0.227E+00 au = 0.668E+02 Mbar = 0.668E+04 GPa = 0.659E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.19712 0.00000 0.00000 ) ( 0.00000 0.19712 0.00000 ) ( 0.00000 0.00000 0.19712 ) =================================================== |S| = 0.34142E+00 pressure = 0.197E+00 au = 0.580E+02 Mbar = 0.580E+04 GPa = 0.572E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.63592 0.00000 0.00000 ) ( 0.00000 0.63592 0.00000 ) ( 0.00000 0.00000 0.63592 ) =================================================== |S| = 0.11014E+01 pressure = 0.636E+00 au = 0.187E+03 Mbar = 0.187E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.63592 0.00000 0.00000 ) ( 0.00000 0.63592 0.00000 ) ( 0.00000 0.00000 0.63592 ) =================================================== |S| = 0.11014E+01 pressure = 0.636E+00 au = 0.187E+03 Mbar = 0.187E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.39694 0.00000 0.00000 ) ( 0.00000 2.39693 0.00000 ) ( 0.00000 0.00000 2.39693 ) =================================================== |S| = 0.41516E+01 pressure = 0.240E+01 au = 0.705E+03 Mbar = 0.705E+05 GPa = 0.696E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00457 0.00000 0.00000 ) ( 0.00000 0.00457 0.00000 ) ( 0.00000 0.00000 0.00457 ) =================================================== |S| = 0.79199E-02 pressure = 0.457E-02 au = 0.135E+01 Mbar = 0.135E+03 GPa = 0.133E+07 atm dE/da = 0.00457 dE/db = 0.00457 dE/dc = 0.00457 dE/dalpha = 0.00000 dE/dbeta = 0.00001 dE/dgamma = -0.00001 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00010 0.00000 0.00000 ) ( 0.00000 -0.00010 0.00000 ) ( 0.00000 0.00000 -0.00010 ) =================================================== |S| = 0.16519E-03 pressure = -.954E-04 au = -.281E-01 Mbar = -.281E+01 GPa = -.277E+05 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.586269E+00 main loop : 0.278686E+01 epilogue : 0.593870E-01 total : 0.343252E+01 cputime/step: 0.753206E-01 ( 37 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.315037E+00 0.851452E-02 dot products : 0.489008E+00 0.132164E-01 geodesic : 0.320770E+00 0.866947E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.343258E+00 0.927725E-02 local pseudopotentials : 0.463700E-02 0.125324E-03 non-local pseudopotentials : 0.244387E+00 0.660505E-02 hartree potentials : 0.414228E-02 0.111954E-03 ion-ion interaction : 0.145602E+00 0.393520E-02 structure factors : 0.417422E-02 0.112817E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.132263E+00 0.357468E-02 queue fft : 0.983187E+00 0.265726E-01 queue fft (serial) : 0.554629E+00 0.149900E-01 queue fft (message passing): 0.407357E+00 0.110097E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:41 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -45.07730312 -2.0D-04 0.00457 0.00138 0.00336 0.01113 45.3 ********************************************************** * * * 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 Fri Aug 27 10:37:41 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.804772E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 329.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:43 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688113E+02 -0.14062E-05 0.48506E-04 20 -0.4507688296E+02 -0.88777E-07 0.55359E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:44 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688296E+02 ( -0.56346E+01/ion) total orbital energy: 0.5013144833E+01 ( 0.31332E+00/electron) hartree energy : 0.4465318794E+01 ( 0.27908E+00/electron) exc-corr energy : -0.1419757893E+02 ( -0.88735E+00/electron) ion-ion energy : -0.4992054807E+02 ( -0.62401E+01/ion) K.S. kinetic energy : 0.3371593786E+02 ( 0.21072E+01/electron) K.S. V_l energy : -0.1819108240E+02 ( -0.11369E+01/electron) K.S. V_nl energy : -0.9489302276E+00 ( -0.59308E-01/electron) K.S. V_Hart energy : 0.8930637589E+01 ( 0.55816E+00/electron) K.S. V_xc energy : -0.1849341799E+02 ( -0.11558E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8513123125E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4533117E+00 ( 12.335eV) occ=1.000 0.4533114E+00 ( 12.335eV) occ=1.000 0.4533114E+00 ( 12.335eV) occ=1.000 0.2369505E+00 ( 6.448eV) occ=1.000 0.2369504E+00 ( 6.448eV) occ=1.000 0.2369502E+00 ( 6.448eV) occ=1.000 0.2369501E+00 ( 6.448eV) occ=1.000 0.2369501E+00 ( 6.448eV) occ=1.000 0.2369501E+00 ( 6.448eV) occ=1.000 0.4253320E-02 ( 0.116eV) occ=1.000 0.4253298E-02 ( 0.116eV) occ=1.000 0.4253171E-02 ( 0.116eV) occ=1.000 0.4253106E-02 ( 0.116eV) occ=1.000 0.4253027E-02 ( 0.116eV) occ=1.000 0.4252932E-02 ( 0.116eV) occ=1.000 -0.3005824E+00 ( -8.179eV) occ=1.000 Total BAND energy : -0.4507688296E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.118901E+01 main loop : 0.193581E+01 epilogue : 0.602689E-01 total : 0.318509E+01 cputime/step: 0.569357E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.286509E+00 0.842674E-02 dot products : 0.417783E+00 0.122877E-01 geodesic : 0.293459E+00 0.863115E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.309742E+00 0.911005E-02 local pseudopotentials : 0.427961E-03 0.125871E-04 non-local pseudopotentials : 0.174498E+00 0.513229E-02 hartree potentials : 0.391650E-02 0.115191E-03 ion-ion interaction : 0.331879E-01 0.976114E-03 structure factors : 0.290513E-02 0.854450E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118851E+00 0.349562E-02 queue fft : 0.899016E+00 0.264416E-01 queue fft (serial) : 0.506192E+00 0.148880E-01 queue fft (message passing): 0.373209E+00 0.109767E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:45 2010 <<< Line search: step= 1.00 grad=-2.5D-04 hess= 6.7D-04 energy= -45.076883 mode=bracket new step= 0.19 predicted energy= -45.077326 -------- 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 C 6.0000 1.83116340 1.83116860 1.83116590 2 C 6.0000 -0.00000075 -0.00000022 1.83116687 3 C 6.0000 0.00000223 1.83116659 -0.00000022 4 C 6.0000 1.83116192 0.00000223 -0.00000075 5 C 6.0000 2.74674510 2.74675290 2.74674885 6 C 6.0000 0.91558095 0.91558408 2.74674981 7 C 6.0000 0.91558393 2.74675089 0.91558273 8 C 6.0000 2.74674362 0.91558653 0.91558220 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.662 0.000 0.000 > a2=< 0.000 3.662 0.000 > a3=< 0.000 0.000 3.662 > a= 3.662 b= 3.662 c= 3.662 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 49.1 reciprocal lattice vectors in a.u. b1=< 0.908 0.000 0.000 > b2=< 0.000 0.908 0.000 > b3=< 0.000 0.000 0.908 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:45 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.921 0.000 0.000 > a2=< 0.000 6.921 0.000 > a3=< 0.000 0.000 6.921 > reciprocal: b1=< 0.908 0.000 0.000 > b2=< 0.000 0.908 0.000 > b3=< 0.000 0.000 0.908 > lattice: a= 6.921 b= 6.921 c= 6.921 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 331.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:45 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507679373E+02 -0.93401E-06 0.31538E-04 20 -0.4507679488E+02 -0.84520E-07 0.33647E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:47 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507679488E+02 ( -0.56346E+01/ion) total orbital energy: 0.4927584617E+01 ( 0.30797E+00/electron) hartree energy : 0.4479407830E+01 ( 0.27996E+00/electron) exc-corr energy : -0.1417771025E+02 ( -0.88611E+00/electron) ion-ion energy : -0.4981433393E+02 ( -0.62268E+01/ion) K.S. kinetic energy : 0.3363275080E+02 ( 0.21020E+01/electron) K.S. V_l energy : -0.1826280361E+02 ( -0.11414E+01/electron) K.S. V_nl energy : -0.9341057133E+00 ( -0.58382E-01/electron) K.S. V_Hart energy : 0.8958815660E+01 ( 0.55993E+00/electron) K.S. V_xc energy : -0.1846707251E+02 ( -0.11542E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8534885045E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4493949E+00 ( 12.229eV) occ=1.000 0.4493936E+00 ( 12.229eV) occ=1.000 0.4493936E+00 ( 12.229eV) occ=1.000 0.2343561E+00 ( 6.377eV) occ=1.000 0.2343554E+00 ( 6.377eV) occ=1.000 0.2343549E+00 ( 6.377eV) occ=1.000 0.2343544E+00 ( 6.377eV) occ=1.000 0.2343540E+00 ( 6.377eV) occ=1.000 0.2343538E+00 ( 6.377eV) occ=1.000 0.1839964E-02 ( 0.050eV) occ=1.000 0.1839867E-02 ( 0.050eV) occ=1.000 0.1839003E-02 ( 0.050eV) occ=1.000 0.1838751E-02 ( 0.050eV) occ=1.000 0.1838413E-02 ( 0.050eV) occ=1.000 0.1838002E-02 ( 0.050eV) occ=1.000 -0.3015524E+00 ( -8.206eV) occ=1.000 Total BAND energy : -0.4507679488E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.46040 3.46041 -3.46041 ) - fixed 2 C ( 0.00000 0.00000 3.46040 ) - fixed 3 C ( 0.00000 3.46040 0.00000 ) - fixed 4 C ( 3.46039 0.00000 0.00000 ) - fixed 5 C ( -1.73020 -1.73020 -1.73020 ) - fixed 6 C ( 1.73020 1.73020 -1.73020 ) - fixed 7 C ( 1.73019 -1.73020 1.73020 ) - fixed 8 C ( -1.73020 1.73020 1.73020 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.23978 0.00001 0.00000 ) ( 0.00001 -3.23977 0.00000 ) ( 0.00000 0.00000 -3.23977 ) =================================================== |S| = 0.56115E+01 pressure = -.324E+01 au = -.953E+03 Mbar = -.953E+05 GPa = -.941E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21575 0.00000 0.00000 ) ( 0.00000 -0.21575 0.00000 ) ( 0.00000 0.00000 -0.21575 ) =================================================== |S| = 0.37368E+00 pressure = -.216E+00 au = -.635E+02 Mbar = -.635E+04 GPa = -.626E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.22595 -0.00001 0.00000 ) ( -0.00001 0.22596 0.00000 ) ( 0.00000 0.00000 0.22596 ) =================================================== |S| = 0.39137E+00 pressure = 0.226E+00 au = 0.665E+02 Mbar = 0.665E+04 GPa = 0.656E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.19776 0.00000 0.00000 ) ( 0.00000 0.19776 0.00000 ) ( 0.00000 0.00000 0.19776 ) =================================================== |S| = 0.34254E+00 pressure = 0.198E+00 au = 0.582E+02 Mbar = 0.582E+04 GPa = 0.574E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.63643 0.00000 0.00000 ) ( 0.00000 0.63643 0.00000 ) ( 0.00000 0.00000 0.63643 ) =================================================== |S| = 0.11023E+01 pressure = 0.636E+00 au = 0.187E+03 Mbar = 0.187E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.63643 0.00000 0.00000 ) ( 0.00000 0.63643 0.00000 ) ( 0.00000 0.00000 0.63643 ) =================================================== |S| = 0.11023E+01 pressure = 0.636E+00 au = 0.187E+03 Mbar = 0.187E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.39927 0.00000 0.00000 ) ( 0.00000 2.39925 0.00000 ) ( 0.00000 0.00000 2.39925 ) =================================================== |S| = 0.41556E+01 pressure = 0.240E+01 au = 0.706E+03 Mbar = 0.706E+05 GPa = 0.697E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00388 0.00000 0.00000 ) ( 0.00000 0.00389 0.00000 ) ( 0.00000 0.00000 0.00389 ) =================================================== |S| = 0.67337E-02 pressure = 0.389E-02 au = 0.114E+01 Mbar = 0.114E+03 GPa = 0.113E+07 atm dE/da = 0.00388 dE/db = 0.00389 dE/dc = 0.00389 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00001 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00008 0.00000 0.00000 ) ( 0.00000 -0.00008 0.00000 ) ( 0.00000 0.00000 -0.00008 ) =================================================== |S| = 0.14058E-03 pressure = -.812E-04 au = -.239E-01 Mbar = -.239E+01 GPa = -.236E+05 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.554178E+00 main loop : 0.249903E+01 epilogue : 0.602701E-01 total : 0.311348E+01 cputime/step: 0.780946E-01 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.273664E+00 0.855200E-02 dot products : 0.426670E+00 0.133334E-01 geodesic : 0.273772E+00 0.855538E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.299138E+00 0.934806E-02 local pseudopotentials : 0.452113E-02 0.141285E-03 non-local pseudopotentials : 0.217162E+00 0.678632E-02 hartree potentials : 0.361991E-02 0.113122E-03 ion-ion interaction : 0.143229E+00 0.447591E-02 structure factors : 0.382470E-02 0.119522E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.116127E+00 0.362896E-02 queue fft : 0.845906E+00 0.264346E-01 queue fft (serial) : 0.475553E+00 0.148610E-01 queue fft (message passing): 0.351838E+00 0.109949E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:48 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -45.07679488 5.1D-04 0.00389 0.00117 0.00101 0.00336 51.6 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 Fri Aug 27 10:37:48 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.911 0.000 0.000 > a2=< 0.000 6.911 0.000 > a3=< 0.000 0.000 6.911 > reciprocal: b1=< 0.909 0.000 0.000 > b2=< 0.000 0.909 0.000 > b3=< 0.000 0.000 0.909 > lattice: a= 6.911 b= 6.911 c= 6.911 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 330.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:48 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507687051E+02 -0.38641E-06 0.13275E-04 20 -0.4507687096E+02 -0.82069E-07 0.11169E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:50 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507687096E+02 ( -0.56346E+01/ion) total orbital energy: 0.4982835285E+01 ( 0.31143E+00/electron) hartree energy : 0.4470269543E+01 ( 0.27939E+00/electron) exc-corr energy : -0.1419053961E+02 ( -0.88691E+00/electron) ion-ion energy : -0.4988298174E+02 ( -0.62354E+01/ion) K.S. kinetic energy : 0.3368631620E+02 ( 0.21054E+01/electron) K.S. V_l energy : -0.1821636928E+02 ( -0.11385E+01/electron) K.S. V_nl energy : -0.9435660677E+00 ( -0.58973E-01/electron) K.S. V_Hart energy : 0.8940539086E+01 ( 0.55878E+00/electron) K.S. V_xc energy : -0.1848408465E+02 ( -0.11553E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8520813242E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4519242E+00 ( 12.298eV) occ=1.000 0.4519236E+00 ( 12.298eV) occ=1.000 0.4519235E+00 ( 12.298eV) occ=1.000 0.2360314E+00 ( 6.423eV) occ=1.000 0.2360311E+00 ( 6.423eV) occ=1.000 0.2360308E+00 ( 6.423eV) occ=1.000 0.2360305E+00 ( 6.423eV) occ=1.000 0.2360303E+00 ( 6.423eV) occ=1.000 0.2360302E+00 ( 6.423eV) occ=1.000 0.3398566E-02 ( 0.092eV) occ=1.000 0.3398514E-02 ( 0.092eV) occ=1.000 0.3398087E-02 ( 0.092eV) occ=1.000 0.3397950E-02 ( 0.092eV) occ=1.000 0.3397769E-02 ( 0.092eV) occ=1.000 0.3397551E-02 ( 0.092eV) occ=1.000 -0.3009264E+00 ( -8.189eV) occ=1.000 Total BAND energy : -0.4507687096E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.771989E+00 main loop : 0.174748E+01 epilogue : 0.598471E-01 total : 0.257931E+01 cputime/step: 0.582492E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.254353E+00 0.847845E-02 dot products : 0.396447E+00 0.132149E-01 geodesic : 0.280001E+00 0.933336E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.274982E+00 0.916608E-02 local pseudopotentials : 0.407934E-03 0.135978E-04 non-local pseudopotentials : 0.155567E+00 0.518556E-02 hartree potentials : 0.331974E-02 0.110658E-03 ion-ion interaction : 0.335591E-01 0.111864E-02 structure factors : 0.266957E-02 0.889858E-04 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.106389E+00 0.354629E-02 queue fft : 0.800803E+00 0.266934E-01 queue fft (serial) : 0.449975E+00 0.149992E-01 queue fft (message passing): 0.333387E+00 0.111129E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:50 2010 <<< Line search: step= 0.50 grad=-2.2D-04 hess= 1.4D-04 energy= -45.076871 mode=downhill new step= 0.79 predicted energy= -45.076883 -------- 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 C 6.0000 1.82716598 1.82716713 1.82716645 2 C 6.0000 -0.00000019 -0.00000005 1.82716669 3 C 6.0000 0.00000055 1.82716663 -0.00000005 4 C 6.0000 1.82716561 0.00000055 -0.00000019 5 C 6.0000 2.74074897 2.74075069 2.74074968 6 C 6.0000 0.91358280 0.91358351 2.74074991 7 C 6.0000 0.91358354 2.74075019 0.91358317 8 C 6.0000 2.74074860 0.91358412 0.91358304 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:50 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 329.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:51 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688291E+02 -0.15795E-06 0.45375E-05 20 -0.4507688300E+02 -0.84243E-07 0.19072E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:52 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688300E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015342475E+01 ( 0.31346E+00/electron) hartree energy : 0.4464874185E+01 ( 0.27905E+00/electron) exc-corr energy : -0.1419807010E+02 ( -0.88738E+00/electron) ion-ion energy : -0.4992335429E+02 ( -0.62404E+01/ion) K.S. kinetic energy : 0.3371800129E+02 ( 0.21074E+01/electron) K.S. V_l energy : -0.1818907261E+02 ( -0.11368E+01/electron) K.S. V_nl energy : -0.9492614596E+00 ( -0.59329E-01/electron) K.S. V_Hart energy : 0.8929748371E+01 ( 0.55811E+00/electron) K.S. V_xc energy : -0.1849407311E+02 ( -0.11559E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8512562345E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4534129E+00 ( 12.338eV) occ=1.000 0.4534126E+00 ( 12.338eV) occ=1.000 0.4534126E+00 ( 12.338eV) occ=1.000 0.2370173E+00 ( 6.450eV) occ=1.000 0.2370171E+00 ( 6.450eV) occ=1.000 0.2370170E+00 ( 6.450eV) occ=1.000 0.2370169E+00 ( 6.450eV) occ=1.000 0.2370168E+00 ( 6.450eV) occ=1.000 0.2370168E+00 ( 6.450eV) occ=1.000 0.4315201E-02 ( 0.117eV) occ=1.000 0.4315176E-02 ( 0.117eV) occ=1.000 0.4315006E-02 ( 0.117eV) occ=1.000 0.4314938E-02 ( 0.117eV) occ=1.000 0.4314852E-02 ( 0.117eV) occ=1.000 0.4314749E-02 ( 0.117eV) occ=1.000 -0.3005588E+00 ( -8.179eV) occ=1.000 Total BAND energy : -0.4507688300E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.45284 3.45285 -3.45284 ) - fixed 2 C ( 0.00000 0.00000 3.45284 ) - fixed 3 C ( 0.00000 3.45284 0.00000 ) - fixed 4 C ( 3.45284 0.00000 0.00000 ) - fixed 5 C ( -1.72642 -1.72642 -1.72642 ) - fixed 6 C ( 1.72642 1.72642 -1.72642 ) - fixed 7 C ( 1.72642 -1.72642 1.72642 ) - fixed 8 C ( -1.72642 1.72642 1.72642 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.25510 0.00000 0.00000 ) ( 0.00000 -3.25509 0.00000 ) ( 0.00000 0.00000 -3.25509 ) =================================================== |S| = 0.56380E+01 pressure = -.326E+01 au = -.958E+03 Mbar = -.958E+05 GPa = -.945E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21552 0.00000 0.00000 ) ( 0.00000 -0.21552 0.00000 ) ( 0.00000 0.00000 -0.21552 ) =================================================== |S| = 0.37329E+00 pressure = -.216E+00 au = -.634E+02 Mbar = -.634E+04 GPa = -.626E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.22141 0.00000 0.00000 ) ( 0.00000 0.22142 0.00000 ) ( 0.00000 0.00000 0.22142 ) =================================================== |S| = 0.38350E+00 pressure = 0.221E+00 au = 0.651E+02 Mbar = 0.651E+04 GPa = 0.643E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.20067 0.00000 0.00000 ) ( 0.00000 0.20067 0.00000 ) ( 0.00000 0.00000 0.20067 ) =================================================== |S| = 0.34757E+00 pressure = 0.201E+00 au = 0.590E+02 Mbar = 0.590E+04 GPa = 0.583E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.63875 0.00000 0.00000 ) ( 0.00000 0.63875 0.00000 ) ( 0.00000 0.00000 0.63875 ) =================================================== |S| = 0.11063E+01 pressure = 0.639E+00 au = 0.188E+03 Mbar = 0.188E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.63875 0.00000 0.00000 ) ( 0.00000 0.63875 0.00000 ) ( 0.00000 0.00000 0.63875 ) =================================================== |S| = 0.11063E+01 pressure = 0.639E+00 au = 0.188E+03 Mbar = 0.188E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.40977 0.00000 0.00000 ) ( 0.00000 2.40977 0.00000 ) ( 0.00000 0.00000 2.40977 ) =================================================== |S| = 0.41738E+01 pressure = 0.241E+01 au = 0.709E+03 Mbar = 0.709E+05 GPa = 0.700E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 0.00000 0.00000 ) ( 0.00000 -0.00001 0.00000 ) ( 0.00000 0.00000 -0.00001 ) =================================================== |S| = 0.19402E-04 pressure = -.112E-04 au = -.329E-02 Mbar = -.329E+00 GPa = -.325E+04 atm dE/da = -0.00001 dE/db = -0.00001 dE/dc = -0.00001 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.40685E-06 pressure = 0.234E-06 au = 0.690E-04 Mbar = 0.690E-02 GPa = 0.681E+02 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.551445E+00 main loop : 0.216905E+01 epilogue : 0.591190E-01 total : 0.277961E+01 cputime/step: 0.834249E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.225830E+00 0.868577E-02 dot products : 0.348191E+00 0.133920E-01 geodesic : 0.216327E+00 0.832028E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.246490E+00 0.948037E-02 local pseudopotentials : 0.468302E-02 0.180116E-03 non-local pseudopotentials : 0.187764E+00 0.722171E-02 hartree potentials : 0.301433E-02 0.115936E-03 ion-ion interaction : 0.143441E+00 0.551697E-02 structure factors : 0.350522E-02 0.134816E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.961780E-01 0.369915E-02 queue fft : 0.692175E+00 0.266221E-01 queue fft (serial) : 0.389026E+00 0.149625E-01 queue fft (message passing): 0.288190E+00 0.110842E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:53 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -45.07688300 -8.8D-05 0.00001 0.00000 0.00456 0.01512 57.0 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 Fri Aug 27 10:37:53 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 329.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:54 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688303E+02 -0.31460E-07 0.97315E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:54 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688303E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015046400E+01 ( 0.31344E+00/electron) hartree energy : 0.4464867901E+01 ( 0.27905E+00/electron) exc-corr energy : -0.1419799588E+02 ( -0.88737E+00/electron) ion-ion energy : -0.4992304106E+02 ( -0.62404E+01/ion) K.S. kinetic energy : 0.3371766538E+02 ( 0.21074E+01/electron) K.S. V_l energy : -0.1818911585E+02 ( -0.11368E+01/electron) K.S. V_nl energy : -0.9492635182E+00 ( -0.59329E-01/electron) K.S. V_Hart energy : 0.8929735802E+01 ( 0.55811E+00/electron) K.S. V_xc energy : -0.1849397542E+02 ( -0.11559E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8512635337E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4533995E+00 ( 12.338eV) occ=1.000 0.4533994E+00 ( 12.338eV) occ=1.000 0.4533994E+00 ( 12.338eV) occ=1.000 0.2370081E+00 ( 6.449eV) occ=1.000 0.2370080E+00 ( 6.449eV) occ=1.000 0.2370079E+00 ( 6.449eV) occ=1.000 0.2370079E+00 ( 6.449eV) occ=1.000 0.2370079E+00 ( 6.449eV) occ=1.000 0.2370079E+00 ( 6.449eV) occ=1.000 0.4306717E-02 ( 0.117eV) occ=1.000 0.4306711E-02 ( 0.117eV) occ=1.000 0.4306616E-02 ( 0.117eV) occ=1.000 0.4306604E-02 ( 0.117eV) occ=1.000 0.4306585E-02 ( 0.117eV) occ=1.000 0.4306559E-02 ( 0.117eV) occ=1.000 -0.3005626E+00 ( -8.179eV) occ=1.000 Total BAND energy : -0.4507688303E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.790990E+00 main loop : 0.231463E+00 epilogue : 0.594990E-01 total : 0.108195E+01 cputime/step: 0.578657E-01 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.347831E-01 0.869578E-02 dot products : 0.335662E-01 0.839156E-02 geodesic : 0.145285E-01 0.363213E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.368011E-01 0.920027E-02 local pseudopotentials : 0.414133E-03 0.103533E-03 non-local pseudopotentials : 0.244510E-01 0.611275E-02 hartree potentials : 0.536203E-03 0.134051E-03 ion-ion interaction : 0.167520E-01 0.418800E-02 structure factors : 0.649691E-03 0.162423E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.170639E-01 0.426596E-02 queue fft : 0.106690E+00 0.266726E-01 queue fft (serial) : 0.601844E-01 0.150461E-01 queue fft (message passing): 0.442057E-01 0.110514E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:54 2010 <<< Line search: step= 1.00 grad=-1.5D-09 hess=-2.9D-08 energy= -45.076883 mode=accept new step= 1.00 predicted energy= -45.076883 -------- 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 C 6.0000 1.82717767 1.82717815 1.82717781 2 C 6.0000 -0.00000009 -0.00000003 1.82717793 3 C 6.0000 0.00000027 1.82717790 -0.00000003 4 C 6.0000 1.82717749 0.00000027 -0.00000009 5 C 6.0000 2.74076651 2.74076722 2.74076671 6 C 6.0000 0.91358875 0.91358905 2.74076683 7 C 6.0000 0.91358911 2.74076698 0.91358888 8 C 6.0000 2.74076633 0.91358935 0.91358881 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:54 2010 <<< ================ input data ======================== input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 329.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 1 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:54 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688304E+02 -0.14383E-07 0.33982E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:37:55 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688304E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015062433E+01 ( 0.31344E+00/electron) hartree energy : 0.4464885630E+01 ( 0.27906E+00/electron) exc-corr energy : -0.1419800219E+02 ( -0.88738E+00/electron) ion-ion energy : -0.4992304106E+02 ( -0.62404E+01/ion) K.S. kinetic energy : 0.3371769879E+02 ( 0.21074E+01/electron) K.S. V_l energy : -0.1818915821E+02 ( -0.11368E+01/electron) K.S. V_nl energy : -0.9492660047E+00 ( -0.59329E-01/electron) K.S. V_Hart energy : 0.8929771260E+01 ( 0.55811E+00/electron) K.S. V_xc energy : -0.1849398341E+02 ( -0.11559E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8512632056E+00 Brillouin zone point: 1 weight= 1.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.4534002E+00 ( 12.338eV) occ=1.000 0.4534000E+00 ( 12.338eV) occ=1.000 0.4534000E+00 ( 12.338eV) occ=1.000 0.2370086E+00 ( 6.449eV) occ=1.000 0.2370085E+00 ( 6.449eV) occ=1.000 0.2370084E+00 ( 6.449eV) occ=1.000 0.2370084E+00 ( 6.449eV) occ=1.000 0.2370084E+00 ( 6.449eV) occ=1.000 0.2370084E+00 ( 6.449eV) occ=1.000 0.4307176E-02 ( 0.117eV) occ=1.000 0.4307169E-02 ( 0.117eV) occ=1.000 0.4307079E-02 ( 0.117eV) occ=1.000 0.4307065E-02 ( 0.117eV) occ=1.000 0.4307043E-02 ( 0.117eV) occ=1.000 0.4307014E-02 ( 0.117eV) occ=1.000 -0.3005622E+00 ( -8.179eV) occ=1.000 Total BAND energy : -0.4507688304E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.45287 3.45287 -3.45287 ) - fixed 2 C ( 0.00000 0.00000 3.45287 ) - fixed 3 C ( 0.00000 3.45287 0.00000 ) - fixed 4 C ( 3.45286 0.00000 0.00000 ) - fixed 5 C ( -1.72643 -1.72643 -1.72643 ) - fixed 6 C ( 1.72643 1.72643 -1.72643 ) - fixed 7 C ( 1.72643 -1.72643 1.72643 ) - fixed 8 C ( -1.72643 1.72643 1.72643 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.25505 0.00000 0.00000 ) ( 0.00000 -3.25505 0.00000 ) ( 0.00000 0.00000 -3.25505 ) =================================================== |S| = 0.56379E+01 pressure = -.326E+01 au = -.958E+03 Mbar = -.958E+05 GPa = -.945E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.21552 0.00000 0.00000 ) ( 0.00000 -0.21552 0.00000 ) ( 0.00000 0.00000 -0.21552 ) =================================================== |S| = 0.37328E+00 pressure = -.216E+00 au = -.634E+02 Mbar = -.634E+04 GPa = -.626E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.22143 0.00000 0.00000 ) ( 0.00000 0.22143 0.00000 ) ( 0.00000 0.00000 0.22143 ) =================================================== |S| = 0.38352E+00 pressure = 0.221E+00 au = 0.651E+02 Mbar = 0.651E+04 GPa = 0.643E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.20067 0.00000 0.00000 ) ( 0.00000 0.20067 0.00000 ) ( 0.00000 0.00000 0.20067 ) =================================================== |S| = 0.34757E+00 pressure = 0.201E+00 au = 0.590E+02 Mbar = 0.590E+04 GPa = 0.583E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.63874 0.00000 0.00000 ) ( 0.00000 0.63874 0.00000 ) ( 0.00000 0.00000 0.63874 ) =================================================== |S| = 0.11063E+01 pressure = 0.639E+00 au = 0.188E+03 Mbar = 0.188E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.63874 0.00000 0.00000 ) ( 0.00000 0.63874 0.00000 ) ( 0.00000 0.00000 0.63874 ) =================================================== |S| = 0.11063E+01 pressure = 0.639E+00 au = 0.188E+03 Mbar = 0.188E+05 GPa = 0.185E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.40974 0.00000 0.00000 ) ( 0.00000 2.40974 0.00000 ) ( 0.00000 0.00000 2.40974 ) =================================================== |S| = 0.41738E+01 pressure = 0.241E+01 au = 0.709E+03 Mbar = 0.709E+05 GPa = 0.700E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00002 0.00000 0.00000 ) ( 0.00000 0.00001 0.00000 ) ( 0.00000 0.00000 0.00001 ) =================================================== |S| = 0.25467E-04 pressure = 0.147E-04 au = 0.432E-02 Mbar = 0.432E+00 GPa = 0.427E+04 atm dE/da = 0.00002 dE/db = 0.00001 dE/dc = 0.00001 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.53403E-06 pressure = -.308E-06 au = -.906E-04 Mbar = -.906E-02 GPa = -.894E+02 atm Writing Crystallographic Information File:./perm/diamond111.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.229719E+00 main loop : 0.909297E+00 epilogue : 0.598121E-01 total : 0.119883E+01 cputime/step: 0.227324E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.400562E-01 0.100141E-01 dot products : 0.732405E-01 0.183101E-01 geodesic : 0.146770E-01 0.366926E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.454421E-01 0.113605E-01 local pseudopotentials : 0.467086E-02 0.116771E-02 non-local pseudopotentials : 0.761278E-01 0.190319E-01 hartree potentials : 0.621079E-03 0.155270E-03 ion-ion interaction : 0.127026E+00 0.317565E-01 structure factors : 0.171636E-02 0.429089E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.206613E-01 0.516533E-02 queue fft : 0.106729E+00 0.266823E-01 queue fft (serial) : 0.599681E-01 0.149920E-01 queue fft (message passing): 0.444110E-01 0.111027E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:37:55 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -45.07688304 -4.5D-08 0.00002 0.00000 0.00001 0.00004 59.3 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -45.07688304 -4.5D-08 0.00002 0.00000 0.00001 0.00004 59.3 ok ok 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 C 6.0000 1.82717767 1.82717815 1.82717781 2 C 6.0000 -0.00000009 -0.00000003 1.82717793 3 C 6.0000 0.00000027 1.82717790 -0.00000003 4 C 6.0000 1.82717749 0.00000027 -0.00000009 5 C 6.0000 2.74076651 2.74076722 2.74076671 6 C 6.0000 0.91358875 0.91358905 2.74076683 7 C 6.0000 0.91358911 2.74076698 0.91358888 8 C 6.0000 2.74076633 0.91358935 0.91358881 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.99027 | 1.58238 6 C | 1 C | 2.99027 | 1.58238 6 C | 2 C | 2.99027 | 1.58238 7 C | 1 C | 2.99027 | 1.58238 7 C | 3 C | 2.99027 | 1.58238 8 C | 1 C | 2.99027 | 1.58238 8 C | 4 C | 2.99027 | 1.58238 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.47 5 C | 1 C | 7 C | 109.47 5 C | 1 C | 8 C | 109.47 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.47 7 C | 1 C | 8 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Task times cpu: 53.1s wall: 59.2s NWChem Input Module ------------------- Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization 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) = 40 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 STRESS !!!!!!!!!!!!!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 9 10 11 12 13 14 15 16 9 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 17 18 19 20 21 22 23 24 17 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23.8446 25 26 27 28 29 30 31 32 25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 33 33 0.5000 -------- 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 C 6.0000 1.82717767 1.82717815 1.82717781 2 C 6.0000 -0.00000009 -0.00000003 1.82717793 3 C 6.0000 0.00000027 1.82717790 -0.00000003 4 C 6.0000 1.82717749 0.00000027 -0.00000009 5 C 6.0000 2.74076651 2.74076722 2.74076671 6 C 6.0000 0.91358875 0.91358905 2.74076683 7 C 6.0000 0.91358911 2.74076698 0.91358888 8 C 6.0000 2.74076633 0.91358935 0.91358881 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:37:56 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 1 not equal 4 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.498589E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.498589E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.498589E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.498589E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 329.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.227 0.227 0.227> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.227 0.227 0.227> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.227 -0.227 0.227> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.227 0.227 -0.227> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 9171 waves 4586 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 3239 waves 1620 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:37:57 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4553569977E+02 -0.25132E-01 0.50532E-02 - 10 steepest descent iterations performed 20 -0.4559411705E+02 -0.64686E-03 0.52018E-04 30 -0.4559550765E+02 -0.15557E-04 0.63400E-05 40 -0.4559553364E+02 -0.15227E-06 0.33164E-07 50 -0.4559553373E+02 -0.94674E-07 0.42428E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:38:20 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4559553373E+02 ( -0.56994E+01/ion) total orbital energy: 0.4113898460E+01 ( 0.25712E+00/electron) hartree energy : 0.4041248768E+01 ( 0.25258E+00/electron) exc-corr energy : -0.1402797480E+02 ( -0.87675E+00/electron) ion-ion energy : -0.4992304106E+02 ( -0.62404E+01/ion) K.S. kinetic energy : 0.3178356767E+02 ( 0.19865E+01/electron) K.S. V_l energy : -0.1719784062E+02 ( -0.10749E+01/electron) K.S. V_nl energy : -0.2714936889E+00 ( -0.16968E-01/electron) K.S. V_Hart energy : 0.8082497535E+01 ( 0.50516E+00/electron) K.S. V_xc energy : -0.1828283243E+02 ( -0.11427E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8705652398E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.227 0.227 0.227> orbital energies: 0.3798010E+00 ( 10.335eV) occ=1.000 0.3798009E+00 ( 10.335eV) occ=1.000 0.2736069E+00 ( 7.445eV) occ=1.000 0.2736068E+00 ( 7.445eV) occ=1.000 0.2736067E+00 ( 7.445eV) occ=1.000 0.2118933E+00 ( 5.766eV) occ=1.000 0.2079116E+00 ( 5.658eV) occ=1.000 0.2079116E+00 ( 5.658eV) occ=1.000 0.2079115E+00 ( 5.658eV) occ=1.000 0.6526478E-01 ( 1.776eV) occ=1.000 0.6526475E-01 ( 1.776eV) occ=1.000 0.6526475E-01 ( 1.776eV) occ=1.000 -0.1014586E+00 ( -2.761eV) occ=1.000 -0.1014587E+00 ( -2.761eV) occ=1.000 -0.1014588E+00 ( -2.761eV) occ=1.000 -0.2505193E+00 ( -6.817eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.227 0.227 0.227> orbital energies: 0.3798010E+00 ( 10.335eV) occ=1.000 0.3798009E+00 ( 10.335eV) occ=1.000 0.2736069E+00 ( 7.445eV) occ=1.000 0.2736067E+00 ( 7.445eV) occ=1.000 0.2736067E+00 ( 7.445eV) occ=1.000 0.2118933E+00 ( 5.766eV) occ=1.000 0.2079116E+00 ( 5.658eV) occ=1.000 0.2079116E+00 ( 5.658eV) occ=1.000 0.2079115E+00 ( 5.658eV) occ=1.000 0.6526484E-01 ( 1.776eV) occ=1.000 0.6526480E-01 ( 1.776eV) occ=1.000 0.6526478E-01 ( 1.776eV) occ=1.000 -0.1014587E+00 ( -2.761eV) occ=1.000 -0.1014587E+00 ( -2.761eV) occ=1.000 -0.1014588E+00 ( -2.761eV) occ=1.000 -0.2505192E+00 ( -6.817eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.227 -0.227 0.227> orbital energies: 0.3798010E+00 ( 10.335eV) occ=1.000 0.3798009E+00 ( 10.335eV) occ=1.000 0.2736068E+00 ( 7.445eV) occ=1.000 0.2736067E+00 ( 7.445eV) occ=1.000 0.2736067E+00 ( 7.445eV) occ=1.000 0.2118934E+00 ( 5.766eV) occ=1.000 0.2079116E+00 ( 5.658eV) occ=1.000 0.2079115E+00 ( 5.658eV) occ=1.000 0.2079115E+00 ( 5.658eV) occ=1.000 0.6526485E-01 ( 1.776eV) occ=1.000 0.6526483E-01 ( 1.776eV) occ=1.000 0.6526479E-01 ( 1.776eV) occ=1.000 -0.1014587E+00 ( -2.761eV) occ=1.000 -0.1014587E+00 ( -2.761eV) occ=1.000 -0.1014588E+00 ( -2.761eV) occ=1.000 -0.2505192E+00 ( -6.817eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.227 0.227 -0.227> orbital energies: 0.3798011E+00 ( 10.335eV) occ=1.000 0.3798009E+00 ( 10.335eV) occ=1.000 0.2736069E+00 ( 7.445eV) occ=1.000 0.2736068E+00 ( 7.445eV) occ=1.000 0.2736067E+00 ( 7.445eV) occ=1.000 0.2118932E+00 ( 5.766eV) occ=1.000 0.2079117E+00 ( 5.658eV) occ=1.000 0.2079116E+00 ( 5.658eV) occ=1.000 0.2079116E+00 ( 5.658eV) occ=1.000 0.6526474E-01 ( 1.776eV) occ=1.000 0.6526472E-01 ( 1.776eV) occ=1.000 0.6526472E-01 ( 1.776eV) occ=1.000 -0.1014586E+00 ( -2.761eV) occ=1.000 -0.1014587E+00 ( -2.761eV) occ=1.000 -0.1014587E+00 ( -2.761eV) occ=1.000 -0.2505193E+00 ( -6.817eV) occ=1.000 Total BAND energy : -0.4559553373E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.45287 3.45287 -3.45287 ) - fixed 2 C ( 0.00000 0.00000 3.45287 ) - fixed 3 C ( 0.00000 3.45287 0.00000 ) - fixed 4 C ( 3.45286 0.00000 0.00000 ) - fixed 5 C ( -1.72643 -1.72643 -1.72643 ) - fixed 6 C ( 1.72643 1.72643 -1.72643 ) - fixed 7 C ( 1.72643 -1.72643 1.72643 ) - fixed 8 C ( -1.72643 1.72643 1.72643 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.06833 0.00000 0.00000 ) ( 0.00000 -3.06833 0.00000 ) ( 0.00000 0.00000 -3.06833 ) =================================================== |S| = 0.53145E+01 pressure = -.307E+01 au = -.903E+03 Mbar = -.903E+05 GPa = -.891E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19507 0.00000 0.00000 ) ( 0.00000 -0.19507 0.00000 ) ( 0.00000 0.00000 -0.19507 ) =================================================== |S| = 0.33787E+00 pressure = -.195E+00 au = -.574E+02 Mbar = -.574E+04 GPa = -.566E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.19368 0.00000 0.00000 ) ( 0.00000 0.19368 0.00000 ) ( 0.00000 0.00000 0.19368 ) =================================================== |S| = 0.33547E+00 pressure = 0.194E+00 au = 0.570E+02 Mbar = 0.570E+04 GPa = 0.562E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.09079 0.00000 0.00000 ) ( 0.00000 0.09079 0.00000 ) ( 0.00000 0.00000 0.09079 ) =================================================== |S| = 0.15725E+00 pressure = 0.908E-01 au = 0.267E+02 Mbar = 0.267E+04 GPa = 0.264E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.63017 0.00000 0.00000 ) ( 0.00000 0.63017 0.00000 ) ( 0.00000 0.00000 0.63017 ) =================================================== |S| = 0.10915E+01 pressure = 0.630E+00 au = 0.185E+03 Mbar = 0.185E+05 GPa = 0.183E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.63017 0.00000 0.00000 ) ( 0.00000 0.63017 0.00000 ) ( 0.00000 0.00000 0.63017 ) =================================================== |S| = 0.10915E+01 pressure = 0.630E+00 au = 0.185E+03 Mbar = 0.185E+05 GPa = 0.183E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.40974 0.00000 0.00000 ) ( 0.00000 2.40974 0.00000 ) ( 0.00000 0.00000 2.40974 ) =================================================== |S| = 0.41738E+01 pressure = 0.241E+01 au = 0.709E+03 Mbar = 0.709E+05 GPa = 0.700E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.06098 0.00000 0.00000 ) ( 0.00000 0.06098 0.00000 ) ( 0.00000 0.00000 0.06098 ) =================================================== |S| = 0.10562E+00 pressure = 0.610E-01 au = 0.179E+02 Mbar = 0.179E+04 GPa = 0.177E+08 atm dE/da = 0.06098 dE/db = 0.06098 dE/dc = 0.06098 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00128 0.00000 0.00000 ) ( 0.00000 -0.00128 0.00000 ) ( 0.00000 0.00000 -0.00128 ) =================================================== |S| = 0.22149E-02 pressure = -.128E-02 au = -.376E+00 Mbar = -.376E+02 GPa = -.371E+06 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.106678E+01 main loop : 0.255745E+02 epilogue : 0.247966E+00 total : 0.268892E+02 cputime/step: 0.245909E+00 ( 104 evalulations, 41 linesearches) Time spent doing total step FFTs : 0.100932E+01 0.970502E-02 dot products : 0.807408E+01 0.776354E-01 geodesic : 0.517960E+01 0.498038E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.108686E+01 0.104506E-01 local pseudopotentials : 0.521874E-02 0.501802E-04 non-local pseudopotentials : 0.257107E+01 0.247218E-01 hartree potentials : 0.127060E-01 0.122173E-03 ion-ion interaction : 0.218467E+00 0.210065E-02 structure factors : 0.361883E-01 0.347965E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.160157E+01 0.153997E-01 queue fft : 0.126032E+02 0.121184E+00 queue fft (serial) : 0.704997E+01 0.677882E-01 queue fft (message passing): 0.526005E+01 0.505774E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:38:23 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -45.59553373 0.0D+00 0.06098 0.01839 0.00000 0.00000 86.7 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 Fri Aug 27 10:38:23 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.444466E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.444466E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.444466E-04 ( 0.160000E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.444466E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.784 0.000 0.000 > a2=< 0.000 6.784 0.000 > a3=< 0.000 0.000 6.784 > reciprocal: b1=< 0.926 0.000 0.000 > b2=< 0.000 0.926 0.000 > b3=< 0.000 0.000 0.926 > lattice: a= 6.784 b= 6.784 c= 6.784 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 312.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.232 0.232 0.232> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.232 0.232 0.232> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.232 -0.232 0.232> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.232 0.232 -0.232> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8733 waves 4367 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3082 waves 1541 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 3082 waves 1541 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3082 waves 1541 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 3082 waves 1541 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:38:24 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4560955143E+02 -0.47512E-04 0.22227E-02 20 -0.4560962729E+02 -0.66892E-06 0.22852E-06 30 -0.4560962842E+02 -0.76165E-07 0.56994E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:38:36 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4560962842E+02 ( -0.57012E+01/ion) total orbital energy: 0.4829365441E+01 ( 0.30184E+00/electron) hartree energy : 0.3928621525E+01 ( 0.24554E+00/electron) exc-corr energy : -0.1419815890E+02 ( -0.88738E+00/electron) ion-ion energy : -0.5082059584E+02 ( -0.63526E+01/ion) K.S. kinetic energy : 0.3244328990E+02 ( 0.20277E+01/electron) K.S. V_l energy : -0.1659147087E+02 ( -0.10370E+01/electron) K.S. V_nl energy : -0.3713142399E+00 ( -0.23207E-01/electron) K.S. V_Hart energy : 0.7857243049E+01 ( 0.49108E+00/electron) K.S. V_xc energy : -0.1850838240E+02 ( -0.11568E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8511443982E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.232 0.232 0.232> orbital energies: 0.4102717E+00 ( 11.164eV) occ=1.000 0.4102717E+00 ( 11.164eV) occ=1.000 0.2984534E+00 ( 8.121eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2369704E+00 ( 6.448eV) occ=1.000 0.2317763E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.8582180E-01 ( 2.335eV) occ=1.000 0.8582178E-01 ( 2.335eV) occ=1.000 0.8582178E-01 ( 2.335eV) occ=1.000 -0.8380562E-01 ( -2.280eV) occ=1.000 -0.8380565E-01 ( -2.280eV) occ=1.000 -0.8380571E-01 ( -2.280eV) occ=1.000 -0.2395681E+00 ( -6.519eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.232 0.232 0.232> orbital energies: 0.4102717E+00 ( 11.164eV) occ=1.000 0.4102716E+00 ( 11.164eV) occ=1.000 0.2984534E+00 ( 8.121eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2369704E+00 ( 6.448eV) occ=1.000 0.2317763E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.8582184E-01 ( 2.335eV) occ=1.000 0.8582181E-01 ( 2.335eV) occ=1.000 0.8582180E-01 ( 2.335eV) occ=1.000 -0.8380565E-01 ( -2.280eV) occ=1.000 -0.8380566E-01 ( -2.280eV) occ=1.000 -0.8380571E-01 ( -2.280eV) occ=1.000 -0.2395681E+00 ( -6.519eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.232 -0.232 0.232> orbital energies: 0.4102717E+00 ( 11.164eV) occ=1.000 0.4102716E+00 ( 11.164eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2369704E+00 ( 6.448eV) occ=1.000 0.2317763E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.8582185E-01 ( 2.335eV) occ=1.000 0.8582183E-01 ( 2.335eV) occ=1.000 0.8582180E-01 ( 2.335eV) occ=1.000 -0.8380567E-01 ( -2.280eV) occ=1.000 -0.8380568E-01 ( -2.280eV) occ=1.000 -0.8380570E-01 ( -2.280eV) occ=1.000 -0.2395681E+00 ( -6.519eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.232 0.232 -0.232> orbital energies: 0.4102717E+00 ( 11.164eV) occ=1.000 0.4102717E+00 ( 11.164eV) occ=1.000 0.2984534E+00 ( 8.121eV) occ=1.000 0.2984534E+00 ( 8.121eV) occ=1.000 0.2984533E+00 ( 8.121eV) occ=1.000 0.2369703E+00 ( 6.448eV) occ=1.000 0.2317763E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.2317762E+00 ( 6.307eV) occ=1.000 0.8582178E-01 ( 2.335eV) occ=1.000 0.8582177E-01 ( 2.335eV) occ=1.000 0.8582176E-01 ( 2.335eV) occ=1.000 -0.8380560E-01 ( -2.280eV) occ=1.000 -0.8380565E-01 ( -2.280eV) occ=1.000 -0.8380569E-01 ( -2.280eV) occ=1.000 -0.2395681E+00 ( -6.519eV) occ=1.000 Total BAND energy : -0.4560962842E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.177346E+01 main loop : 0.118885E+02 epilogue : 0.227860E+00 total : 0.138898E+02 cputime/step: 0.212295E+00 ( 56 evalulations, 25 linesearches) Time spent doing total step FFTs : 0.523729E+00 0.935230E-02 dot products : 0.344531E+01 0.615234E-01 geodesic : 0.237462E+01 0.424039E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.568704E+00 0.101554E-01 local pseudopotentials : 0.395060E-03 0.705464E-05 non-local pseudopotentials : 0.118435E+01 0.211491E-01 hartree potentials : 0.771523E-02 0.137772E-03 ion-ion interaction : 0.518928E-01 0.926656E-03 structure factors : 0.176272E-01 0.314772E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.842632E+00 0.150470E-01 queue fft : 0.658461E+01 0.117582E+00 queue fft (serial) : 0.368735E+01 0.658455E-01 queue fft (message passing): 0.274488E+01 0.490157E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:38:37 2010 <<< Line search: step= 1.00 grad=-2.2D-02 hess= 8.2D-03 energy= -45.609628 mode=downhill new step= 1.36 predicted energy= -45.610679 -------- 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 C 6.0000 1.78336987 1.78337011 1.78337000 2 C 6.0000 -0.00000004 -0.00000001 1.78337005 3 C 6.0000 0.00000012 1.78337001 -0.00000001 4 C 6.0000 1.78336979 0.00000012 -0.00000004 5 C 6.0000 2.67505480 2.67505517 2.67505500 6 C 6.0000 0.89168489 0.89168505 2.67505505 7 C 6.0000 0.89168505 2.67505506 0.89168499 8 C 6.0000 2.67505472 0.89168518 0.89168496 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.567 0.000 0.000 > a2=< 0.000 3.567 0.000 > a3=< 0.000 0.000 3.567 > a= 3.567 b= 3.567 c= 3.567 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 45.4 reciprocal lattice vectors in a.u. b1=< 0.932 0.000 0.000 > b2=< 0.000 0.932 0.000 > b3=< 0.000 0.000 0.932 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:38:37 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.160695E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.160695E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.160695E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.160695E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.740 0.000 0.000 > a2=< 0.000 6.740 0.000 > a3=< 0.000 0.000 6.740 > reciprocal: b1=< 0.932 0.000 0.000 > b2=< 0.000 0.932 0.000 > b3=< 0.000 0.000 0.932 > lattice: a= 6.740 b= 6.740 c= 6.740 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 306.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.233 0.233 0.233> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.233 0.233 0.233> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.233 -0.233 0.233> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.233 0.233 -0.233> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8601 waves 4301 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3031 waves 1516 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 3031 waves 1516 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3031 waves 1516 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 3031 waves 1516 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:38:38 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561179609E+02 -0.57679E-05 0.28321E-03 20 -0.4561180561E+02 -0.84277E-07 0.26153E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:38:46 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561180561E+02 ( -0.57015E+01/ion) total orbital energy: 0.5095737554E+01 ( 0.31848E+00/electron) hartree energy : 0.3888815122E+01 ( 0.24305E+00/electron) exc-corr energy : -0.1426101122E+02 ( -0.89131E+00/electron) ion-ion energy : -0.5114938215E+02 ( -0.63937E+01/ion) K.S. kinetic energy : 0.3268988684E+02 ( 0.20431E+01/electron) K.S. V_l energy : -0.1637279838E+02 ( -0.10233E+01/electron) K.S. V_nl energy : -0.4073158279E+00 ( -0.25457E-01/electron) K.S. V_Hart energy : 0.7777630244E+01 ( 0.48610E+00/electron) K.S. V_xc energy : -0.1859166533E+02 ( -0.11620E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8441188378E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.233 0.233 0.233> orbital energies: 0.4217059E+00 ( 11.475eV) occ=1.000 0.4217058E+00 ( 11.475eV) occ=1.000 0.3076829E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.2462649E+00 ( 6.701eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.9343575E-01 ( 2.543eV) occ=1.000 0.9343573E-01 ( 2.543eV) occ=1.000 0.9343572E-01 ( 2.543eV) occ=1.000 -0.7724016E-01 ( -2.102eV) occ=1.000 -0.7724019E-01 ( -2.102eV) occ=1.000 -0.7724024E-01 ( -2.102eV) occ=1.000 -0.2354724E+00 ( -6.408eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.233 0.233 0.233> orbital energies: 0.4217059E+00 ( 11.475eV) occ=1.000 0.4217058E+00 ( 11.475eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.2462650E+00 ( 6.701eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406764E+00 ( 6.549eV) occ=1.000 0.9343578E-01 ( 2.543eV) occ=1.000 0.9343575E-01 ( 2.543eV) occ=1.000 0.9343574E-01 ( 2.543eV) occ=1.000 -0.7724019E-01 ( -2.102eV) occ=1.000 -0.7724020E-01 ( -2.102eV) occ=1.000 -0.7724024E-01 ( -2.102eV) occ=1.000 -0.2354724E+00 ( -6.408eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.233 -0.233 0.233> orbital energies: 0.4217059E+00 ( 11.475eV) occ=1.000 0.4217058E+00 ( 11.475eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.2462650E+00 ( 6.701eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406764E+00 ( 6.549eV) occ=1.000 0.9343578E-01 ( 2.543eV) occ=1.000 0.9343577E-01 ( 2.543eV) occ=1.000 0.9343574E-01 ( 2.543eV) occ=1.000 -0.7724021E-01 ( -2.102eV) occ=1.000 -0.7724021E-01 ( -2.102eV) occ=1.000 -0.7724023E-01 ( -2.102eV) occ=1.000 -0.2354724E+00 ( -6.408eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.233 0.233 -0.233> orbital energies: 0.4217059E+00 ( 11.475eV) occ=1.000 0.4217058E+00 ( 11.475eV) occ=1.000 0.3076829E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.3076828E+00 ( 8.373eV) occ=1.000 0.2462649E+00 ( 6.701eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.2406765E+00 ( 6.549eV) occ=1.000 0.9343573E-01 ( 2.543eV) occ=1.000 0.9343572E-01 ( 2.543eV) occ=1.000 0.9343571E-01 ( 2.543eV) occ=1.000 -0.7724015E-01 ( -2.102eV) occ=1.000 -0.7724019E-01 ( -2.102eV) occ=1.000 -0.7724022E-01 ( -2.102eV) occ=1.000 -0.2354724E+00 ( -6.408eV) occ=1.000 Total BAND energy : -0.4561180561E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.37008 3.37008 -3.37008 ) - fixed 2 C ( 0.00000 0.00000 3.37008 ) - fixed 3 C ( 0.00000 3.37008 0.00000 ) - fixed 4 C ( 3.37008 0.00000 0.00000 ) - fixed 5 C ( -1.68504 -1.68504 -1.68504 ) - fixed 6 C ( 1.68504 1.68504 -1.68504 ) - fixed 7 C ( 1.68504 -1.68504 1.68504 ) - fixed 8 C ( -1.68504 1.68504 1.68504 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.23334 0.00000 0.00000 ) ( 0.00000 -3.23334 0.00000 ) ( 0.00000 0.00000 -3.23334 ) =================================================== |S| = 0.56003E+01 pressure = -.323E+01 au = -.951E+03 Mbar = -.951E+05 GPa = -.939E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19232 0.00000 0.00000 ) ( 0.00000 -0.19232 0.00000 ) ( 0.00000 0.00000 -0.19232 ) =================================================== |S| = 0.33311E+00 pressure = -.192E+00 au = -.566E+02 Mbar = -.566E+04 GPa = -.558E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.14148 0.00000 0.00000 ) ( 0.00000 0.14148 0.00000 ) ( 0.00000 0.00000 0.14148 ) =================================================== |S| = 0.24505E+00 pressure = 0.141E+00 au = 0.416E+02 Mbar = 0.416E+04 GPa = 0.411E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11686 0.00000 0.00000 ) ( 0.00000 0.11686 0.00000 ) ( 0.00000 0.00000 0.11686 ) =================================================== |S| = 0.20241E+00 pressure = 0.117E+00 au = 0.344E+02 Mbar = 0.344E+04 GPa = 0.339E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.65650 0.00000 0.00000 ) ( 0.00000 0.65650 0.00000 ) ( 0.00000 0.00000 0.65650 ) =================================================== |S| = 0.11371E+01 pressure = 0.657E+00 au = 0.193E+03 Mbar = 0.193E+05 GPa = 0.191E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.65650 0.00000 0.00000 ) ( 0.00000 0.65650 0.00000 ) ( 0.00000 0.00000 0.65650 ) =================================================== |S| = 0.11371E+01 pressure = 0.657E+00 au = 0.193E+03 Mbar = 0.193E+05 GPa = 0.191E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.52958 0.00000 0.00000 ) ( 0.00000 2.52958 0.00000 ) ( 0.00000 0.00000 2.52958 ) =================================================== |S| = 0.43814E+01 pressure = 0.253E+01 au = 0.744E+03 Mbar = 0.744E+05 GPa = 0.734E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.01876 0.00000 0.00000 ) ( 0.00000 0.01876 0.00000 ) ( 0.00000 0.00000 0.01876 ) =================================================== |S| = 0.32491E-01 pressure = 0.188E-01 au = 0.552E+01 Mbar = 0.552E+03 GPa = 0.545E+07 atm dE/da = 0.01876 dE/db = 0.01876 dE/dc = 0.01876 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00041 0.00000 0.00000 ) ( 0.00000 -0.00041 0.00000 ) ( 0.00000 0.00000 -0.00041 ) =================================================== |S| = 0.71520E-03 pressure = -.413E-03 au = -.121E+00 Mbar = -.121E+02 GPa = -.120E+06 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.152576E+01 main loop : 0.991039E+01 epilogue : 0.227236E+00 total : 0.116634E+02 cputime/step: 0.225236E+00 ( 44 evalulations, 20 linesearches) Time spent doing total step FFTs : 0.385986E+00 0.877240E-02 dot products : 0.226915E+01 0.515715E-01 geodesic : 0.144519E+01 0.328453E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.413981E+00 0.940865E-02 local pseudopotentials : 0.450373E-02 0.102357E-03 non-local pseudopotentials : 0.103960E+01 0.236273E-01 hartree potentials : 0.545382E-02 0.123951E-03 ion-ion interaction : 0.143779E+00 0.326770E-02 structure factors : 0.138335E-01 0.314397E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.607506E+00 0.138069E-01 queue fft : 0.466284E+01 0.105974E+00 queue fft (serial) : 0.260744E+01 0.592600E-01 queue fft (message passing): 0.194989E+01 0.443158E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:38:48 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.61180561 -1.6D-02 0.01876 0.00566 0.04992 0.16557 112.2 ********************************************************** * * * 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 Fri Aug 27 10:38:48 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.239148E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.239148E-04 ( 0.160000E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.239148E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.239148E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.667 0.000 0.000 > a2=< 0.000 6.667 0.000 > a3=< 0.000 0.000 6.667 > reciprocal: b1=< 0.942 0.000 0.000 > b2=< 0.000 0.942 0.000 > b3=< 0.000 0.000 0.942 > lattice: a= 6.667 b= 6.667 c= 6.667 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 296.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.236 0.236 0.236> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.236 0.236 0.236> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.236 -0.236 0.236> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.236 0.236 -0.236> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8289 waves 4145 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:38:50 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561198974E+02 -0.15907E-04 0.81913E-03 20 -0.4561201615E+02 -0.22563E-06 0.66476E-07 30 -0.4561201640E+02 -0.99549E-07 0.64880E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:38:59 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561201640E+02 ( -0.57015E+01/ion) total orbital energy: 0.5557820560E+01 ( 0.34736E+00/electron) hartree energy : 0.3821952056E+01 ( 0.23887E+00/electron) exc-corr energy : -0.1436946677E+02 ( -0.89809E+00/electron) ion-ion energy : -0.5171375799E+02 ( -0.64642E+01/ion) K.S. kinetic energy : 0.3311903013E+02 ( 0.20699E+01/electron) K.S. V_l energy : -0.1600132651E+02 ( -0.10001E+01/electron) K.S. V_nl energy : -0.4684473282E+00 ( -0.29278E-01/electron) K.S. V_Hart energy : 0.7643904113E+01 ( 0.47774E+00/electron) K.S. V_xc energy : -0.1873533985E+02 ( -0.11710E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8321864941E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.236 0.236 0.236> orbital energies: 0.4413610E+00 ( 12.010eV) occ=1.000 0.4413610E+00 ( 12.010eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.2623728E+00 ( 7.140eV) occ=1.000 0.2562251E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 -0.6587730E-01 ( -1.793eV) occ=1.000 -0.6587731E-01 ( -1.793eV) occ=1.000 -0.6587732E-01 ( -1.793eV) occ=1.000 -0.2283356E+00 ( -6.213eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.236 0.236 0.236> orbital energies: 0.4413610E+00 ( 12.010eV) occ=1.000 0.4413610E+00 ( 12.010eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.2623728E+00 ( 7.140eV) occ=1.000 0.2562251E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.1065866E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 -0.6587730E-01 ( -1.793eV) occ=1.000 -0.6587731E-01 ( -1.793eV) occ=1.000 -0.6587731E-01 ( -1.793eV) occ=1.000 -0.2283356E+00 ( -6.213eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.236 -0.236 0.236> orbital energies: 0.4413610E+00 ( 12.010eV) occ=1.000 0.4413610E+00 ( 12.010eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.2623728E+00 ( 7.140eV) occ=1.000 0.2562251E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.1065866E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 -0.6587730E-01 ( -1.793eV) occ=1.000 -0.6587731E-01 ( -1.793eV) occ=1.000 -0.6587731E-01 ( -1.793eV) occ=1.000 -0.2283356E+00 ( -6.213eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.236 0.236 -0.236> orbital energies: 0.4413610E+00 ( 12.010eV) occ=1.000 0.4413610E+00 ( 12.010eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.3237827E+00 ( 8.811eV) occ=1.000 0.2623728E+00 ( 7.140eV) occ=1.000 0.2562251E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.2562250E+00 ( 6.972eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 0.1065865E+00 ( 2.900eV) occ=1.000 -0.6587729E-01 ( -1.793eV) occ=1.000 -0.6587731E-01 ( -1.793eV) occ=1.000 -0.6587731E-01 ( -1.793eV) occ=1.000 -0.2283356E+00 ( -6.213eV) occ=1.000 Total BAND energy : -0.4561201640E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.132902E+01 main loop : 0.928057E+01 epilogue : 0.228295E+00 total : 0.108379E+02 cputime/step: 0.185611E+00 ( 50 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.441845E+00 0.883690E-02 dot products : 0.239659E+01 0.479318E-01 geodesic : 0.162769E+01 0.325539E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.462368E+00 0.924736E-02 local pseudopotentials : 0.371933E-03 0.743866E-05 non-local pseudopotentials : 0.949801E+00 0.189960E-01 hartree potentials : 0.588346E-02 0.117669E-03 ion-ion interaction : 0.502999E-01 0.100600E-02 structure factors : 0.139065E-01 0.278130E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.674424E+00 0.134885E-01 queue fft : 0.530181E+01 0.106036E+00 queue fft (serial) : 0.295529E+01 0.591059E-01 queue fft (message passing): 0.222634E+01 0.445268E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:38:59 2010 <<< Line search: step= 1.00 grad=-4.1D-03 hess= 3.9D-03 energy= -45.612016 mode=downhill new step= 0.53 predicted energy= -45.612896 -------- 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 C 6.0000 1.77311640 1.77311656 1.77311651 2 C 6.0000 -0.00000002 -0.00000001 1.77311654 3 C 6.0000 0.00000006 1.77311650 -0.00000001 4 C 6.0000 1.77311636 0.00000006 -0.00000002 5 C 6.0000 2.65967460 2.65967484 2.65967476 6 C 6.0000 0.88655818 0.88655827 2.65967479 7 C 6.0000 0.88655827 2.65967478 0.88655825 8 C 6.0000 2.65967456 0.88655834 0.88655823 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.546 0.000 0.000 > a2=< 0.000 3.546 0.000 > a3=< 0.000 0.000 3.546 > a= 3.546 b= 3.546 c= 3.546 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.6 reciprocal lattice vectors in a.u. b1=< 0.938 0.000 0.000 > b2=< 0.000 0.938 0.000 > b3=< 0.000 0.000 0.938 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:38:59 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.701 0.000 0.000 > a2=< 0.000 6.701 0.000 > a3=< 0.000 0.000 6.701 > reciprocal: b1=< 0.938 0.000 0.000 > b2=< 0.000 0.938 0.000 > b3=< 0.000 0.000 0.938 > lattice: a= 6.701 b= 6.701 c= 6.701 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 301.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.234 0.234 0.234> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.234 0.234 0.234> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.234 -0.234 0.234> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.234 0.234 -0.234> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:39:01 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561207196E+02 -0.44141E-05 0.17920E-03 20 -0.4561207826E+02 -0.71073E-07 0.18929E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:39:09 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561207826E+02 ( -0.57015E+01/ion) total orbital energy: 0.5337199713E+01 ( 0.33357E+00/electron) hartree energy : 0.3853160907E+01 ( 0.24082E+00/electron) exc-corr energy : -0.1431759366E+02 ( -0.89485E+00/electron) ion-ion energy : -0.5144516609E+02 ( -0.64306E+01/ion) K.S. kinetic energy : 0.3291194225E+02 ( 0.20570E+01/electron) K.S. V_l energy : -0.1617614261E+02 ( -0.10110E+01/electron) K.S. V_nl energy : -0.4382790556E+00 ( -0.27392E-01/electron) K.S. V_Hart energy : 0.7706321814E+01 ( 0.48165E+00/electron) K.S. V_xc energy : -0.1866664268E+02 ( -0.11667E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8378339488E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.234 0.234 0.234> orbital energies: 0.4319414E+00 ( 11.754eV) occ=1.000 0.4319413E+00 ( 11.754eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161312E+00 ( 8.602eV) occ=1.000 0.2546728E+00 ( 6.930eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 -0.7131148E-01 ( -1.940eV) occ=1.000 -0.7131150E-01 ( -1.941eV) occ=1.000 -0.7131153E-01 ( -1.941eV) occ=1.000 -0.2317510E+00 ( -6.306eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.234 0.234 0.234> orbital energies: 0.4319414E+00 ( 11.754eV) occ=1.000 0.4319413E+00 ( 11.754eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.2546728E+00 ( 6.930eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487968E+00 ( 6.770eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 -0.7131150E-01 ( -1.941eV) occ=1.000 -0.7131151E-01 ( -1.941eV) occ=1.000 -0.7131153E-01 ( -1.941eV) occ=1.000 -0.2317510E+00 ( -6.306eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.234 -0.234 0.234> orbital energies: 0.4319414E+00 ( 11.754eV) occ=1.000 0.4319413E+00 ( 11.754eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.2546728E+00 ( 6.930eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487968E+00 ( 6.770eV) occ=1.000 0.1003152E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 -0.7131151E-01 ( -1.941eV) occ=1.000 -0.7131152E-01 ( -1.941eV) occ=1.000 -0.7131152E-01 ( -1.941eV) occ=1.000 -0.2317510E+00 ( -6.306eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.234 0.234 -0.234> orbital energies: 0.4319414E+00 ( 11.754eV) occ=1.000 0.4319414E+00 ( 11.754eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161313E+00 ( 8.602eV) occ=1.000 0.3161312E+00 ( 8.602eV) occ=1.000 0.2546728E+00 ( 6.930eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487969E+00 ( 6.770eV) occ=1.000 0.2487968E+00 ( 6.770eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 0.1003151E+00 ( 2.730eV) occ=1.000 -0.7131148E-01 ( -1.940eV) occ=1.000 -0.7131151E-01 ( -1.941eV) occ=1.000 -0.7131152E-01 ( -1.941eV) occ=1.000 -0.2317510E+00 ( -6.306eV) occ=1.000 Total BAND energy : -0.4561207826E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.35070 3.35070 3.35070 ) - fixed 2 C ( 0.00000 0.00000 3.35070 ) - fixed 3 C ( 0.00000 3.35070 0.00000 ) - fixed 4 C ( 3.35070 0.00000 0.00000 ) - fixed 5 C ( -1.67535 -1.67535 -1.67535 ) - fixed 6 C ( 1.67535 1.67535 -1.67535 ) - fixed 7 C ( 1.67535 -1.67535 1.67535 ) - fixed 8 C ( -1.67535 1.67535 1.67535 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.27413 0.00000 0.00000 ) ( 0.00000 -3.27413 0.00000 ) ( 0.00000 0.00000 -3.27413 ) =================================================== |S| = 0.56710E+01 pressure = -.327E+01 au = -.963E+03 Mbar = -.963E+05 GPa = -.951E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19166 0.00000 0.00000 ) ( 0.00000 -0.19166 0.00000 ) ( 0.00000 0.00000 -0.19166 ) =================================================== |S| = 0.33196E+00 pressure = -.192E+00 au = -.564E+02 Mbar = -.564E+04 GPa = -.557E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.12845 0.00000 0.00000 ) ( 0.00000 0.12845 0.00000 ) ( 0.00000 0.00000 0.12846 ) =================================================== |S| = 0.22249E+00 pressure = 0.128E+00 au = 0.378E+02 Mbar = 0.378E+04 GPa = 0.373E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12317 0.00000 0.00000 ) ( 0.00000 0.12317 0.00000 ) ( 0.00000 0.00000 0.12317 ) =================================================== |S| = 0.21333E+00 pressure = 0.123E+00 au = 0.362E+02 Mbar = 0.362E+04 GPa = 0.358E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66295 0.00000 0.00000 ) ( 0.00000 0.66295 0.00000 ) ( 0.00000 0.00000 0.66295 ) =================================================== |S| = 0.11483E+01 pressure = 0.663E+00 au = 0.195E+03 Mbar = 0.195E+05 GPa = 0.192E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66295 0.00000 0.00000 ) ( 0.00000 0.66295 0.00000 ) ( 0.00000 0.00000 0.66295 ) =================================================== |S| = 0.11483E+01 pressure = 0.663E+00 au = 0.195E+03 Mbar = 0.195E+05 GPa = 0.192E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.55892 0.00000 0.00000 ) ( 0.00000 2.55892 0.00000 ) ( 0.00000 0.00000 2.55892 ) =================================================== |S| = 0.44322E+01 pressure = 0.256E+01 au = 0.753E+03 Mbar = 0.753E+05 GPa = 0.743E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00770 0.00000 0.00000 ) ( 0.00000 0.00770 0.00000 ) ( 0.00000 0.00000 0.00770 ) =================================================== |S| = 0.13344E-01 pressure = 0.770E-02 au = 0.227E+01 Mbar = 0.227E+03 GPa = 0.224E+07 atm dE/da = 0.00770 dE/db = 0.00770 dE/dc = 0.00770 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00017 0.00000 0.00000 ) ( 0.00000 -0.00017 0.00000 ) ( 0.00000 0.00000 -0.00017 ) =================================================== |S| = 0.29714E-03 pressure = -.172E-03 au = -.505E-01 Mbar = -.505E+01 GPa = -.498E+05 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.178429E+01 main loop : 0.965818E+01 epilogue : 0.227922E+00 total : 0.116704E+02 cputime/step: 0.224609E+00 ( 43 evalulations, 19 linesearches) Time spent doing total step FFTs : 0.373597E+00 0.868830E-02 dot products : 0.217195E+01 0.505104E-01 geodesic : 0.139836E+01 0.325200E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.403147E+00 0.937552E-02 local pseudopotentials : 0.427914E-02 0.995148E-04 non-local pseudopotentials : 0.100543E+01 0.233822E-01 hartree potentials : 0.535941E-02 0.124637E-03 ion-ion interaction : 0.141908E+00 0.330019E-02 structure factors : 0.133807E-01 0.311180E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.586278E+00 0.136344E-01 queue fft : 0.453849E+01 0.105546E+00 queue fft (serial) : 0.253924E+01 0.590520E-01 queue fft (message passing): 0.189592E+01 0.440911E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:39:11 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -45.61207826 -2.7D-04 0.00770 0.00232 0.01168 0.03875 134.7 ********************************************************** * * * 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 Fri Aug 27 10:39:11 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.466982E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.466982E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.466982E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.466982E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.674 0.000 0.000 > a2=< 0.000 6.674 0.000 > a3=< 0.000 0.000 6.674 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.674 b= 6.674 c= 6.674 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8289 waves 4145 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:39:12 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205348E+02 -0.20685E-05 0.10881E-03 20 -0.4561205663E+02 -0.80773E-07 0.96308E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:39:19 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205663E+02 ( -0.57015E+01/ion) total orbital energy: 0.5508174691E+01 ( 0.34426E+00/electron) hartree energy : 0.3828975938E+01 ( 0.23931E+00/electron) exc-corr energy : -0.1435779317E+02 ( -0.89736E+00/electron) ion-ion energy : -0.5165334420E+02 ( -0.64567E+01/ion) K.S. kinetic energy : 0.3307216694E+02 ( 0.20670E+01/electron) K.S. V_l energy : -0.1604057881E+02 ( -0.10025E+01/electron) K.S. V_nl energy : -0.4614833174E+00 ( -0.28843E-01/electron) K.S. V_Hart energy : 0.7657951876E+01 ( 0.47862E+00/electron) K.S. V_xc energy : -0.1871988199E+02 ( -0.11700E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8334498401E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4392470E+00 ( 11.953eV) occ=1.000 0.4392470E+00 ( 11.953eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.2606399E+00 ( 7.092eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545536E+00 ( 6.927eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 -0.6710007E-01 ( -1.826eV) occ=1.000 -0.6710007E-01 ( -1.826eV) occ=1.000 -0.6710008E-01 ( -1.826eV) occ=1.000 -0.2291057E+00 ( -6.234eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4392470E+00 ( 11.953eV) occ=1.000 0.4392470E+00 ( 11.953eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.2606399E+00 ( 7.092eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545536E+00 ( 6.927eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 -0.6710007E-01 ( -1.826eV) occ=1.000 -0.6710008E-01 ( -1.826eV) occ=1.000 -0.6710008E-01 ( -1.826eV) occ=1.000 -0.2291057E+00 ( -6.234eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4392470E+00 ( 11.953eV) occ=1.000 0.4392470E+00 ( 11.953eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.2606399E+00 ( 7.092eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545536E+00 ( 6.927eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 -0.6710007E-01 ( -1.826eV) occ=1.000 -0.6710008E-01 ( -1.826eV) occ=1.000 -0.6710008E-01 ( -1.826eV) occ=1.000 -0.2291057E+00 ( -6.234eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4392470E+00 ( 11.953eV) occ=1.000 0.4392470E+00 ( 11.953eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.3220586E+00 ( 8.764eV) occ=1.000 0.2606399E+00 ( 7.092eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545537E+00 ( 6.927eV) occ=1.000 0.2545536E+00 ( 6.927eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 0.1051742E+00 ( 2.862eV) occ=1.000 -0.6710007E-01 ( -1.826eV) occ=1.000 -0.6710007E-01 ( -1.826eV) occ=1.000 -0.6710008E-01 ( -1.826eV) occ=1.000 -0.2291057E+00 ( -6.234eV) occ=1.000 Total BAND energy : -0.4561205663E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.131843E+01 main loop : 0.697153E+01 epilogue : 0.228068E+00 total : 0.851802E+01 cputime/step: 0.183461E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.324860E+00 0.854895E-02 dot products : 0.175302E+01 0.461322E-01 geodesic : 0.119295E+01 0.313934E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.349359E+00 0.919365E-02 local pseudopotentials : 0.392914E-03 0.103398E-04 non-local pseudopotentials : 0.716367E+00 0.188518E-01 hartree potentials : 0.452304E-02 0.119027E-03 ion-ion interaction : 0.332589E-01 0.875235E-03 structure factors : 0.105159E-01 0.276735E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.514081E+00 0.135284E-01 queue fft : 0.401593E+01 0.105682E+00 queue fft (serial) : 0.224722E+01 0.591372E-01 queue fft (message passing): 0.167765E+01 0.441486E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:39:19 2010 <<< Line search: step= 1.00 grad=-6.2D-04 hess= 6.5D-04 energy= -45.612057 mode=bracket new step= 0.48 predicted energy= -45.612229 -------- 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 C 6.0000 1.76966299 1.76966309 1.76966307 2 C 6.0000 -0.00000001 0.00000000 1.76966308 3 C 6.0000 0.00000004 1.76966306 0.00000000 4 C 6.0000 1.76966296 0.00000004 -0.00000001 5 C 6.0000 2.65449448 2.65449463 2.65449460 6 C 6.0000 0.88483148 0.88483154 2.65449462 7 C 6.0000 0.88483153 2.65449460 0.88483153 8 C 6.0000 2.65449445 0.88483158 0.88483152 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.539 0.000 0.000 > a2=< 0.000 3.539 0.000 > a3=< 0.000 0.000 3.539 > a= 3.539 b= 3.539 c= 3.539 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.3 reciprocal lattice vectors in a.u. b1=< 0.939 0.000 0.000 > b2=< 0.000 0.939 0.000 > b3=< 0.000 0.000 0.939 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:39:19 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.688 0.000 0.000 > a2=< 0.000 6.688 0.000 > a3=< 0.000 0.000 6.688 > reciprocal: b1=< 0.939 0.000 0.000 > b2=< 0.000 0.939 0.000 > b3=< 0.000 0.000 0.939 > lattice: a= 6.688 b= 6.688 c= 6.688 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 299.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:39:21 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561230134E+02 -0.68406E-06 0.29306E-04 20 -0.4561230221E+02 -0.89168E-07 0.32998E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:39:27 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561230221E+02 ( -0.57015E+01/ion) total orbital energy: 0.5419405562E+01 ( 0.33871E+00/electron) hartree energy : 0.3841485214E+01 ( 0.24009E+00/electron) exc-corr energy : -0.1433699319E+02 ( -0.89606E+00/electron) ion-ion energy : -0.5154555943E+02 ( -0.64432E+01/ion) K.S. kinetic energy : 0.3298961876E+02 ( 0.20619E+01/electron) K.S. V_l energy : -0.1611092930E+02 ( -0.10069E+01/electron) K.S. V_nl energy : -0.4499242708E+00 ( -0.28120E-01/electron) K.S. V_Hart energy : 0.7682970428E+01 ( 0.48019E+00/electron) K.S. V_xc energy : -0.1869233006E+02 ( -0.11683E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8357239106E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4354415E+00 ( 11.849eV) occ=1.000 0.4354415E+00 ( 11.849eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.2575431E+00 ( 7.008eV) occ=1.000 0.2515601E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 -0.6928480E-01 ( -1.885eV) occ=1.000 -0.6928481E-01 ( -1.885eV) occ=1.000 -0.6928483E-01 ( -1.885eV) occ=1.000 -0.2304767E+00 ( -6.272eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4354415E+00 ( 11.849eV) occ=1.000 0.4354415E+00 ( 11.849eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.2575431E+00 ( 7.008eV) occ=1.000 0.2515601E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 -0.6928481E-01 ( -1.885eV) occ=1.000 -0.6928482E-01 ( -1.885eV) occ=1.000 -0.6928483E-01 ( -1.885eV) occ=1.000 -0.2304767E+00 ( -6.272eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4354415E+00 ( 11.849eV) occ=1.000 0.4354415E+00 ( 11.849eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.2575431E+00 ( 7.008eV) occ=1.000 0.2515601E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 -0.6928481E-01 ( -1.885eV) occ=1.000 -0.6928482E-01 ( -1.885eV) occ=1.000 -0.6928483E-01 ( -1.885eV) occ=1.000 -0.2304767E+00 ( -6.272eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4354415E+00 ( 11.849eV) occ=1.000 0.4354415E+00 ( 11.849eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.3189859E+00 ( 8.680eV) occ=1.000 0.2575431E+00 ( 7.008eV) occ=1.000 0.2515601E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.2515600E+00 ( 6.845eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 0.1026567E+00 ( 2.793eV) occ=1.000 -0.6928480E-01 ( -1.885eV) occ=1.000 -0.6928481E-01 ( -1.885eV) occ=1.000 -0.6928483E-01 ( -1.885eV) occ=1.000 -0.2304768E+00 ( -6.272eV) occ=1.000 Total BAND energy : -0.4561230221E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.34418 3.34418 -3.34418 ) - fixed 2 C ( 0.00000 0.00000 3.34418 ) - fixed 3 C ( 0.00000 3.34418 0.00000 ) - fixed 4 C ( 3.34418 0.00000 0.00000 ) - fixed 5 C ( -1.67209 -1.67209 -1.67209 ) - fixed 6 C ( 1.67209 1.67209 -1.67209 ) - fixed 7 C ( 1.67209 -1.67209 1.67209 ) - fixed 8 C ( -1.67209 1.67209 1.67209 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.28826 0.00000 0.00000 ) ( 0.00000 -3.28826 0.00000 ) ( 0.00000 0.00000 -3.28826 ) =================================================== |S| = 0.56954E+01 pressure = -.329E+01 au = -.967E+03 Mbar = -.967E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19145 0.00000 0.00000 ) ( 0.00000 -0.19145 0.00000 ) ( 0.00000 0.00000 -0.19145 ) =================================================== |S| = 0.33160E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.556E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.12399 0.00000 0.00000 ) ( 0.00000 0.12399 0.00000 ) ( 0.00000 0.00000 0.12399 ) =================================================== |S| = 0.21476E+00 pressure = 0.124E+00 au = 0.365E+02 Mbar = 0.365E+04 GPa = 0.360E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12538 0.00000 0.00000 ) ( 0.00000 0.12538 0.00000 ) ( 0.00000 0.00000 0.12538 ) =================================================== |S| = 0.21717E+00 pressure = 0.125E+00 au = 0.369E+02 Mbar = 0.369E+04 GPa = 0.364E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66516 0.00000 0.00000 ) ( 0.00000 0.66516 0.00000 ) ( 0.00000 0.00000 0.66516 ) =================================================== |S| = 0.11521E+01 pressure = 0.665E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66516 0.00000 0.00000 ) ( 0.00000 0.66516 0.00000 ) ( 0.00000 0.00000 0.66516 ) =================================================== |S| = 0.11521E+01 pressure = 0.665E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.56892 0.00000 0.00000 ) ( 0.00000 2.56892 0.00000 ) ( 0.00000 0.00000 2.56892 ) =================================================== |S| = 0.44495E+01 pressure = 0.257E+01 au = 0.756E+03 Mbar = 0.756E+05 GPa = 0.746E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00374 0.00000 0.00000 ) ( 0.00000 0.00374 0.00000 ) ( 0.00000 0.00000 0.00374 ) =================================================== |S| = 0.64786E-02 pressure = 0.374E-02 au = 0.110E+01 Mbar = 0.110E+03 GPa = 0.109E+07 atm dE/da = 0.00374 dE/db = 0.00374 dE/dc = 0.00374 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00008 0.00000 0.00000 ) ( 0.00000 -0.00008 0.00000 ) ( 0.00000 0.00000 -0.00008 ) =================================================== |S| = 0.14482E-03 pressure = -.836E-04 au = -.246E-01 Mbar = -.246E+01 GPa = -.243E+05 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.170015E+01 main loop : 0.775693E+01 epilogue : 0.226862E+00 total : 0.968394E+01 cputime/step: 0.235058E+00 ( 33 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.286724E+00 0.868860E-02 dot products : 0.162301E+01 0.491821E-01 geodesic : 0.100249E+01 0.303784E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.311324E+00 0.943406E-02 local pseudopotentials : 0.433302E-02 0.131304E-03 non-local pseudopotentials : 0.825929E+00 0.250281E-01 hartree potentials : 0.404096E-02 0.122453E-03 ion-ion interaction : 0.143852E+00 0.435915E-02 structure factors : 0.107584E-01 0.326011E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.454926E+00 0.137856E-01 queue fft : 0.348441E+01 0.105588E+00 queue fft (serial) : 0.195059E+01 0.591088E-01 queue fft (message passing): 0.145442E+01 0.440734E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:39:29 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -45.61230221 -2.2D-04 0.00374 0.00113 0.00394 0.01305 152.9 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:39:29 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.460412E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.460412E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.460412E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.460412E-05 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:39:30 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205737E+02 -0.40167E-06 0.22728E-04 20 -0.4561205784E+02 -0.88799E-07 0.13507E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:39:36 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205784E+02 ( -0.57015E+01/ion) total orbital energy: 0.5497673189E+01 ( 0.34360E+00/electron) hartree energy : 0.3830365737E+01 ( 0.23940E+00/electron) exc-corr energy : -0.1435530756E+02 ( -0.89721E+00/electron) ion-ion energy : -0.5164065057E+02 ( -0.64551E+01/ion) K.S. kinetic energy : 0.3306199034E+02 ( 0.20664E+01/electron) K.S. V_l energy : -0.1604861536E+02 ( -0.10030E+01/electron) K.S. V_nl energy : -0.4598404406E+00 ( -0.28740E-01/electron) K.S. V_Hart energy : 0.7660731475E+01 ( 0.47880E+00/electron) K.S. V_xc energy : -0.1871659283E+02 ( -0.11698E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337162060E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4388002E+00 ( 11.940eV) occ=1.000 0.4388002E+00 ( 11.940eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.2602736E+00 ( 7.082eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 -0.6735906E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.2292693E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4388002E+00 ( 11.940eV) occ=1.000 0.4388002E+00 ( 11.940eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.2602736E+00 ( 7.082eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.2292693E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4388002E+00 ( 11.940eV) occ=1.000 0.4388002E+00 ( 11.940eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.2602736E+00 ( 7.082eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.2292693E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4388002E+00 ( 11.940eV) occ=1.000 0.4388002E+00 ( 11.940eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.3216940E+00 ( 8.754eV) occ=1.000 0.2602736E+00 ( 7.082eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.2542004E+00 ( 6.917eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 0.1048754E+00 ( 2.854eV) occ=1.000 -0.6735906E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.6735907E-01 ( -1.833eV) occ=1.000 -0.2292693E+00 ( -6.239eV) occ=1.000 Total BAND energy : -0.4561205784E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.145106E+01 main loop : 0.549838E+01 epilogue : 0.228522E+00 total : 0.717796E+01 cputime/step: 0.183279E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.265350E+00 0.884501E-02 dot products : 0.137029E+01 0.456763E-01 geodesic : 0.909988E+00 0.303329E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.277388E+00 0.924626E-02 local pseudopotentials : 0.379086E-03 0.126362E-04 non-local pseudopotentials : 0.572258E+00 0.190753E-01 hartree potentials : 0.353217E-02 0.117739E-03 ion-ion interaction : 0.332160E-01 0.110720E-02 structure factors : 0.847888E-02 0.282629E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.408327E+00 0.136109E-01 queue fft : 0.317314E+01 0.105771E+00 queue fft (serial) : 0.177180E+01 0.590599E-01 queue fft (message passing): 0.132954E+01 0.443179E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:39:36 2010 <<< Line search: step= 1.00 grad=-1.4D-04 hess= 3.8D-04 energy= -45.612058 mode=bracket new step= 0.18 predicted energy= -45.612315 -------- 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 C 6.0000 1.76907440 1.76907448 1.76907447 2 C 6.0000 -0.00000001 0.00000000 1.76907448 3 C 6.0000 0.00000003 1.76907446 0.00000000 4 C 6.0000 1.76907437 0.00000003 -0.00000001 5 C 6.0000 2.65361159 2.65361173 2.65361170 6 C 6.0000 0.88453719 0.88453724 2.65361171 7 C 6.0000 0.88453723 2.65361170 0.88453723 8 C 6.0000 2.65361157 0.88453727 0.88453722 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.538 0.000 0.000 > a2=< 0.000 3.538 0.000 > a3=< 0.000 0.000 3.538 > a= 3.538 b= 3.538 c= 3.538 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.3 reciprocal lattice vectors in a.u. b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:39:36 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.686 0.000 0.000 > a2=< 0.000 6.686 0.000 > a3=< 0.000 0.000 6.686 > reciprocal: b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > lattice: a= 6.686 b= 6.686 c= 6.686 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 298.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:39:38 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561232445E+02 -0.35256E-06 0.15528E-04 20 -0.4561232485E+02 -0.77080E-07 0.11997E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:39:44 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561232485E+02 ( -0.57015E+01/ion) total orbital energy: 0.5433474051E+01 ( 0.33959E+00/electron) hartree energy : 0.3839501563E+01 ( 0.23997E+00/electron) exc-corr energy : -0.1434031147E+02 ( -0.89627E+00/electron) ion-ion energy : -0.5156270938E+02 ( -0.64453E+01/ion) K.S. kinetic energy : 0.3300297319E+02 ( 0.20627E+01/electron) K.S. V_l energy : -0.1609980772E+02 ( -0.10062E+01/electron) K.S. V_nl energy : -0.4519710356E+00 ( -0.28248E-01/electron) K.S. V_Hart energy : 0.7679003126E+01 ( 0.47994E+00/electron) K.S. V_xc energy : -0.1869672351E+02 ( -0.11685E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8353641043E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4360405E+00 ( 11.865eV) occ=1.000 0.4360405E+00 ( 11.865eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.2580342E+00 ( 7.022eV) occ=1.000 0.2520332E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 -0.6893802E-01 ( -1.876eV) occ=1.000 -0.6893803E-01 ( -1.876eV) occ=1.000 -0.6893805E-01 ( -1.876eV) occ=1.000 -0.2302585E+00 ( -6.266eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4360405E+00 ( 11.865eV) occ=1.000 0.4360405E+00 ( 11.865eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.2580342E+00 ( 7.022eV) occ=1.000 0.2520332E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 -0.6893803E-01 ( -1.876eV) occ=1.000 -0.6893804E-01 ( -1.876eV) occ=1.000 -0.6893804E-01 ( -1.876eV) occ=1.000 -0.2302585E+00 ( -6.266eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4360405E+00 ( 11.865eV) occ=1.000 0.4360405E+00 ( 11.865eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.2580342E+00 ( 7.022eV) occ=1.000 0.2520332E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 -0.6893803E-01 ( -1.876eV) occ=1.000 -0.6893804E-01 ( -1.876eV) occ=1.000 -0.6893804E-01 ( -1.876eV) occ=1.000 -0.2302585E+00 ( -6.266eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4360405E+00 ( 11.865eV) occ=1.000 0.4360405E+00 ( 11.865eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.3194744E+00 ( 8.693eV) occ=1.000 0.2580342E+00 ( 7.022eV) occ=1.000 0.2520332E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.2520331E+00 ( 6.858eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 0.1030573E+00 ( 2.804eV) occ=1.000 -0.6893802E-01 ( -1.876eV) occ=1.000 -0.6893803E-01 ( -1.876eV) occ=1.000 -0.6893804E-01 ( -1.876eV) occ=1.000 -0.2302585E+00 ( -6.266eV) occ=1.000 Total BAND energy : -0.4561232485E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.34307 3.34307 -3.34307 ) - fixed 2 C ( 0.00000 0.00000 3.34307 ) - fixed 3 C ( 0.00000 3.34307 0.00000 ) - fixed 4 C ( 3.34307 0.00000 0.00000 ) - fixed 5 C ( -1.67153 -1.67153 -1.67153 ) - fixed 6 C ( 1.67153 1.67153 -1.67153 ) - fixed 7 C ( 1.67153 -1.67153 1.67153 ) - fixed 8 C ( -1.67153 1.67153 1.67153 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.29069 0.00000 0.00000 ) ( 0.00000 -3.29069 0.00000 ) ( 0.00000 0.00000 -3.29069 ) =================================================== |S| = 0.56996E+01 pressure = -.329E+01 au = -.968E+03 Mbar = -.968E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19142 0.00000 0.00000 ) ( 0.00000 -0.19142 0.00000 ) ( 0.00000 0.00000 -0.19142 ) =================================================== |S| = 0.33154E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.556E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.12323 0.00000 0.00000 ) ( 0.00000 0.12323 0.00000 ) ( 0.00000 0.00000 0.12323 ) =================================================== |S| = 0.21344E+00 pressure = 0.123E+00 au = 0.363E+02 Mbar = 0.363E+04 GPa = 0.358E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12578 0.00000 0.00000 ) ( 0.00000 0.12578 0.00000 ) ( 0.00000 0.00000 0.12578 ) =================================================== |S| = 0.21785E+00 pressure = 0.126E+00 au = 0.370E+02 Mbar = 0.370E+04 GPa = 0.365E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66554 0.00000 0.00000 ) ( 0.00000 0.66554 0.00000 ) ( 0.00000 0.00000 0.66554 ) =================================================== |S| = 0.11527E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66554 0.00000 0.00000 ) ( 0.00000 0.66554 0.00000 ) ( 0.00000 0.00000 0.66554 ) =================================================== |S| = 0.11527E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57063 0.00000 0.00000 ) ( 0.00000 2.57063 0.00000 ) ( 0.00000 0.00000 2.57063 ) =================================================== |S| = 0.44525E+01 pressure = 0.257E+01 au = 0.756E+03 Mbar = 0.756E+05 GPa = 0.746E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00306 0.00000 0.00000 ) ( 0.00000 0.00306 0.00000 ) ( 0.00000 0.00000 0.00306 ) =================================================== |S| = 0.53081E-02 pressure = 0.306E-02 au = 0.902E+00 Mbar = 0.902E+02 GPa = 0.890E+06 atm dE/da = 0.00306 dE/db = 0.00306 dE/dc = 0.00306 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00007 0.00000 0.00000 ) ( 0.00000 -0.00007 0.00000 ) ( 0.00000 0.00000 -0.00007 ) =================================================== |S| = 0.11874E-03 pressure = -.686E-04 au = -.202E-01 Mbar = -.202E+01 GPa = -.199E+05 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.177551E+01 main loop : 0.741398E+01 epilogue : 0.226377E+00 total : 0.941587E+01 cputime/step: 0.239161E+00 ( 31 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.277290E+00 0.894485E-02 dot products : 0.153249E+01 0.494351E-01 geodesic : 0.934568E+00 0.301474E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.293874E+00 0.947981E-02 local pseudopotentials : 0.431609E-02 0.139229E-03 non-local pseudopotentials : 0.791460E+00 0.255310E-01 hartree potentials : 0.365424E-02 0.117879E-03 ion-ion interaction : 0.142344E+00 0.459174E-02 structure factors : 0.103047E-01 0.332408E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.428788E+00 0.138319E-01 queue fft : 0.327583E+01 0.105672E+00 queue fft (serial) : 0.183046E+01 0.590469E-01 queue fft (message passing): 0.137121E+01 0.442327E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:39:46 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -45.61232485 -2.3D-05 0.00306 0.00092 0.00067 0.00222 169.5 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 Fri Aug 27 10:39:46 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.459369E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.459369E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.459369E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.459369E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:39:47 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205758E+02 -0.27051E-06 0.15272E-04 20 -0.4561205784E+02 -0.97548E-07 0.58601E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:39:52 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205784E+02 ( -0.57015E+01/ion) total orbital energy: 0.5497624978E+01 ( 0.34360E+00/electron) hartree energy : 0.3830340091E+01 ( 0.23940E+00/electron) exc-corr energy : -0.1435529032E+02 ( -0.89721E+00/electron) ion-ion energy : -0.5164062356E+02 ( -0.64551E+01/ion) K.S. kinetic energy : 0.3306180019E+02 ( 0.20664E+01/electron) K.S. V_l energy : -0.1604856637E+02 ( -0.10030E+01/electron) K.S. V_nl energy : -0.4597178675E+00 ( -0.28732E-01/electron) K.S. V_Hart energy : 0.7660680183E+01 ( 0.47879E+00/electron) K.S. V_xc energy : -0.1871657116E+02 ( -0.11698E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337167079E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4387983E+00 ( 11.940eV) occ=1.000 0.4387983E+00 ( 11.940eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.2602720E+00 ( 7.082eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 -0.6736037E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.2292704E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4387983E+00 ( 11.940eV) occ=1.000 0.4387983E+00 ( 11.940eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.2602720E+00 ( 7.082eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.1048740E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 -0.6736037E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.2292704E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4387983E+00 ( 11.940eV) occ=1.000 0.4387983E+00 ( 11.940eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.2602720E+00 ( 7.082eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.1048740E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 -0.6736037E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.2292704E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4387983E+00 ( 11.940eV) occ=1.000 0.4387983E+00 ( 11.940eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.3216924E+00 ( 8.754eV) occ=1.000 0.2602720E+00 ( 7.082eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.2541988E+00 ( 6.917eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 0.1048739E+00 ( 2.854eV) occ=1.000 -0.6736037E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.6736038E-01 ( -1.833eV) occ=1.000 -0.2292704E+00 ( -6.239eV) occ=1.000 Total BAND energy : -0.4561205784E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.148374E+01 main loop : 0.529141E+01 epilogue : 0.231319E+00 total : 0.700647E+01 cputime/step: 0.188979E+00 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.243821E+00 0.870790E-02 dot products : 0.128940E+01 0.460500E-01 geodesic : 0.860179E+00 0.307207E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.263700E+00 0.941784E-02 local pseudopotentials : 0.386953E-03 0.138198E-04 non-local pseudopotentials : 0.541799E+00 0.193500E-01 hartree potentials : 0.349879E-02 0.124957E-03 ion-ion interaction : 0.333121E-01 0.118972E-02 structure factors : 0.831771E-02 0.297061E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.395500E+00 0.141250E-01 queue fft : 0.306741E+01 0.109550E+00 queue fft (serial) : 0.171354E+01 0.611978E-01 queue fft (message passing): 0.128305E+01 0.458232E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:39:53 2010 <<< Line search: step= 1.00 grad=-9.3D-05 hess= 3.6D-04 energy= -45.612058 mode=bracket new step= 0.13 predicted energy= -45.612331 -------- 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 C 6.0000 1.76873034 1.76873042 1.76873041 2 C 6.0000 -0.00000001 0.00000000 1.76873042 3 C 6.0000 0.00000003 1.76873040 0.00000000 4 C 6.0000 1.76873032 0.00000003 -0.00000001 5 C 6.0000 2.65309551 2.65309563 2.65309561 6 C 6.0000 0.88436516 0.88436521 2.65309562 7 C 6.0000 0.88436520 2.65309561 0.88436520 8 C 6.0000 2.65309549 0.88436524 0.88436519 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.537 0.000 0.000 > a2=< 0.000 3.537 0.000 > a3=< 0.000 0.000 3.537 > a= 3.537 b= 3.537 c= 3.537 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.3 reciprocal lattice vectors in a.u. b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:39:53 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.685 0.000 0.000 > a2=< 0.000 6.685 0.000 > a3=< 0.000 0.000 6.685 > reciprocal: b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > lattice: a= 6.685 b= 6.685 c= 6.685 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 298.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:39:55 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561233568E+02 -0.26495E-06 0.11848E-04 20 -0.4561233593E+02 -0.91779E-07 0.60260E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:00 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561233593E+02 ( -0.57015E+01/ion) total orbital energy: 0.5441718165E+01 ( 0.34011E+00/electron) hartree energy : 0.3838356997E+01 ( 0.23990E+00/electron) exc-corr energy : -0.1434225882E+02 ( -0.89639E+00/electron) ion-ion energy : -0.5157273948E+02 ( -0.64466E+01/ion) K.S. kinetic energy : 0.3301089686E+02 ( 0.20632E+01/electron) K.S. V_l energy : -0.1609332885E+02 ( -0.10058E+01/electron) K.S. V_nl energy : -0.4532626367E+00 ( -0.28329E-01/electron) K.S. V_Hart energy : 0.7676713993E+01 ( 0.47979E+00/electron) K.S. V_xc energy : -0.1869930121E+02 ( -0.11687E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8351538831E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4363914E+00 ( 11.875eV) occ=1.000 0.4363914E+00 ( 11.875eV) occ=1.000 0.3197607E+00 ( 8.701eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.2583219E+00 ( 7.029eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 -0.6873476E-01 ( -1.870eV) occ=1.000 -0.6873477E-01 ( -1.870eV) occ=1.000 -0.6873479E-01 ( -1.870eV) occ=1.000 -0.2301304E+00 ( -6.262eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4363914E+00 ( 11.875eV) occ=1.000 0.4363914E+00 ( 11.875eV) occ=1.000 0.3197607E+00 ( 8.701eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.2583220E+00 ( 7.029eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 -0.6873477E-01 ( -1.870eV) occ=1.000 -0.6873478E-01 ( -1.870eV) occ=1.000 -0.6873479E-01 ( -1.870eV) occ=1.000 -0.2301304E+00 ( -6.262eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4363914E+00 ( 11.875eV) occ=1.000 0.4363914E+00 ( 11.875eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.2583220E+00 ( 7.029eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 -0.6873477E-01 ( -1.870eV) occ=1.000 -0.6873478E-01 ( -1.870eV) occ=1.000 -0.6873478E-01 ( -1.870eV) occ=1.000 -0.2301304E+00 ( -6.262eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4363914E+00 ( 11.875eV) occ=1.000 0.4363914E+00 ( 11.875eV) occ=1.000 0.3197607E+00 ( 8.701eV) occ=1.000 0.3197607E+00 ( 8.701eV) occ=1.000 0.3197606E+00 ( 8.701eV) occ=1.000 0.2583219E+00 ( 7.029eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.2523104E+00 ( 6.866eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 0.1032920E+00 ( 2.811eV) occ=1.000 -0.6873476E-01 ( -1.870eV) occ=1.000 -0.6873477E-01 ( -1.870eV) occ=1.000 -0.6873478E-01 ( -1.870eV) occ=1.000 -0.2301304E+00 ( -6.262eV) occ=1.000 Total BAND energy : -0.4561233593E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.34242 3.34242 -3.34242 ) - fixed 2 C ( 0.00000 0.00000 3.34242 ) - fixed 3 C ( 0.00000 3.34242 0.00000 ) - fixed 4 C ( 3.34242 0.00000 0.00000 ) - fixed 5 C ( -1.67121 -1.67121 -1.67121 ) - fixed 6 C ( 1.67121 1.67121 -1.67121 ) - fixed 7 C ( 1.67121 -1.67121 1.67121 ) - fixed 8 C ( -1.67121 1.67121 1.67121 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.29212 0.00000 0.00000 ) ( 0.00000 -3.29212 0.00000 ) ( 0.00000 0.00000 -3.29212 ) =================================================== |S| = 0.57021E+01 pressure = -.329E+01 au = -.969E+03 Mbar = -.969E+05 GPa = -.956E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19140 0.00000 0.00000 ) ( 0.00000 -0.19140 0.00000 ) ( 0.00000 0.00000 -0.19140 ) =================================================== |S| = 0.33151E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.556E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.12278 0.00000 0.00000 ) ( 0.00000 0.12278 0.00000 ) ( 0.00000 0.00000 0.12278 ) =================================================== |S| = 0.21266E+00 pressure = 0.123E+00 au = 0.361E+02 Mbar = 0.361E+04 GPa = 0.357E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12602 0.00000 0.00000 ) ( 0.00000 0.12602 0.00000 ) ( 0.00000 0.00000 0.12602 ) =================================================== |S| = 0.21827E+00 pressure = 0.126E+00 au = 0.371E+02 Mbar = 0.371E+04 GPa = 0.366E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66576 0.00000 0.00000 ) ( 0.00000 0.66576 0.00000 ) ( 0.00000 0.00000 0.66576 ) =================================================== |S| = 0.11531E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66576 0.00000 0.00000 ) ( 0.00000 0.66576 0.00000 ) ( 0.00000 0.00000 0.66576 ) =================================================== |S| = 0.11531E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57163 0.00000 0.00000 ) ( 0.00000 2.57163 0.00000 ) ( 0.00000 0.00000 2.57163 ) =================================================== |S| = 0.44542E+01 pressure = 0.257E+01 au = 0.757E+03 Mbar = 0.757E+05 GPa = 0.747E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00267 0.00000 0.00000 ) ( 0.00000 0.00267 0.00000 ) ( 0.00000 0.00000 0.00267 ) =================================================== |S| = 0.46219E-02 pressure = 0.267E-02 au = 0.785E+00 Mbar = 0.785E+02 GPa = 0.775E+06 atm dE/da = 0.00267 dE/db = 0.00267 dE/dc = 0.00267 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00006 0.00000 0.00000 ) ( 0.00000 -0.00006 0.00000 ) ( 0.00000 0.00000 -0.00006 ) =================================================== |S| = 0.10343E-03 pressure = -.597E-04 au = -.176E-01 Mbar = -.176E+01 GPa = -.173E+05 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.207369E+01 main loop : 0.711769E+01 epilogue : 0.230212E+00 total : 0.942159E+01 cputime/step: 0.245437E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.253562E+00 0.874353E-02 dot products : 0.142793E+01 0.492389E-01 geodesic : 0.871197E+00 0.300413E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.277456E+00 0.956745E-02 local pseudopotentials : 0.430703E-02 0.148518E-03 non-local pseudopotentials : 0.753305E+00 0.259760E-01 hartree potentials : 0.363517E-02 0.125351E-03 ion-ion interaction : 0.143086E+00 0.493401E-02 structure factors : 0.992700E-02 0.342310E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.409043E+00 0.141049E-01 queue fft : 0.311117E+01 0.107282E+00 queue fft (serial) : 0.174026E+01 0.600090E-01 queue fft (message passing): 0.129955E+01 0.448119E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:02 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -45.61233593 -1.1D-05 0.00267 0.00080 0.00039 0.00130 186.0 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 Fri Aug 27 10:40:02 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.458660E-05 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.458660E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.458660E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.458660E-05 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:03 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205770E+02 -0.19632E-06 0.11521E-04 20 -0.4561205789E+02 -0.71357E-07 0.41592E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:09 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205789E+02 ( -0.57015E+01/ion) total orbital energy: 0.5497446475E+01 ( 0.34359E+00/electron) hartree energy : 0.3830371879E+01 ( 0.23940E+00/electron) exc-corr energy : -0.1435524966E+02 ( -0.89720E+00/electron) ion-ion energy : -0.5164039985E+02 ( -0.64550E+01/ion) K.S. kinetic energy : 0.3306166122E+02 ( 0.20664E+01/electron) K.S. V_l energy : -0.1604872551E+02 ( -0.10030E+01/electron) K.S. V_nl energy : -0.4597159687E+00 ( -0.28732E-01/electron) K.S. V_Hart energy : 0.7660743759E+01 ( 0.47880E+00/electron) K.S. V_xc energy : -0.1871651703E+02 ( -0.11698E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337214081E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4387907E+00 ( 11.940eV) occ=1.000 0.4387907E+00 ( 11.940eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.2602657E+00 ( 7.082eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.2292731E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4387907E+00 ( 11.940eV) occ=1.000 0.4387907E+00 ( 11.940eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.2602657E+00 ( 7.082eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.2292731E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4387907E+00 ( 11.940eV) occ=1.000 0.4387907E+00 ( 11.940eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.2602657E+00 ( 7.082eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.2292731E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4387907E+00 ( 11.940eV) occ=1.000 0.4387907E+00 ( 11.940eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.3216861E+00 ( 8.754eV) occ=1.000 0.2602657E+00 ( 7.082eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.2541928E+00 ( 6.917eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 0.1048689E+00 ( 2.854eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.6736475E-01 ( -1.833eV) occ=1.000 -0.2292731E+00 ( -6.239eV) occ=1.000 Total BAND energy : -0.4561205789E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.150710E+01 main loop : 0.523985E+01 epilogue : 0.233252E+00 total : 0.698019E+01 cputime/step: 0.187137E+00 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.237955E+00 0.849838E-02 dot products : 0.125721E+01 0.449003E-01 geodesic : 0.836136E+00 0.298620E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.257641E+00 0.920148E-02 local pseudopotentials : 0.378847E-03 0.135303E-04 non-local pseudopotentials : 0.534536E+00 0.190906E-01 hartree potentials : 0.368428E-02 0.131582E-03 ion-ion interaction : 0.332589E-01 0.118782E-02 structure factors : 0.812674E-02 0.290241E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.385862E+00 0.137808E-01 queue fft : 0.298686E+01 0.106674E+00 queue fft (serial) : 0.167112E+01 0.596829E-01 queue fft (message passing): 0.124788E+01 0.445673E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:09 2010 <<< Line search: step= 1.00 grad=-7.0D-05 hess= 3.5D-04 energy= -45.612058 mode=bracket new step= 0.10 predicted energy= -45.612339 -------- 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 C 6.0000 1.76849699 1.76849706 1.76849705 2 C 6.0000 -0.00000001 0.00000000 1.76849706 3 C 6.0000 0.00000003 1.76849704 0.00000000 4 C 6.0000 1.76849697 0.00000003 -0.00000001 5 C 6.0000 2.65274549 2.65274559 2.65274557 6 C 6.0000 0.88424849 0.88424853 2.65274558 7 C 6.0000 0.88424852 2.65274557 0.88424852 8 C 6.0000 2.65274547 0.88424856 0.88424852 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.537 0.000 0.000 > a2=< 0.000 3.537 0.000 > a3=< 0.000 0.000 3.537 > a= 3.537 b= 3.537 c= 3.537 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.2 reciprocal lattice vectors in a.u. b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:40:09 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.684 0.000 0.000 > a2=< 0.000 6.684 0.000 > a3=< 0.000 0.000 6.684 > reciprocal: b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > lattice: a= 6.684 b= 6.684 c= 6.684 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 298.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:11 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561234240E+02 -0.21611E-06 0.95673E-05 20 -0.4561234260E+02 -0.75392E-07 0.48613E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:16 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561234260E+02 ( -0.57015E+01/ion) total orbital energy: 0.5447296037E+01 ( 0.34046E+00/electron) hartree energy : 0.3837562397E+01 ( 0.23985E+00/electron) exc-corr energy : -0.1434357221E+02 ( -0.89647E+00/electron) ion-ion energy : -0.5157954454E+02 ( -0.64474E+01/ion) K.S. kinetic energy : 0.3301611528E+02 ( 0.20635E+01/electron) K.S. V_l energy : -0.1608890272E+02 ( -0.10056E+01/electron) K.S. V_nl energy : -0.4540007995E+00 ( -0.28375E-01/electron) K.S. V_Hart energy : 0.7675124794E+01 ( 0.47970E+00/electron) K.S. V_xc energy : -0.1870104051E+02 ( -0.11688E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8350109941E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4366289E+00 ( 11.881eV) occ=1.000 0.4366289E+00 ( 11.881eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199543E+00 ( 8.706eV) occ=1.000 0.2585167E+00 ( 7.035eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 -0.6859732E-01 ( -1.867eV) occ=1.000 -0.6859733E-01 ( -1.867eV) occ=1.000 -0.6859735E-01 ( -1.867eV) occ=1.000 -0.2300440E+00 ( -6.260eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4366289E+00 ( 11.881eV) occ=1.000 0.4366289E+00 ( 11.881eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199543E+00 ( 8.706eV) occ=1.000 0.2585167E+00 ( 7.035eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 -0.6859733E-01 ( -1.867eV) occ=1.000 -0.6859734E-01 ( -1.867eV) occ=1.000 -0.6859734E-01 ( -1.867eV) occ=1.000 -0.2300440E+00 ( -6.260eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4366289E+00 ( 11.881eV) occ=1.000 0.4366289E+00 ( 11.881eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.2585167E+00 ( 7.035eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 -0.6859733E-01 ( -1.867eV) occ=1.000 -0.6859734E-01 ( -1.867eV) occ=1.000 -0.6859734E-01 ( -1.867eV) occ=1.000 -0.2300440E+00 ( -6.260eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4366289E+00 ( 11.881eV) occ=1.000 0.4366289E+00 ( 11.881eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199544E+00 ( 8.706eV) occ=1.000 0.3199543E+00 ( 8.706eV) occ=1.000 0.2585167E+00 ( 7.035eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.2524980E+00 ( 6.871eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 0.1034508E+00 ( 2.815eV) occ=1.000 -0.6859732E-01 ( -1.867eV) occ=1.000 -0.6859733E-01 ( -1.867eV) occ=1.000 -0.6859734E-01 ( -1.867eV) occ=1.000 -0.2300440E+00 ( -6.260eV) occ=1.000 Total BAND energy : -0.4561234260E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.34197 3.34197 -3.34197 ) - fixed 2 C ( 0.00000 0.00000 3.34197 ) - fixed 3 C ( 0.00000 3.34197 0.00000 ) - fixed 4 C ( 3.34197 0.00000 0.00000 ) - fixed 5 C ( -1.67099 -1.67099 -1.67099 ) - fixed 6 C ( 1.67099 1.67099 -1.67099 ) - fixed 7 C ( 1.67099 -1.67099 1.67099 ) - fixed 8 C ( -1.67099 1.67099 1.67099 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.29307 0.00000 0.00000 ) ( 0.00000 -3.29307 0.00000 ) ( 0.00000 0.00000 -3.29307 ) =================================================== |S| = 0.57038E+01 pressure = -.329E+01 au = -.969E+03 Mbar = -.969E+05 GPa = -.956E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19138 0.00000 0.00000 ) ( 0.00000 -0.19138 0.00000 ) ( 0.00000 0.00000 -0.19138 ) =================================================== |S| = 0.33148E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.556E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.12248 0.00000 0.00000 ) ( 0.00000 0.12248 0.00000 ) ( 0.00000 0.00000 0.12248 ) =================================================== |S| = 0.21214E+00 pressure = 0.122E+00 au = 0.360E+02 Mbar = 0.360E+04 GPa = 0.356E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12616 0.00000 0.00000 ) ( 0.00000 0.12616 0.00000 ) ( 0.00000 0.00000 0.12616 ) =================================================== |S| = 0.21851E+00 pressure = 0.126E+00 au = 0.371E+02 Mbar = 0.371E+04 GPa = 0.366E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66591 0.00000 0.00000 ) ( 0.00000 0.66591 0.00000 ) ( 0.00000 0.00000 0.66591 ) =================================================== |S| = 0.11534E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66591 0.00000 0.00000 ) ( 0.00000 0.66591 0.00000 ) ( 0.00000 0.00000 0.66591 ) =================================================== |S| = 0.11534E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57231 0.00000 0.00000 ) ( 0.00000 2.57231 0.00000 ) ( 0.00000 0.00000 2.57231 ) =================================================== |S| = 0.44554E+01 pressure = 0.257E+01 au = 0.757E+03 Mbar = 0.757E+05 GPa = 0.747E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00239 0.00000 0.00000 ) ( 0.00000 0.00239 0.00000 ) ( 0.00000 0.00000 0.00239 ) =================================================== |S| = 0.41470E-02 pressure = 0.239E-02 au = 0.704E+00 Mbar = 0.704E+02 GPa = 0.695E+06 atm dE/da = 0.00239 dE/db = 0.00239 dE/dc = 0.00239 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00005 0.00000 0.00000 ) ( 0.00000 -0.00005 0.00000 ) ( 0.00000 0.00000 -0.00005 ) =================================================== |S| = 0.92825E-04 pressure = -.536E-04 au = -.158E-01 Mbar = -.158E+01 GPa = -.156E+05 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.203264E+01 main loop : 0.709137E+01 epilogue : 0.230759E+00 total : 0.935477E+01 cputime/step: 0.244530E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.251694E+00 0.867911E-02 dot products : 0.142276E+01 0.490606E-01 geodesic : 0.864096E+00 0.297964E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.275252E+00 0.949144E-02 local pseudopotentials : 0.452304E-02 0.155967E-03 non-local pseudopotentials : 0.752633E+00 0.259528E-01 hartree potentials : 0.358462E-02 0.123608E-03 ion-ion interaction : 0.142445E+00 0.491190E-02 structure factors : 0.990125E-02 0.341422E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.407353E+00 0.140466E-01 queue fft : 0.309984E+01 0.106891E+00 queue fft (serial) : 0.173555E+01 0.598467E-01 queue fft (message passing): 0.129309E+01 0.445892E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:18 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -45.61234260 -6.7D-06 0.00239 0.00072 0.00027 0.00088 202.3 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 Fri Aug 27 10:40:18 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.458219E-05 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.458219E-05 ( 0.160000E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.458219E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.458219E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:20 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205774E+02 -0.15184E-06 0.89252E-05 20 -0.4561205783E+02 -0.91432E-07 0.14128E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:24 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205783E+02 ( -0.57015E+01/ion) total orbital energy: 0.5496314466E+01 ( 0.34352E+00/electron) hartree energy : 0.3830504864E+01 ( 0.23941E+00/electron) exc-corr energy : -0.1435497690E+02 ( -0.89719E+00/electron) ion-ion energy : -0.5163904770E+02 ( -0.64549E+01/ion) K.S. kinetic energy : 0.3306042848E+02 ( 0.20663E+01/electron) K.S. V_l energy : -0.1604956108E+02 ( -0.10031E+01/electron) K.S. V_nl energy : -0.4594055008E+00 ( -0.28713E-01/electron) K.S. V_Hart energy : 0.7661009728E+01 ( 0.47881E+00/electron) K.S. V_xc energy : -0.1871615716E+02 ( -0.11698E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337494485E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4387426E+00 ( 11.939eV) occ=1.000 0.4387426E+00 ( 11.939eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.2602263E+00 ( 7.081eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.2292909E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4387426E+00 ( 11.939eV) occ=1.000 0.4387426E+00 ( 11.939eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.2602263E+00 ( 7.081eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.2292909E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4387426E+00 ( 11.939eV) occ=1.000 0.4387426E+00 ( 11.939eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.2602263E+00 ( 7.081eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.2292909E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4387426E+00 ( 11.939eV) occ=1.000 0.4387426E+00 ( 11.939eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.3216469E+00 ( 8.753eV) occ=1.000 0.2602263E+00 ( 7.081eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.2541548E+00 ( 6.916eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 0.1048366E+00 ( 2.853eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.6739275E-01 ( -1.834eV) occ=1.000 -0.2292909E+00 ( -6.239eV) occ=1.000 Total BAND energy : -0.4561205783E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.134454E+01 main loop : 0.480495E+01 epilogue : 0.230175E+00 total : 0.637966E+01 cputime/step: 0.184806E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.222292E+00 0.854968E-02 dot products : 0.116844E+01 0.449401E-01 geodesic : 0.771905E+00 0.296887E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.240304E+00 0.924247E-02 local pseudopotentials : 0.423193E-03 0.162767E-04 non-local pseudopotentials : 0.498273E+00 0.191644E-01 hartree potentials : 0.332355E-02 0.127829E-03 ion-ion interaction : 0.334008E-01 0.128465E-02 structure factors : 0.762320E-02 0.293200E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.361616E+00 0.139083E-01 queue fft : 0.279557E+01 0.107522E+00 queue fft (serial) : 0.156502E+01 0.601931E-01 queue fft (message passing): 0.116656E+01 0.448678E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:25 2010 <<< Line search: step= 1.00 grad=-5.5D-05 hess= 3.4D-04 energy= -45.612058 mode=bracket new step= 0.08 predicted energy= -45.612345 -------- 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 C 6.0000 1.76833125 1.76833131 1.76833130 2 C 6.0000 -0.00000001 0.00000000 1.76833131 3 C 6.0000 0.00000002 1.76833129 0.00000000 4 C 6.0000 1.76833123 0.00000002 -0.00000001 5 C 6.0000 2.65249687 2.65249697 2.65249695 6 C 6.0000 0.88416562 0.88416565 2.65249696 7 C 6.0000 0.88416565 2.65249695 0.88416565 8 C 6.0000 2.65249686 0.88416568 0.88416564 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.537 0.000 0.000 > a2=< 0.000 3.537 0.000 > a3=< 0.000 0.000 3.537 > a= 3.537 b= 3.537 c= 3.537 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.2 reciprocal lattice vectors in a.u. b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:40:25 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.683 0.000 0.000 > a2=< 0.000 6.683 0.000 > a3=< 0.000 0.000 6.683 > reciprocal: b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > lattice: a= 6.683 b= 6.683 c= 6.683 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 298.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2968 waves 1484 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:27 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561234675E+02 -0.16797E-06 0.77550E-05 20 -0.4561234684E+02 -0.96874E-07 0.12190E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:32 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561234684E+02 ( -0.57015E+01/ion) total orbital energy: 0.5451273432E+01 ( 0.34070E+00/electron) hartree energy : 0.3837013797E+01 ( 0.23981E+00/electron) exc-corr energy : -0.1434451487E+02 ( -0.89653E+00/electron) ion-ion energy : -0.5158437907E+02 ( -0.64480E+01/ion) K.S. kinetic energy : 0.3302004456E+02 ( 0.20638E+01/electron) K.S. V_l energy : -0.1608577220E+02 ( -0.10054E+01/electron) K.S. V_nl energy : -0.4547390601E+00 ( -0.28421E-01/electron) K.S. V_Hart energy : 0.7674027594E+01 ( 0.47963E+00/electron) K.S. V_xc energy : -0.1870228746E+02 ( -0.11689E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8349101734E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4367982E+00 ( 11.886eV) occ=1.000 0.4367981E+00 ( 11.886eV) occ=1.000 0.3200925E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.2586555E+00 ( 7.038eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 -0.6849923E-01 ( -1.864eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.6849925E-01 ( -1.864eV) occ=1.000 -0.2299821E+00 ( -6.258eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4367982E+00 ( 11.886eV) occ=1.000 0.4367981E+00 ( 11.886eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.2586555E+00 ( 7.038eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.1035641E+00 ( 2.818eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 -0.6849923E-01 ( -1.864eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.2299821E+00 ( -6.258eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4367982E+00 ( 11.886eV) occ=1.000 0.4367981E+00 ( 11.886eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.2586555E+00 ( 7.038eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.1035641E+00 ( 2.818eV) occ=1.000 0.1035641E+00 ( 2.818eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.2299821E+00 ( -6.258eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4367982E+00 ( 11.886eV) occ=1.000 0.4367981E+00 ( 11.886eV) occ=1.000 0.3200925E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.3200924E+00 ( 8.710eV) occ=1.000 0.2586555E+00 ( 7.038eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.2526318E+00 ( 6.875eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 0.1035640E+00 ( 2.818eV) occ=1.000 -0.6849922E-01 ( -1.864eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.6849924E-01 ( -1.864eV) occ=1.000 -0.2299821E+00 ( -6.258eV) occ=1.000 Total BAND energy : -0.4561234684E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.34166 3.34166 -3.34166 ) - fixed 2 C ( 0.00000 0.00000 3.34166 ) - fixed 3 C ( 0.00000 3.34166 0.00000 ) - fixed 4 C ( 3.34166 0.00000 0.00000 ) - fixed 5 C ( -1.67083 -1.67083 -1.67083 ) - fixed 6 C ( 1.67083 1.67083 -1.67083 ) - fixed 7 C ( 1.67083 -1.67083 1.67083 ) - fixed 8 C ( -1.67083 1.67083 1.67083 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.29378 0.00000 0.00000 ) ( 0.00000 -3.29378 0.00000 ) ( 0.00000 0.00000 -3.29377 ) =================================================== |S| = 0.57050E+01 pressure = -.329E+01 au = -.969E+03 Mbar = -.969E+05 GPa = -.956E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19137 0.00000 0.00000 ) ( 0.00000 -0.19137 0.00000 ) ( 0.00000 0.00000 -0.19137 ) =================================================== |S| = 0.33147E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.556E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.12227 0.00000 0.00000 ) ( 0.00000 0.12227 0.00000 ) ( 0.00000 0.00000 0.12227 ) =================================================== |S| = 0.21177E+00 pressure = 0.122E+00 au = 0.360E+02 Mbar = 0.360E+04 GPa = 0.355E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12629 0.00000 0.00000 ) ( 0.00000 0.12629 0.00000 ) ( 0.00000 0.00000 0.12629 ) =================================================== |S| = 0.21874E+00 pressure = 0.126E+00 au = 0.372E+02 Mbar = 0.372E+04 GPa = 0.367E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66601 0.00000 0.00000 ) ( 0.00000 0.66601 0.00000 ) ( 0.00000 0.00000 0.66601 ) =================================================== |S| = 0.11536E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66601 0.00000 0.00000 ) ( 0.00000 0.66601 0.00000 ) ( 0.00000 0.00000 0.66601 ) =================================================== |S| = 0.11536E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57279 0.00000 0.00000 ) ( 0.00000 2.57279 0.00000 ) ( 0.00000 0.00000 2.57279 ) =================================================== |S| = 0.44562E+01 pressure = 0.257E+01 au = 0.757E+03 Mbar = 0.757E+05 GPa = 0.747E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00221 0.00000 0.00000 ) ( 0.00000 0.00221 0.00000 ) ( 0.00000 0.00000 0.00221 ) =================================================== |S| = 0.38300E-02 pressure = 0.221E-02 au = 0.651E+00 Mbar = 0.651E+02 GPa = 0.642E+06 atm dE/da = 0.00221 dE/db = 0.00221 dE/dc = 0.00221 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00005 0.00000 0.00000 ) ( 0.00000 -0.00005 0.00000 ) ( 0.00000 0.00000 -0.00005 ) =================================================== |S| = 0.85745E-04 pressure = -.495E-04 au = -.146E-01 Mbar = -.146E+01 GPa = -.144E+05 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.186059E+01 main loop : 0.670521E+01 epilogue : 0.230399E+00 total : 0.879620E+01 cputime/step: 0.248341E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.234887E+00 0.869953E-02 dot products : 0.132133E+01 0.489382E-01 geodesic : 0.790586E+00 0.292810E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.257238E+00 0.952733E-02 local pseudopotentials : 0.438714E-02 0.162487E-03 non-local pseudopotentials : 0.716368E+00 0.265322E-01 hartree potentials : 0.353527E-02 0.130936E-03 ion-ion interaction : 0.143114E+00 0.530053E-02 structure factors : 0.935885E-02 0.346624E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.379911E+00 0.140708E-01 queue fft : 0.288133E+01 0.106716E+00 queue fft (serial) : 0.161255E+01 0.597239E-01 queue fft (message passing): 0.120247E+01 0.445359E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:34 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -45.61234684 -4.2D-06 0.00221 0.00067 0.00019 0.00063 217.5 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 Fri Aug 27 10:40:34 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.457977E-05 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.457977E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.457977E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.457977E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:35 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205775E+02 -0.14232E-06 0.85996E-05 20 -0.4561205784E+02 -0.84251E-07 0.13006E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:40 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205784E+02 ( -0.57015E+01/ion) total orbital energy: 0.5499446971E+01 ( 0.34372E+00/electron) hartree energy : 0.3830066917E+01 ( 0.23938E+00/electron) exc-corr energy : -0.1435571511E+02 ( -0.89723E+00/electron) ion-ion energy : -0.5164285726E+02 ( -0.64554E+01/ion) K.S. kinetic energy : 0.3306338523E+02 ( 0.20665E+01/electron) K.S. V_l energy : -0.1604710038E+02 ( -0.10029E+01/electron) K.S. V_nl energy : -0.4598372305E+00 ( -0.28740E-01/electron) K.S. V_Hart energy : 0.7660133834E+01 ( 0.47876E+00/electron) K.S. V_xc energy : -0.1871713448E+02 ( -0.11698E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8336695734E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4388760E+00 ( 11.943eV) occ=1.000 0.4388760E+00 ( 11.943eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.2603356E+00 ( 7.084eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 -0.6731555E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.2292423E+00 ( -6.238eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4388760E+00 ( 11.943eV) occ=1.000 0.4388760E+00 ( 11.943eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.2603356E+00 ( 7.084eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 -0.6731555E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.2292423E+00 ( -6.238eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4388760E+00 ( 11.943eV) occ=1.000 0.4388760E+00 ( 11.943eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.2603356E+00 ( 7.084eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 -0.6731555E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.2292423E+00 ( -6.238eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4388760E+00 ( 11.943eV) occ=1.000 0.4388760E+00 ( 11.943eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.3217557E+00 ( 8.755eV) occ=1.000 0.2603356E+00 ( 7.084eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.2542602E+00 ( 6.919eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 0.1049258E+00 ( 2.855eV) occ=1.000 -0.6731555E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.6731556E-01 ( -1.832eV) occ=1.000 -0.2292423E+00 ( -6.238eV) occ=1.000 Total BAND energy : -0.4561205784E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.136442E+01 main loop : 0.475978E+01 epilogue : 0.230532E+00 total : 0.635473E+01 cputime/step: 0.183069E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.220776E+00 0.849138E-02 dot products : 0.115986E+01 0.446099E-01 geodesic : 0.764226E+00 0.293933E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.238841E+00 0.918620E-02 local pseudopotentials : 0.403881E-03 0.155339E-04 non-local pseudopotentials : 0.499161E+00 0.191985E-01 hartree potentials : 0.326371E-02 0.125527E-03 ion-ion interaction : 0.332479E-01 0.127877E-02 structure factors : 0.756216E-02 0.290852E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.358294E+00 0.137805E-01 queue fft : 0.276891E+01 0.106496E+00 queue fft (serial) : 0.154944E+01 0.595940E-01 queue fft (message passing): 0.115687E+01 0.444949E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:40 2010 <<< Line search: step= 1.00 grad=-5.0D-05 hess= 3.4D-04 energy= -45.612058 mode=bracket new step= 0.07 predicted energy= -45.612349 -------- 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 C 6.0000 1.76818307 1.76818313 1.76818312 2 C 6.0000 -0.00000001 0.00000000 1.76818313 3 C 6.0000 0.00000002 1.76818311 0.00000000 4 C 6.0000 1.76818306 0.00000002 -0.00000001 5 C 6.0000 2.65227461 2.65227470 2.65227468 6 C 6.0000 0.88409153 0.88409156 2.65227469 7 C 6.0000 0.88409156 2.65227468 0.88409156 8 C 6.0000 2.65227460 0.88409159 0.88409155 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.536 0.000 0.000 > a2=< 0.000 3.536 0.000 > a3=< 0.000 0.000 3.536 > a= 3.536 b= 3.536 c= 3.536 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.2 reciprocal lattice vectors in a.u. b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:40:40 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.683 0.000 0.000 > a2=< 0.000 6.683 0.000 > a3=< 0.000 0.000 6.683 > reciprocal: b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > lattice: a= 6.683 b= 6.683 c= 6.683 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 298.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:42 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561203658E+02 -0.12125E-06 0.72294E-05 20 -0.4561203666E+02 -0.74068E-07 0.12332E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:46 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561203666E+02 ( -0.57015E+01/ion) total orbital energy: 0.5455046359E+01 ( 0.34094E+00/electron) hartree energy : 0.3836413143E+01 ( 0.23978E+00/electron) exc-corr energy : -0.1434527712E+02 ( -0.89658E+00/electron) ion-ion energy : -0.5158870194E+02 ( -0.64486E+01/ion) K.S. kinetic energy : 0.3302231368E+02 ( 0.20639E+01/electron) K.S. V_l energy : -0.1608233906E+02 ( -0.10051E+01/electron) K.S. V_nl energy : -0.4544453562E+00 ( -0.28403E-01/electron) K.S. V_Hart energy : 0.7672826285E+01 ( 0.47955E+00/electron) K.S. V_xc energy : -0.1870330919E+02 ( -0.11690E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8348072636E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4369849E+00 ( 11.891eV) occ=1.000 0.4369849E+00 ( 11.891eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.2587855E+00 ( 7.042eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 -0.6840921E-01 ( -1.862eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.6840923E-01 ( -1.862eV) occ=1.000 -0.2299300E+00 ( -6.257eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4369849E+00 ( 11.891eV) occ=1.000 0.4369849E+00 ( 11.891eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.2587855E+00 ( 7.042eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 -0.6840921E-01 ( -1.862eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.2299300E+00 ( -6.257eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4369849E+00 ( 11.891eV) occ=1.000 0.4369849E+00 ( 11.891eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.2587855E+00 ( 7.042eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.2299300E+00 ( -6.257eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4369849E+00 ( 11.891eV) occ=1.000 0.4369849E+00 ( 11.891eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.3202134E+00 ( 8.714eV) occ=1.000 0.2587855E+00 ( 7.042eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.2527662E+00 ( 6.878eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 0.1036623E+00 ( 2.821eV) occ=1.000 -0.6840921E-01 ( -1.862eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.6840922E-01 ( -1.862eV) occ=1.000 -0.2299300E+00 ( -6.257eV) occ=1.000 Total BAND energy : -0.4561203666E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.34138 3.34138 -3.34138 ) - fixed 2 C ( 0.00000 0.00000 3.34138 ) - fixed 3 C ( 0.00000 3.34138 0.00000 ) - fixed 4 C ( 3.34138 0.00000 0.00000 ) - fixed 5 C ( -1.67069 -1.67069 -1.67069 ) - fixed 6 C ( 1.67069 1.67069 -1.67069 ) - fixed 7 C ( 1.67069 -1.67069 1.67069 ) - fixed 8 C ( -1.67069 1.67069 1.67069 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.29428 0.00000 0.00000 ) ( 0.00000 -3.29428 0.00000 ) ( 0.00000 0.00000 -3.29428 ) =================================================== |S| = 0.57059E+01 pressure = -.329E+01 au = -.969E+03 Mbar = -.969E+05 GPa = -.957E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19136 0.00000 0.00000 ) ( 0.00000 -0.19136 0.00000 ) ( 0.00000 0.00000 -0.19136 ) =================================================== |S| = 0.33144E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.556E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.12209 0.00000 0.00000 ) ( 0.00000 0.12209 0.00000 ) ( 0.00000 0.00000 0.12209 ) =================================================== |S| = 0.21147E+00 pressure = 0.122E+00 au = 0.359E+02 Mbar = 0.359E+04 GPa = 0.355E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12633 0.00000 0.00000 ) ( 0.00000 0.12633 0.00000 ) ( 0.00000 0.00000 0.12633 ) =================================================== |S| = 0.21881E+00 pressure = 0.126E+00 au = 0.372E+02 Mbar = 0.372E+04 GPa = 0.367E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66610 0.00000 0.00000 ) ( 0.00000 0.66610 0.00000 ) ( 0.00000 0.00000 0.66610 ) =================================================== |S| = 0.11537E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66610 0.00000 0.00000 ) ( 0.00000 0.66610 0.00000 ) ( 0.00000 0.00000 0.66610 ) =================================================== |S| = 0.11537E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.193E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57322 0.00000 0.00000 ) ( 0.00000 2.57322 0.00000 ) ( 0.00000 0.00000 2.57322 ) =================================================== |S| = 0.44570E+01 pressure = 0.257E+01 au = 0.757E+03 Mbar = 0.757E+05 GPa = 0.747E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00212 0.00000 0.00000 ) ( 0.00000 0.00212 0.00000 ) ( 0.00000 0.00000 0.00212 ) =================================================== |S| = 0.36662E-02 pressure = 0.212E-02 au = 0.623E+00 Mbar = 0.623E+02 GPa = 0.615E+06 atm dE/da = 0.00212 dE/db = 0.00212 dE/dc = 0.00212 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00005 0.00000 0.00000 ) ( 0.00000 -0.00005 0.00000 ) ( 0.00000 0.00000 -0.00005 ) =================================================== |S| = 0.82093E-04 pressure = -.474E-04 au = -.139E-01 Mbar = -.139E+01 GPa = -.138E+05 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.175915E+01 main loop : 0.653359E+01 epilogue : 0.230382E+00 total : 0.852312E+01 cputime/step: 0.251292E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.226415E+00 0.870828E-02 dot products : 0.128507E+01 0.494259E-01 geodesic : 0.765398E+00 0.294384E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.247749E+00 0.952880E-02 local pseudopotentials : 0.449991E-02 0.173074E-03 non-local pseudopotentials : 0.694409E+00 0.267080E-01 hartree potentials : 0.335359E-02 0.128984E-03 ion-ion interaction : 0.142958E+00 0.549837E-02 structure factors : 0.909587E-02 0.349841E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.369031E+00 0.141935E-01 queue fft : 0.277497E+01 0.106730E+00 queue fft (serial) : 0.155269E+01 0.597190E-01 queue fft (message passing): 0.115886E+01 0.445716E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:48 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -45.61203666 3.1D-04 0.00212 0.00064 0.00017 0.00056 232.4 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 Fri Aug 27 10:40:48 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:50 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205775E+02 -0.94611E-07 0.58028E-05 20 -0.4561205780E+02 -0.58967E-07 0.97658E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:55 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205780E+02 ( -0.57015E+01/ion) total orbital energy: 0.5494751455E+01 ( 0.34342E+00/electron) hartree energy : 0.3830732310E+01 ( 0.23942E+00/electron) exc-corr energy : -0.1435461055E+02 ( -0.89716E+00/electron) ion-ion energy : -0.5163713810E+02 ( -0.64546E+01/ion) K.S. kinetic energy : 0.3305902385E+02 ( 0.20662E+01/electron) K.S. V_l energy : -0.1605081138E+02 ( -0.10032E+01/electron) K.S. V_nl energy : -0.4592539311E+00 ( -0.28703E-01/electron) K.S. V_Hart energy : 0.7661464620E+01 ( 0.47884E+00/electron) K.S. V_xc energy : -0.1871567170E+02 ( -0.11697E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337896642E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4386760E+00 ( 11.937eV) occ=1.000 0.4386760E+00 ( 11.937eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.2601717E+00 ( 7.080eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 -0.6743122E-01 ( -1.835eV) occ=1.000 -0.6743122E-01 ( -1.835eV) occ=1.000 -0.6743123E-01 ( -1.835eV) occ=1.000 -0.2293151E+00 ( -6.240eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4386760E+00 ( 11.937eV) occ=1.000 0.4386760E+00 ( 11.937eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.2601717E+00 ( 7.080eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 -0.6743122E-01 ( -1.835eV) occ=1.000 -0.6743122E-01 ( -1.835eV) occ=1.000 -0.6743123E-01 ( -1.835eV) occ=1.000 -0.2293151E+00 ( -6.240eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4386760E+00 ( 11.937eV) occ=1.000 0.4386760E+00 ( 11.937eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.2601717E+00 ( 7.080eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 -0.6743122E-01 ( -1.835eV) occ=1.000 -0.6743123E-01 ( -1.835eV) occ=1.000 -0.6743123E-01 ( -1.835eV) occ=1.000 -0.2293151E+00 ( -6.240eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4386760E+00 ( 11.937eV) occ=1.000 0.4386760E+00 ( 11.937eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.3215926E+00 ( 8.751eV) occ=1.000 0.2601717E+00 ( 7.080eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.2541022E+00 ( 6.915eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 0.1047922E+00 ( 2.852eV) occ=1.000 -0.6743122E-01 ( -1.835eV) occ=1.000 -0.6743122E-01 ( -1.835eV) occ=1.000 -0.6743123E-01 ( -1.835eV) occ=1.000 -0.2293151E+00 ( -6.240eV) occ=1.000 Total BAND energy : -0.4561205780E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.128710E+01 main loop : 0.483177E+01 epilogue : 0.248203E+00 total : 0.636708E+01 cputime/step: 0.185837E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.224105E+00 0.861941E-02 dot products : 0.113589E+01 0.436882E-01 geodesic : 0.776694E+00 0.298728E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.242322E+00 0.932008E-02 local pseudopotentials : 0.377893E-03 0.145344E-04 non-local pseudopotentials : 0.499462E+00 0.192101E-01 hartree potentials : 0.349903E-02 0.134578E-03 ion-ion interaction : 0.343962E-01 0.132293E-02 structure factors : 0.760460E-02 0.292485E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.364416E+00 0.140160E-01 queue fft : 0.280986E+01 0.108071E+00 queue fft (serial) : 0.157312E+01 0.605047E-01 queue fft (message passing): 0.117300E+01 0.451153E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:55 2010 <<< Line search: step= 0.50 grad=-8.0D-05 hess= 7.5D-05 energy= -45.612058 mode=accept new step= 0.50 predicted energy= -45.612058 -------- 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 C 6.0000 1.76652452 1.76652454 1.76652453 2 C 6.0000 0.00000000 0.00000000 1.76652453 3 C 6.0000 0.00000001 1.76652453 0.00000000 4 C 6.0000 1.76652452 0.00000001 0.00000000 5 C 6.0000 2.64978679 2.64978680 2.64978680 6 C 6.0000 0.88326226 0.88326227 2.64978680 7 C 6.0000 0.88326227 2.64978680 0.88326227 8 C 6.0000 2.64978678 0.88326227 0.88326226 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.533 0.000 0.000 > a2=< 0.000 3.533 0.000 > a3=< 0.000 0.000 3.533 > a= 3.533 b= 3.533 c= 3.533 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:40:55 2010 <<< ================ input data ======================== input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:40:56 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205783E+02 -0.22342E-07 0.16863E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:40:57 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205783E+02 ( -0.57015E+01/ion) total orbital energy: 0.5494754952E+01 ( 0.34342E+00/electron) hartree energy : 0.3830736185E+01 ( 0.23942E+00/electron) exc-corr energy : -0.1435461248E+02 ( -0.89716E+00/electron) ion-ion energy : -0.5163713810E+02 ( -0.64546E+01/ion) K.S. kinetic energy : 0.3305904678E+02 ( 0.20662E+01/electron) K.S. V_l energy : -0.1605082063E+02 ( -0.10032E+01/electron) K.S. V_nl energy : -0.4592695821E+00 ( -0.28704E-01/electron) K.S. V_Hart energy : 0.7661472371E+01 ( 0.47884E+00/electron) K.S. V_xc energy : -0.1871567399E+02 ( -0.11697E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337896737E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4386761E+00 ( 11.937eV) occ=1.000 0.4386761E+00 ( 11.937eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.2601718E+00 ( 7.080eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.2293150E+00 ( -6.240eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4386761E+00 ( 11.937eV) occ=1.000 0.4386761E+00 ( 11.937eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.2601718E+00 ( 7.080eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.2293150E+00 ( -6.240eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4386761E+00 ( 11.937eV) occ=1.000 0.4386761E+00 ( 11.937eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.2601718E+00 ( 7.080eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.2293149E+00 ( -6.240eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4386761E+00 ( 11.937eV) occ=1.000 0.4386761E+00 ( 11.937eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.3215927E+00 ( 8.751eV) occ=1.000 0.2601718E+00 ( 7.080eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.2541023E+00 ( 6.915eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 0.1047923E+00 ( 2.852eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.6743111E-01 ( -1.835eV) occ=1.000 -0.2293150E+00 ( -6.240eV) occ=1.000 Total BAND energy : -0.4561205783E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33825 3.33825 -3.33825 ) - fixed 2 C ( 0.00000 0.00000 3.33825 ) - fixed 3 C ( 0.00000 3.33825 0.00000 ) - fixed 4 C ( 3.33825 0.00000 0.00000 ) - fixed 5 C ( -1.66912 -1.66912 -1.66912 ) - fixed 6 C ( 1.66912 1.66912 -1.66912 ) - fixed 7 C ( 1.66912 -1.66912 1.66912 ) - fixed 8 C ( -1.66912 1.66912 1.66912 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.30104 0.00000 0.00000 ) ( 0.00000 -3.30104 0.00000 ) ( 0.00000 0.00000 -3.30104 ) =================================================== |S| = 0.57176E+01 pressure = -.330E+01 au = -.971E+03 Mbar = -.971E+05 GPa = -.958E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19125 0.00000 0.00000 ) ( 0.00000 -0.19125 0.00000 ) ( 0.00000 0.00000 -0.19125 ) =================================================== |S| = 0.33126E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.555E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11992 0.00000 0.00000 ) ( 0.00000 0.11992 0.00000 ) ( 0.00000 0.00000 0.11992 ) =================================================== |S| = 0.20771E+00 pressure = 0.120E+00 au = 0.353E+02 Mbar = 0.353E+04 GPa = 0.348E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12728 0.00000 0.00000 ) ( 0.00000 0.12728 0.00000 ) ( 0.00000 0.00000 0.12728 ) =================================================== |S| = 0.22045E+00 pressure = 0.127E+00 au = 0.374E+02 Mbar = 0.374E+04 GPa = 0.370E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66717 0.00000 0.00000 ) ( 0.00000 0.66717 0.00000 ) ( 0.00000 0.00000 0.66717 ) =================================================== |S| = 0.11556E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66717 0.00000 0.00000 ) ( 0.00000 0.66717 0.00000 ) ( 0.00000 0.00000 0.66717 ) =================================================== |S| = 0.11556E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57806 0.00000 0.00000 ) ( 0.00000 2.57806 0.00000 ) ( 0.00000 0.00000 2.57806 ) =================================================== |S| = 0.44653E+01 pressure = 0.258E+01 au = 0.759E+03 Mbar = 0.759E+05 GPa = 0.749E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00013 0.00000 0.00000 ) ( 0.00000 0.00013 0.00000 ) ( 0.00000 0.00000 0.00013 ) =================================================== |S| = 0.22878E-03 pressure = 0.132E-03 au = 0.389E-01 Mbar = 0.389E+01 GPa = 0.384E+05 atm dE/da = 0.00013 dE/db = 0.00013 dE/dc = 0.00013 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.51324E-05 pressure = -.296E-05 au = -.872E-03 Mbar = -.872E-01 GPa = -.860E+03 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.111892E+01 main loop : 0.247825E+01 epilogue : 0.231863E+00 total : 0.382904E+01 cputime/step: 0.619563E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.409949E-01 0.102487E-01 dot products : 0.278372E+00 0.695930E-01 geodesic : 0.519302E-01 0.129825E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.462039E-01 0.115510E-01 local pseudopotentials : 0.439429E-02 0.109857E-02 non-local pseudopotentials : 0.287088E+00 0.717720E-01 hartree potentials : 0.633000E-03 0.158250E-03 ion-ion interaction : 0.129060E+00 0.322649E-01 structure factors : 0.307295E-02 0.768238E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.763940E-01 0.190985E-01 queue fft : 0.432843E+00 0.108211E+00 queue fft (serial) : 0.241548E+00 0.603871E-01 queue fft (message passing): 0.181262E+00 0.453156E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:40:59 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -45.61205783 -2.1D-05 0.00013 0.00004 0.00189 0.00627 242.6 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 Fri Aug 27 10:40:59 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:41:00 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205789E+02 -0.48974E-07 0.12446E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:41:01 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205789E+02 ( -0.57015E+01/ion) total orbital energy: 0.5497738064E+01 ( 0.34361E+00/electron) hartree energy : 0.3830729540E+01 ( 0.23942E+00/electron) exc-corr energy : -0.1435537558E+02 ( -0.89721E+00/electron) ion-ion energy : -0.5164036502E+02 ( -0.64550E+01/ion) K.S. kinetic energy : 0.3306207091E+02 ( 0.20664E+01/electron) K.S. V_l energy : -0.1604978618E+02 ( -0.10031E+01/electron) K.S. V_nl energy : -0.4593315597E+00 ( -0.28708E-01/electron) K.S. V_Hart energy : 0.7661459080E+01 ( 0.47884E+00/electron) K.S. V_xc energy : -0.1871667418E+02 ( -0.11698E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337146491E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4388016E+00 ( 11.940eV) occ=1.000 0.4388016E+00 ( 11.940eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.2602748E+00 ( 7.082eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 -0.6735642E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.2292655E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4388016E+00 ( 11.940eV) occ=1.000 0.4388016E+00 ( 11.940eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.2602748E+00 ( 7.082eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.2292655E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4388016E+00 ( 11.940eV) occ=1.000 0.4388016E+00 ( 11.940eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.2602748E+00 ( 7.082eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.2292655E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4388016E+00 ( 11.940eV) occ=1.000 0.4388016E+00 ( 11.940eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.3216960E+00 ( 8.754eV) occ=1.000 0.2602748E+00 ( 7.082eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.2542019E+00 ( 6.917eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 0.1048774E+00 ( 2.854eV) occ=1.000 -0.6735642E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.6735643E-01 ( -1.833eV) occ=1.000 -0.2292655E+00 ( -6.239eV) occ=1.000 Total BAND energy : -0.4561205789E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.142292E+01 main loop : 0.107714E+01 epilogue : 0.232289E+00 total : 0.273235E+01 cputime/step: 0.179524E+00 ( 6 evalulations, 2 linesearches) Time spent doing total step FFTs : 0.518753E-01 0.864589E-02 dot products : 0.218945E+00 0.364908E-01 geodesic : 0.123714E+00 0.206190E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.556259E-01 0.927099E-02 local pseudopotentials : 0.430107E-03 0.716845E-04 non-local pseudopotentials : 0.124618E+00 0.207697E-01 hartree potentials : 0.794888E-03 0.132481E-03 ion-ion interaction : 0.167551E-01 0.279252E-02 structure factors : 0.210357E-02 0.350595E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.924099E-01 0.154017E-01 queue fft : 0.643603E+00 0.107267E+00 queue fft (serial) : 0.359427E+00 0.599045E-01 queue fft (message passing): 0.269431E+00 0.449052E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:41:01 2010 <<< Line search: step= 1.00 grad=-1.7D-07 hess= 9.8D-08 energy= -45.612058 mode=accept new step= 1.00 predicted energy= -45.612058 -------- 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 C 6.0000 1.76641414 1.76641415 1.76641414 2 C 6.0000 0.00000000 0.00000000 1.76641414 3 C 6.0000 0.00000000 1.76641414 0.00000000 4 C 6.0000 1.76641414 0.00000000 0.00000000 5 C 6.0000 2.64962121 2.64962122 2.64962122 6 C 6.0000 0.88320707 0.88320707 2.64962122 7 C 6.0000 0.88320707 2.64962122 0.88320707 8 C 6.0000 2.64962121 0.88320708 0.88320707 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.533 0.000 0.000 > a2=< 0.000 3.533 0.000 > a3=< 0.000 0.000 3.533 > a= 3.533 b= 3.533 c= 3.533 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:41:01 2010 <<< ================ input data ======================== input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 4 weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.235 0.235 0.235> weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.235 0.235 0.235> weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.235 -0.235 0.235> weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.235 0.235 -0.235> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:41:02 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4561205792E+02 -0.21964E-07 0.19869E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:41:03 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4561205792E+02 ( -0.57015E+01/ion) total orbital energy: 0.5497711916E+01 ( 0.34361E+00/electron) hartree energy : 0.3830700519E+01 ( 0.23942E+00/electron) exc-corr energy : -0.1435536354E+02 ( -0.89721E+00/electron) ion-ion energy : -0.5164036502E+02 ( -0.64550E+01/ion) K.S. kinetic energy : 0.3306203914E+02 ( 0.20664E+01/electron) K.S. V_l energy : -0.1604969095E+02 ( -0.10031E+01/electron) K.S. V_nl energy : -0.4593780671E+00 ( -0.28711E-01/electron) K.S. V_Hart energy : 0.7661401038E+01 ( 0.47884E+00/electron) K.S. V_xc energy : -0.1871665925E+02 ( -0.11698E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8337152802E+00 Brillouin zone point: 1 weight= 0.250000 k =< 0.250 0.250 0.250> . =< 0.235 0.235 0.235> orbital energies: 0.4388006E+00 ( 11.940eV) occ=1.000 0.4388006E+00 ( 11.940eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.2602740E+00 ( 7.082eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735717E-01 ( -1.833eV) occ=1.000 -0.2292661E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 2 weight= 0.250000 k =< -0.250 0.250 0.250> . =< -0.235 0.235 0.235> orbital energies: 0.4388006E+00 ( 11.940eV) occ=1.000 0.4388006E+00 ( 11.940eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.2602740E+00 ( 7.082eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735717E-01 ( -1.833eV) occ=1.000 -0.2292661E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 3 weight= 0.250000 k =< 0.250 -0.250 0.250> . =< 0.235 -0.235 0.235> orbital energies: 0.4388006E+00 ( 11.940eV) occ=1.000 0.4388006E+00 ( 11.940eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.2602740E+00 ( 7.082eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.2292661E+00 ( -6.239eV) occ=1.000 Brillouin zone point: 4 weight= 0.250000 k =< 0.250 0.250 -0.250> . =< 0.235 0.235 -0.235> orbital energies: 0.4388006E+00 ( 11.940eV) occ=1.000 0.4388006E+00 ( 11.940eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.3216951E+00 ( 8.754eV) occ=1.000 0.2602740E+00 ( 7.082eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.2542011E+00 ( 6.917eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 0.1048766E+00 ( 2.854eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.6735716E-01 ( -1.833eV) occ=1.000 -0.2292661E+00 ( -6.239eV) occ=1.000 Total BAND energy : -0.4561205792E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33804 3.33804 -3.33804 ) - fixed 2 C ( 0.00000 0.00000 3.33804 ) - fixed 3 C ( 0.00000 3.33804 0.00000 ) - fixed 4 C ( 3.33804 0.00000 0.00000 ) - fixed 5 C ( -1.66902 -1.66902 -1.66902 ) - fixed 6 C ( 1.66902 1.66902 -1.66902 ) - fixed 7 C ( 1.66902 -1.66902 1.66902 ) - fixed 8 C ( -1.66902 1.66902 1.66902 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.30154 0.00000 0.00000 ) ( 0.00000 -3.30154 0.00000 ) ( 0.00000 0.00000 -3.30154 ) =================================================== |S| = 0.57184E+01 pressure = -.330E+01 au = -.971E+03 Mbar = -.971E+05 GPa = -.959E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19127 0.00000 0.00000 ) ( 0.00000 -0.19127 0.00000 ) ( 0.00000 0.00000 -0.19127 ) =================================================== |S| = 0.33128E+00 pressure = -.191E+00 au = -.563E+02 Mbar = -.563E+04 GPa = -.555E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11980 0.00000 0.00000 ) ( 0.00000 0.11980 0.00000 ) ( 0.00000 0.00000 0.11980 ) =================================================== |S| = 0.20750E+00 pressure = 0.120E+00 au = 0.352E+02 Mbar = 0.352E+04 GPa = 0.348E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.12732 0.00000 0.00000 ) ( 0.00000 0.12732 0.00000 ) ( 0.00000 0.00000 0.12732 ) =================================================== |S| = 0.22052E+00 pressure = 0.127E+00 au = 0.375E+02 Mbar = 0.375E+04 GPa = 0.370E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66725 0.00000 0.00000 ) ( 0.00000 0.66725 0.00000 ) ( 0.00000 0.00000 0.66725 ) =================================================== |S| = 0.11557E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66725 0.00000 0.00000 ) ( 0.00000 0.66725 0.00000 ) ( 0.00000 0.00000 0.66725 ) =================================================== |S| = 0.11557E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57838 0.00000 0.00000 ) ( 0.00000 2.57838 0.00000 ) ( 0.00000 0.00000 2.57838 ) =================================================== |S| = 0.44659E+01 pressure = 0.258E+01 au = 0.759E+03 Mbar = 0.759E+05 GPa = 0.749E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00007 0.00000 0.00000 ) ( 0.00000 -0.00007 0.00000 ) ( 0.00000 0.00000 -0.00007 ) =================================================== |S| = 0.11410E-03 pressure = -.659E-04 au = -.194E-01 Mbar = -.194E+01 GPa = -.191E+05 atm dE/da = -0.00007 dE/db = -0.00007 dE/dc = -0.00007 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.25601E-05 pressure = 0.148E-05 au = 0.435E-03 Mbar = 0.435E-01 GPa = 0.429E+03 atm Writing Crystallographic Information File:./perm/diamond222.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.894624E+00 main loop : 0.262011E+01 epilogue : 0.230877E+00 total : 0.374562E+01 cputime/step: 0.524023E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.488560E-01 0.977120E-02 dot products : 0.303004E+00 0.606009E-01 geodesic : 0.686278E-01 0.137256E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.548680E-01 0.109736E-01 local pseudopotentials : 0.461507E-02 0.923014E-03 non-local pseudopotentials : 0.303131E+00 0.606262E-01 hartree potentials : 0.711203E-03 0.142241E-03 ion-ion interaction : 0.127180E+00 0.254360E-01 structure factors : 0.332806E-02 0.665612E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.888775E-01 0.177755E-01 queue fft : 0.535567E+00 0.107113E+00 queue fft (serial) : 0.299547E+00 0.599094E-01 queue fft (message passing): 0.223751E+00 0.447502E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:41:05 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -45.61205792 -8.9D-08 0.00007 0.00002 0.00013 0.00042 249.1 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -45.61205792 -8.9D-08 0.00007 0.00002 0.00013 0.00042 249.1 ok ok 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 C 6.0000 1.76641414 1.76641415 1.76641414 2 C 6.0000 0.00000000 0.00000000 1.76641414 3 C 6.0000 0.00000000 1.76641414 0.00000000 4 C 6.0000 1.76641414 0.00000000 0.00000000 5 C 6.0000 2.64962121 2.64962122 2.64962122 6 C 6.0000 0.88320707 0.88320707 2.64962122 7 C 6.0000 0.88320707 2.64962122 0.88320707 8 C 6.0000 2.64962121 0.88320708 0.88320707 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.533 0.000 0.000 > a2=< 0.000 3.533 0.000 > a3=< 0.000 0.000 3.533 > a= 3.533 b= 3.533 c= 3.533 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.89083 | 1.52976 6 C | 1 C | 2.89083 | 1.52976 6 C | 2 C | 2.89083 | 1.52976 7 C | 1 C | 2.89083 | 1.52976 7 C | 3 C | 2.89083 | 1.52976 8 C | 1 C | 2.89083 | 1.52976 8 C | 4 C | 2.89083 | 1.52976 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.47 5 C | 1 C | 7 C | 109.47 5 C | 1 C | 8 C | 109.47 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.47 7 C | 1 C | 8 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Task times cpu: 169.6s wall: 189.4s NWChem Input Module ------------------- Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization 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) = 40 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 STRESS !!!!!!!!!!!!!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 9 10 11 12 13 14 15 16 9 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 17 18 19 20 21 22 23 24 17 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2850 25 26 27 28 29 30 31 32 25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 33 33 0.5000 -------- 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 C 6.0000 1.76641414 1.76641415 1.76641414 2 C 6.0000 0.00000000 0.00000000 1.76641414 3 C 6.0000 0.00000000 1.76641414 0.00000000 4 C 6.0000 1.76641414 0.00000000 0.00000000 5 C 6.0000 2.64962121 2.64962122 2.64962122 6 C 6.0000 0.88320707 0.88320707 2.64962122 7 C 6.0000 0.88320707 2.64962122 0.88320707 8 C 6.0000 2.64962121 0.88320708 0.88320707 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.533 0.000 0.000 > a2=< 0.000 3.533 0.000 > a3=< 0.000 0.000 3.533 > a= 3.533 b= 3.533 c= 3.533 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:41:05 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 4 not equal 14 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.106830E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.243265E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.804212E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.571101E-04 ( 0.159999E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.683867E-04 ( 0.159999E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.243265E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.804212E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.243265E-04 ( 0.160000E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.106830E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.243265E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.342446E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.571101E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.342446E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.328811E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.676 0.000 0.000 > a2=< 0.000 6.676 0.000 > a3=< 0.000 0.000 6.676 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.676 b= 6.676 c= 6.676 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.314 0.314 0.314> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.314 0.314> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.314 0.314 0.314> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.314 0.000 0.314> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.314> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.314 0.000 -0.314> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.314 -0.314 0.314> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.314 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.314 0.314 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.314 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.314 -0.314 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.314 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:41:08 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4545562472E+02 -0.63245E-01 0.58575E-02 - 10 steepest descent iterations performed 20 -0.4561644412E+02 -0.19964E-02 0.34201E-03 30 -0.4562080742E+02 -0.73461E-04 0.79066E-05 40 -0.4562101594E+02 -0.43737E-05 0.22990E-06 50 -0.4562102624E+02 -0.19211E-06 0.17862E-07 60 -0.4562102669E+02 -0.66619E-07 0.25213E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:42:39 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102669E+02 ( -0.57026E+01/ion) total orbital energy: 0.5475270405E+01 ( 0.34220E+00/electron) hartree energy : 0.3815795812E+01 ( 0.23849E+00/electron) exc-corr energy : -0.1434914097E+02 ( -0.89682E+00/electron) ion-ion energy : -0.5164036502E+02 ( -0.64550E+01/ion) K.S. kinetic energy : 0.3296762732E+02 ( 0.20605E+01/electron) K.S. V_l energy : -0.1601325955E+02 ( -0.10008E+01/electron) K.S. V_nl energy : -0.4016842897E+00 ( -0.25105E-01/electron) K.S. V_Hart energy : 0.7631591624E+01 ( 0.47697E+00/electron) K.S. V_xc energy : -0.1870900470E+02 ( -0.11693E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8339197919E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4168315E+00 ( 11.343eV) occ=1.000 0.4168313E+00 ( 11.343eV) occ=1.000 0.3553099E+00 ( 9.669eV) occ=1.000 0.3553097E+00 ( 9.669eV) occ=1.000 0.3553097E+00 ( 9.669eV) occ=1.000 0.3189919E+00 ( 8.680eV) occ=1.000 0.3189919E+00 ( 8.680eV) occ=1.000 0.3189919E+00 ( 8.680eV) occ=1.000 0.1566216E+00 ( 4.262eV) occ=1.000 0.5778736E-01 ( 1.572eV) occ=1.000 0.5778733E-01 ( 1.572eV) occ=1.000 0.5778733E-01 ( 1.572eV) occ=1.000 -0.7744603E-01 ( -2.107eV) occ=1.000 -0.7744605E-01 ( -2.107eV) occ=1.000 -0.7744609E-01 ( -2.107eV) occ=1.000 -0.1807451E+00 ( -4.918eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.314 0.314> orbital energies: 0.4521534E+00 ( 12.304eV) occ=1.000 0.3284348E+00 ( 8.937eV) occ=1.000 0.3246116E+00 ( 8.833eV) occ=1.000 0.3244115E+00 ( 8.828eV) occ=1.000 0.3244115E+00 ( 8.828eV) occ=1.000 0.2937390E+00 ( 7.993eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.1838023E+00 ( 5.002eV) occ=1.000 0.1838023E+00 ( 5.002eV) occ=1.000 0.1536605E+00 ( 4.181eV) occ=1.000 0.1002737E+00 ( 2.729eV) occ=1.000 -0.1470149E-01 ( -0.400eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.2178264E+00 ( -5.927eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.314 0.314 0.314> orbital energies: 0.4168317E+00 ( 11.343eV) occ=1.000 0.4168313E+00 ( 11.343eV) occ=1.000 0.3553099E+00 ( 9.669eV) occ=1.000 0.3553098E+00 ( 9.669eV) occ=1.000 0.3553097E+00 ( 9.669eV) occ=1.000 0.3189918E+00 ( 8.680eV) occ=1.000 0.3189918E+00 ( 8.680eV) occ=1.000 0.3189917E+00 ( 8.680eV) occ=1.000 0.1566215E+00 ( 4.262eV) occ=1.000 0.5778772E-01 ( 1.572eV) occ=1.000 0.5778739E-01 ( 1.572eV) occ=1.000 0.5778739E-01 ( 1.572eV) occ=1.000 -0.7744604E-01 ( -2.107eV) occ=1.000 -0.7744609E-01 ( -2.107eV) occ=1.000 -0.7744622E-01 ( -2.107eV) occ=1.000 -0.1807450E+00 ( -4.918eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.314 0.000 0.314> orbital energies: 0.4521534E+00 ( 12.304eV) occ=1.000 0.3284348E+00 ( 8.937eV) occ=1.000 0.3246117E+00 ( 8.833eV) occ=1.000 0.3244115E+00 ( 8.828eV) occ=1.000 0.3244115E+00 ( 8.828eV) occ=1.000 0.2937390E+00 ( 7.993eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.1838023E+00 ( 5.002eV) occ=1.000 0.1838023E+00 ( 5.002eV) occ=1.000 0.1536605E+00 ( 4.181eV) occ=1.000 0.1002736E+00 ( 2.729eV) occ=1.000 -0.1470146E-01 ( -0.400eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.2178264E+00 ( -5.927eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.314> orbital energies: 0.4226080E+00 ( 11.500eV) occ=1.000 0.4074661E+00 ( 11.088eV) occ=1.000 0.4074660E+00 ( 11.088eV) occ=1.000 0.3051353E+00 ( 8.303eV) occ=1.000 0.3051351E+00 ( 8.303eV) occ=1.000 0.2407889E+00 ( 6.552eV) occ=1.000 0.2117895E+00 ( 5.763eV) occ=1.000 0.2117895E+00 ( 5.763eV) occ=1.000 0.2117892E+00 ( 5.763eV) occ=1.000 0.2117892E+00 ( 5.763eV) occ=1.000 0.5353842E-01 ( 1.457eV) occ=1.000 0.5353839E-01 ( 1.457eV) occ=1.000 0.5353813E-01 ( 1.457eV) occ=1.000 0.5353810E-01 ( 1.457eV) occ=1.000 -0.1431160E+00 ( -3.894eV) occ=1.000 -0.2556794E+00 ( -6.957eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.314 0.000 -0.314> orbital energies: 0.4521537E+00 ( 12.304eV) occ=1.000 0.3284350E+00 ( 8.937eV) occ=1.000 0.3246117E+00 ( 8.833eV) occ=1.000 0.3244113E+00 ( 8.828eV) occ=1.000 0.3244113E+00 ( 8.828eV) occ=1.000 0.2937387E+00 ( 7.993eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.1838025E+00 ( 5.002eV) occ=1.000 0.1838025E+00 ( 5.002eV) occ=1.000 0.1536604E+00 ( 4.181eV) occ=1.000 0.1002734E+00 ( 2.729eV) occ=1.000 -0.1470136E-01 ( -0.400eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.2178264E+00 ( -5.927eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.314 -0.314 0.314> orbital energies: 0.4168316E+00 ( 11.343eV) occ=1.000 0.4168313E+00 ( 11.343eV) occ=1.000 0.3553099E+00 ( 9.669eV) occ=1.000 0.3553098E+00 ( 9.669eV) occ=1.000 0.3553097E+00 ( 9.669eV) occ=1.000 0.3189918E+00 ( 8.680eV) occ=1.000 0.3189918E+00 ( 8.680eV) occ=1.000 0.3189917E+00 ( 8.680eV) occ=1.000 0.1566215E+00 ( 4.262eV) occ=1.000 0.5778773E-01 ( 1.572eV) occ=1.000 0.5778743E-01 ( 1.572eV) occ=1.000 0.5778739E-01 ( 1.572eV) occ=1.000 -0.7744606E-01 ( -2.107eV) occ=1.000 -0.7744609E-01 ( -2.107eV) occ=1.000 -0.7744622E-01 ( -2.107eV) occ=1.000 -0.1807450E+00 ( -4.918eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.314 -0.314> orbital energies: 0.4521537E+00 ( 12.304eV) occ=1.000 0.3284350E+00 ( 8.937eV) occ=1.000 0.3246117E+00 ( 8.833eV) occ=1.000 0.3244112E+00 ( 8.828eV) occ=1.000 0.3244112E+00 ( 8.828eV) occ=1.000 0.2937387E+00 ( 7.993eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.1838026E+00 ( 5.002eV) occ=1.000 0.1838026E+00 ( 5.002eV) occ=1.000 0.1536604E+00 ( 4.181eV) occ=1.000 0.1002734E+00 ( 2.729eV) occ=1.000 -0.1470134E-01 ( -0.400eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.2178264E+00 ( -5.927eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.314 0.314 -0.314> orbital energies: 0.4168316E+00 ( 11.343eV) occ=1.000 0.4168315E+00 ( 11.343eV) occ=1.000 0.3553100E+00 ( 9.669eV) occ=1.000 0.3553099E+00 ( 9.669eV) occ=1.000 0.3553099E+00 ( 9.669eV) occ=1.000 0.3189917E+00 ( 8.680eV) occ=1.000 0.3189916E+00 ( 8.680eV) occ=1.000 0.3189916E+00 ( 8.680eV) occ=1.000 0.1566214E+00 ( 4.262eV) occ=1.000 0.5778770E-01 ( 1.572eV) occ=1.000 0.5778739E-01 ( 1.572eV) occ=1.000 0.5778736E-01 ( 1.572eV) occ=1.000 -0.7744603E-01 ( -2.107eV) occ=1.000 -0.7744606E-01 ( -2.107eV) occ=1.000 -0.7744623E-01 ( -2.107eV) occ=1.000 -0.1807450E+00 ( -4.918eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.314 0.314 0.000> orbital energies: 0.4521536E+00 ( 12.304eV) occ=1.000 0.3284350E+00 ( 8.937eV) occ=1.000 0.3246114E+00 ( 8.833eV) occ=1.000 0.3244114E+00 ( 8.828eV) occ=1.000 0.3244114E+00 ( 8.828eV) occ=1.000 0.2937392E+00 ( 7.993eV) occ=1.000 0.2312440E+00 ( 6.293eV) occ=1.000 0.2312440E+00 ( 6.293eV) occ=1.000 0.1838021E+00 ( 5.002eV) occ=1.000 0.1838021E+00 ( 5.002eV) occ=1.000 0.1536602E+00 ( 4.181eV) occ=1.000 0.1002739E+00 ( 2.729eV) occ=1.000 -0.1470156E-01 ( -0.400eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.2178264E+00 ( -5.927eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.314 0.000> orbital energies: 0.4226079E+00 ( 11.500eV) occ=1.000 0.4074661E+00 ( 11.088eV) occ=1.000 0.4074659E+00 ( 11.088eV) occ=1.000 0.3051353E+00 ( 8.303eV) occ=1.000 0.3051351E+00 ( 8.303eV) occ=1.000 0.2407889E+00 ( 6.552eV) occ=1.000 0.2117896E+00 ( 5.763eV) occ=1.000 0.2117894E+00 ( 5.763eV) occ=1.000 0.2117893E+00 ( 5.763eV) occ=1.000 0.2117891E+00 ( 5.763eV) occ=1.000 0.5353865E-01 ( 1.457eV) occ=1.000 0.5353846E-01 ( 1.457eV) occ=1.000 0.5353805E-01 ( 1.457eV) occ=1.000 0.5353785E-01 ( 1.457eV) occ=1.000 -0.1431160E+00 ( -3.894eV) occ=1.000 -0.2556794E+00 ( -6.957eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.314 -0.314 0.000> orbital energies: 0.4521536E+00 ( 12.304eV) occ=1.000 0.3284348E+00 ( 8.937eV) occ=1.000 0.3246120E+00 ( 8.833eV) occ=1.000 0.3244114E+00 ( 8.828eV) occ=1.000 0.3244114E+00 ( 8.828eV) occ=1.000 0.2937386E+00 ( 7.993eV) occ=1.000 0.2312434E+00 ( 6.293eV) occ=1.000 0.2312434E+00 ( 6.293eV) occ=1.000 0.1838028E+00 ( 5.002eV) occ=1.000 0.1838028E+00 ( 5.002eV) occ=1.000 0.1536607E+00 ( 4.181eV) occ=1.000 0.1002731E+00 ( 2.729eV) occ=1.000 -0.1470127E-01 ( -0.400eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.1079313E+00 ( -2.937eV) occ=1.000 -0.2178264E+00 ( -5.927eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.314 0.000 0.000> orbital energies: 0.4226079E+00 ( 11.500eV) occ=1.000 0.4074661E+00 ( 11.088eV) occ=1.000 0.4074659E+00 ( 11.088eV) occ=1.000 0.3051353E+00 ( 8.303eV) occ=1.000 0.3051351E+00 ( 8.303eV) occ=1.000 0.2407889E+00 ( 6.552eV) occ=1.000 0.2117896E+00 ( 5.763eV) occ=1.000 0.2117894E+00 ( 5.763eV) occ=1.000 0.2117893E+00 ( 5.763eV) occ=1.000 0.2117891E+00 ( 5.763eV) occ=1.000 0.5353864E-01 ( 1.457eV) occ=1.000 0.5353842E-01 ( 1.457eV) occ=1.000 0.5353808E-01 ( 1.457eV) occ=1.000 0.5353786E-01 ( 1.457eV) occ=1.000 -0.1431160E+00 ( -3.894eV) occ=1.000 -0.2556794E+00 ( -6.957eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5036179E+00 ( 13.704eV) occ=1.000 0.5036176E+00 ( 13.704eV) occ=1.000 0.5036175E+00 ( 13.704eV) occ=1.000 0.2681345E+00 ( 7.296eV) occ=1.000 0.2681345E+00 ( 7.296eV) occ=1.000 0.2681345E+00 ( 7.296eV) occ=1.000 0.2681343E+00 ( 7.296eV) occ=1.000 0.2681343E+00 ( 7.296eV) occ=1.000 0.2681343E+00 ( 7.296eV) occ=1.000 0.3255831E-01 ( 0.886eV) occ=1.000 0.3255803E-01 ( 0.886eV) occ=1.000 0.3255798E-01 ( 0.886eV) occ=1.000 0.3255780E-01 ( 0.886eV) occ=1.000 0.3255775E-01 ( 0.886eV) occ=1.000 0.3255746E-01 ( 0.886eV) occ=1.000 -0.2940594E+00 ( -8.002eV) occ=1.000 Total BAND energy : -0.4562102669E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33804 3.33804 -3.33804 ) - fixed 2 C ( 0.00000 0.00000 3.33804 ) - fixed 3 C ( 0.00000 3.33804 0.00000 ) - fixed 4 C ( 3.33804 0.00000 0.00000 ) - fixed 5 C ( -1.66902 -1.66902 -1.66902 ) - fixed 6 C ( 1.66902 1.66902 -1.66902 ) - fixed 7 C ( 1.66902 -1.66902 1.66902 ) - fixed 8 C ( -1.66902 1.66902 1.66902 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.29213 0.00001 0.00000 ) ( 0.00001 -3.29211 0.00000 ) ( 0.00000 0.00000 -3.29211 ) =================================================== |S| = 0.57021E+01 pressure = -.329E+01 au = -.969E+03 Mbar = -.969E+05 GPa = -.956E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19052 0.00000 0.00000 ) ( 0.00000 -0.19052 0.00000 ) ( 0.00000 0.00000 -0.19052 ) =================================================== |S| = 0.32999E+00 pressure = -.191E+00 au = -.561E+02 Mbar = -.561E+04 GPa = -.553E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11875 -0.00001 0.00000 ) ( -0.00001 0.11874 0.00001 ) ( 0.00000 0.00001 0.11874 ) =================================================== |S| = 0.20567E+00 pressure = 0.119E+00 au = 0.349E+02 Mbar = 0.349E+04 GPa = 0.345E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11790 0.00000 0.00000 ) ( 0.00000 0.11790 0.00000 ) ( 0.00000 0.00000 0.11790 ) =================================================== |S| = 0.20420E+00 pressure = 0.118E+00 au = 0.347E+02 Mbar = 0.347E+04 GPa = 0.342E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66692 0.00000 0.00000 ) ( 0.00000 0.66692 0.00000 ) ( 0.00000 0.00000 0.66692 ) =================================================== |S| = 0.11551E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66692 0.00000 0.00000 ) ( 0.00000 0.66692 0.00000 ) ( 0.00000 0.00000 0.66692 ) =================================================== |S| = 0.11551E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57838 0.00000 0.00000 ) ( 0.00000 2.57838 0.00000 ) ( 0.00000 0.00000 2.57838 ) =================================================== |S| = 0.44659E+01 pressure = 0.258E+01 au = 0.759E+03 Mbar = 0.759E+05 GPa = 0.749E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00070 0.00000 0.00001 ) ( 0.00000 -0.00069 0.00000 ) ( 0.00001 0.00000 -0.00070 ) =================================================== |S| = 0.12059E-02 pressure = -.696E-03 au = -.205E+00 Mbar = -.205E+02 GPa = -.202E+06 atm dE/da = -0.00070 dE/db = -0.00069 dE/dc = -0.00070 dE/dalpha = 0.00000 dE/dbeta = -0.00005 dE/dgamma = -0.00001 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00002 0.00000 0.00000 ) ( 0.00000 0.00002 0.00000 ) ( 0.00000 0.00000 0.00002 ) =================================================== |S| = 0.27056E-04 pressure = 0.156E-04 au = 0.460E-02 Mbar = 0.460E+00 GPa = 0.454E+04 atm Writing Crystallographic Information File:./perm/diamond333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.304274E+01 main loop : 0.964381E+02 epilogue : 0.791795E+00 total : 0.100273E+03 cputime/step: 0.730591E+00 ( 132 evalulations, 54 linesearches) Time spent doing total step FFTs : 0.127487E+01 0.965810E-02 dot products : 0.347592E+02 0.263327E+00 geodesic : 0.217565E+02 0.164822E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.128943E+01 0.976842E-02 local pseudopotentials : 0.475812E-02 0.360464E-04 non-local pseudopotentials : 0.949832E+01 0.719569E-01 hartree potentials : 0.230305E-01 0.174474E-03 ion-ion interaction : 0.209988E+00 0.159082E-02 structure factors : 0.128249E+00 0.971586E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.695404E+01 0.526821E-01 queue fft : 0.512526E+02 0.388277E+00 queue fft (serial) : 0.272549E+02 0.206477E+00 queue fft (message passing): 0.228753E+02 0.173298E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:42:46 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -45.62102669 0.0D+00 0.00070 0.00021 0.00000 0.00000 349.6 ok 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 Fri Aug 27 10:42:46 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.677 0.000 0.000 > a2=< 0.000 6.677 0.000 > a3=< 0.000 0.000 6.677 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.677 b= 6.677 c= 6.677 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.314 0.314 0.314> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.314 0.314> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.314 0.314 0.314> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.314 0.000 0.314> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.314> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.314 0.000 -0.314> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.314 -0.314 0.314> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.314 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.314 0.314 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.314 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.314 -0.314 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.314 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:42:49 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562102885E+02 -0.11516E-07 0.29361E-06 20 -0.4562102886E+02 -0.76041E-08 0.17927E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:43:06 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102886E+02 ( -0.57026E+01/ion) total orbital energy: 0.5466488125E+01 ( 0.34166E+00/electron) hartree energy : 0.3817115677E+01 ( 0.23857E+00/electron) exc-corr energy : -0.1434708728E+02 ( -0.89669E+00/electron) ion-ion energy : -0.5162959706E+02 ( -0.64537E+01/ion) K.S. kinetic energy : 0.3295945729E+02 ( 0.20600E+01/electron) K.S. V_l energy : -0.1602041091E+02 ( -0.10013E+01/electron) K.S. V_nl energy : -0.4005065687E+00 ( -0.25032E-01/electron) K.S. V_Hart energy : 0.7634231354E+01 ( 0.47714E+00/electron) K.S. V_xc energy : -0.1870628303E+02 ( -0.11691E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8341450808E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4164679E+00 ( 11.333eV) occ=1.000 0.4164671E+00 ( 11.333eV) occ=1.000 0.3549852E+00 ( 9.660eV) occ=1.000 0.3549846E+00 ( 9.660eV) occ=1.000 0.3549831E+00 ( 9.660eV) occ=1.000 0.3186618E+00 ( 8.671eV) occ=1.000 0.3186608E+00 ( 8.671eV) occ=1.000 0.3186603E+00 ( 8.671eV) occ=1.000 0.1563604E+00 ( 4.255eV) occ=1.000 0.5757876E-01 ( 1.567eV) occ=1.000 0.5757875E-01 ( 1.567eV) occ=1.000 0.5757817E-01 ( 1.567eV) occ=1.000 -0.7766486E-01 ( -2.113eV) occ=1.000 -0.7766583E-01 ( -2.113eV) occ=1.000 -0.7766681E-01 ( -2.113eV) occ=1.000 -0.1809032E+00 ( -4.923eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.314 0.314> orbital energies: 0.4517690E+00 ( 12.293eV) occ=1.000 0.3281252E+00 ( 8.929eV) occ=1.000 0.3243016E+00 ( 8.825eV) occ=1.000 0.3241028E+00 ( 8.819eV) occ=1.000 0.3241027E+00 ( 8.819eV) occ=1.000 0.2934021E+00 ( 7.984eV) occ=1.000 0.2309823E+00 ( 6.285eV) occ=1.000 0.2309822E+00 ( 6.285eV) occ=1.000 0.1834893E+00 ( 4.993eV) occ=1.000 0.1834893E+00 ( 4.993eV) occ=1.000 0.1534538E+00 ( 4.176eV) occ=1.000 0.9999726E-01 ( 2.721eV) occ=1.000 -0.1495385E-01 ( -0.407eV) occ=1.000 -0.1081236E+00 ( -2.942eV) occ=1.000 -0.1081237E+00 ( -2.942eV) occ=1.000 -0.2179668E+00 ( -5.931eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.314 0.314 0.314> orbital energies: 0.4164690E+00 ( 11.333eV) occ=1.000 0.4164680E+00 ( 11.333eV) occ=1.000 0.3549853E+00 ( 9.660eV) occ=1.000 0.3549839E+00 ( 9.660eV) occ=1.000 0.3549837E+00 ( 9.660eV) occ=1.000 0.3186621E+00 ( 8.671eV) occ=1.000 0.3186605E+00 ( 8.671eV) occ=1.000 0.3186596E+00 ( 8.671eV) occ=1.000 0.1563593E+00 ( 4.255eV) occ=1.000 0.5757889E-01 ( 1.567eV) occ=1.000 0.5757836E-01 ( 1.567eV) occ=1.000 0.5757764E-01 ( 1.567eV) occ=1.000 -0.7766471E-01 ( -2.113eV) occ=1.000 -0.7766476E-01 ( -2.113eV) occ=1.000 -0.7766654E-01 ( -2.113eV) occ=1.000 -0.1809037E+00 ( -4.923eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.314 0.000 0.314> orbital energies: 0.4517682E+00 ( 12.293eV) occ=1.000 0.3281238E+00 ( 8.929eV) occ=1.000 0.3243027E+00 ( 8.825eV) occ=1.000 0.3241023E+00 ( 8.819eV) occ=1.000 0.3241019E+00 ( 8.819eV) occ=1.000 0.2934022E+00 ( 7.984eV) occ=1.000 0.2309829E+00 ( 6.285eV) occ=1.000 0.2309826E+00 ( 6.285eV) occ=1.000 0.1834900E+00 ( 4.993eV) occ=1.000 0.1834900E+00 ( 4.993eV) occ=1.000 0.1534545E+00 ( 4.176eV) occ=1.000 0.9999764E-01 ( 2.721eV) occ=1.000 -0.1495335E-01 ( -0.407eV) occ=1.000 -0.1081241E+00 ( -2.942eV) occ=1.000 -0.1081244E+00 ( -2.942eV) occ=1.000 -0.2179667E+00 ( -5.931eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.314> orbital energies: 0.4221983E+00 ( 11.489eV) occ=1.000 0.4071154E+00 ( 11.078eV) occ=1.000 0.4071148E+00 ( 11.078eV) occ=1.000 0.3048412E+00 ( 8.295eV) occ=1.000 0.3048404E+00 ( 8.295eV) occ=1.000 0.2404381E+00 ( 6.543eV) occ=1.000 0.2115548E+00 ( 5.757eV) occ=1.000 0.2115545E+00 ( 5.757eV) occ=1.000 0.2115538E+00 ( 5.757eV) occ=1.000 0.2115529E+00 ( 5.757eV) occ=1.000 0.5326160E-01 ( 1.449eV) occ=1.000 0.5326098E-01 ( 1.449eV) occ=1.000 0.5325913E-01 ( 1.449eV) occ=1.000 0.5325847E-01 ( 1.449eV) occ=1.000 -0.1432892E+00 ( -3.899eV) occ=1.000 -0.2558032E+00 ( -6.961eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.314 0.000 -0.314> orbital energies: 0.4517686E+00 ( 12.293eV) occ=1.000 0.3281260E+00 ( 8.929eV) occ=1.000 0.3243012E+00 ( 8.825eV) occ=1.000 0.3241022E+00 ( 8.819eV) occ=1.000 0.3241019E+00 ( 8.819eV) occ=1.000 0.2934025E+00 ( 7.984eV) occ=1.000 0.2309837E+00 ( 6.285eV) occ=1.000 0.2309834E+00 ( 6.285eV) occ=1.000 0.1834886E+00 ( 4.993eV) occ=1.000 0.1834886E+00 ( 4.993eV) occ=1.000 0.1534543E+00 ( 4.176eV) occ=1.000 0.9999887E-01 ( 2.721eV) occ=1.000 -0.1495627E-01 ( -0.407eV) occ=1.000 -0.1081227E+00 ( -2.942eV) occ=1.000 -0.1081229E+00 ( -2.942eV) occ=1.000 -0.2179674E+00 ( -5.931eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.314 -0.314 0.314> orbital energies: 0.4164682E+00 ( 11.333eV) occ=1.000 0.4164676E+00 ( 11.333eV) occ=1.000 0.3549860E+00 ( 9.660eV) occ=1.000 0.3549842E+00 ( 9.660eV) occ=1.000 0.3549829E+00 ( 9.660eV) occ=1.000 0.3186610E+00 ( 8.671eV) occ=1.000 0.3186609E+00 ( 8.671eV) occ=1.000 0.3186604E+00 ( 8.671eV) occ=1.000 0.1563599E+00 ( 4.255eV) occ=1.000 0.5757896E-01 ( 1.567eV) occ=1.000 0.5757846E-01 ( 1.567eV) occ=1.000 0.5757820E-01 ( 1.567eV) occ=1.000 -0.7766456E-01 ( -2.113eV) occ=1.000 -0.7766558E-01 ( -2.113eV) occ=1.000 -0.7766695E-01 ( -2.113eV) occ=1.000 -0.1809034E+00 ( -4.923eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.314 -0.314> orbital energies: 0.4517693E+00 ( 12.293eV) occ=1.000 0.3281264E+00 ( 8.929eV) occ=1.000 0.3243009E+00 ( 8.825eV) occ=1.000 0.3241027E+00 ( 8.819eV) occ=1.000 0.3241025E+00 ( 8.819eV) occ=1.000 0.2934022E+00 ( 7.984eV) occ=1.000 0.2309827E+00 ( 6.285eV) occ=1.000 0.2309826E+00 ( 6.285eV) occ=1.000 0.1834887E+00 ( 4.993eV) occ=1.000 0.1834887E+00 ( 4.993eV) occ=1.000 0.1534537E+00 ( 4.176eV) occ=1.000 0.9999778E-01 ( 2.721eV) occ=1.000 -0.1495533E-01 ( -0.407eV) occ=1.000 -0.1081228E+00 ( -2.942eV) occ=1.000 -0.1081229E+00 ( -2.942eV) occ=1.000 -0.2179671E+00 ( -5.931eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.314 0.314 -0.314> orbital energies: 0.4164700E+00 ( 11.333eV) occ=1.000 0.4164690E+00 ( 11.333eV) occ=1.000 0.3549847E+00 ( 9.660eV) occ=1.000 0.3549846E+00 ( 9.660eV) occ=1.000 0.3549837E+00 ( 9.660eV) occ=1.000 0.3186614E+00 ( 8.671eV) occ=1.000 0.3186604E+00 ( 8.671eV) occ=1.000 0.3186600E+00 ( 8.671eV) occ=1.000 0.1563582E+00 ( 4.255eV) occ=1.000 0.5757817E-01 ( 1.567eV) occ=1.000 0.5757799E-01 ( 1.567eV) occ=1.000 0.5757752E-01 ( 1.567eV) occ=1.000 -0.7766429E-01 ( -2.113eV) occ=1.000 -0.7766474E-01 ( -2.113eV) occ=1.000 -0.7766515E-01 ( -2.113eV) occ=1.000 -0.1809043E+00 ( -4.923eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.314 0.314 0.000> orbital energies: 0.4517686E+00 ( 12.293eV) occ=1.000 0.3281254E+00 ( 8.929eV) occ=1.000 0.3243014E+00 ( 8.825eV) occ=1.000 0.3241025E+00 ( 8.819eV) occ=1.000 0.3241021E+00 ( 8.819eV) occ=1.000 0.2934025E+00 ( 7.984eV) occ=1.000 0.2309834E+00 ( 6.285eV) occ=1.000 0.2309830E+00 ( 6.285eV) occ=1.000 0.1834889E+00 ( 4.993eV) occ=1.000 0.1834888E+00 ( 4.993eV) occ=1.000 0.1534541E+00 ( 4.176eV) occ=1.000 0.9999843E-01 ( 2.721eV) occ=1.000 -0.1495524E-01 ( -0.407eV) occ=1.000 -0.1081231E+00 ( -2.942eV) occ=1.000 -0.1081234E+00 ( -2.942eV) occ=1.000 -0.2179671E+00 ( -5.931eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.314 0.000> orbital energies: 0.4221986E+00 ( 11.489eV) occ=1.000 0.4071160E+00 ( 11.078eV) occ=1.000 0.4071139E+00 ( 11.078eV) occ=1.000 0.3048421E+00 ( 8.295eV) occ=1.000 0.3048391E+00 ( 8.295eV) occ=1.000 0.2404385E+00 ( 6.543eV) occ=1.000 0.2115547E+00 ( 5.757eV) occ=1.000 0.2115540E+00 ( 5.757eV) occ=1.000 0.2115538E+00 ( 5.757eV) occ=1.000 0.2115536E+00 ( 5.757eV) occ=1.000 0.5326095E-01 ( 1.449eV) occ=1.000 0.5326037E-01 ( 1.449eV) occ=1.000 0.5325940E-01 ( 1.449eV) occ=1.000 0.5325907E-01 ( 1.449eV) occ=1.000 -0.1432891E+00 ( -3.899eV) occ=1.000 -0.2558032E+00 ( -6.961eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.314 -0.314 0.000> orbital energies: 0.4517686E+00 ( 12.293eV) occ=1.000 0.3281249E+00 ( 8.929eV) occ=1.000 0.3243020E+00 ( 8.825eV) occ=1.000 0.3241024E+00 ( 8.819eV) occ=1.000 0.3241020E+00 ( 8.819eV) occ=1.000 0.2934021E+00 ( 7.984eV) occ=1.000 0.2309829E+00 ( 6.285eV) occ=1.000 0.2309826E+00 ( 6.285eV) occ=1.000 0.1834896E+00 ( 4.993eV) occ=1.000 0.1834896E+00 ( 4.993eV) occ=1.000 0.1534543E+00 ( 4.176eV) occ=1.000 0.9999765E-01 ( 2.721eV) occ=1.000 -0.1495426E-01 ( -0.407eV) occ=1.000 -0.1081235E+00 ( -2.942eV) occ=1.000 -0.1081239E+00 ( -2.942eV) occ=1.000 -0.2179669E+00 ( -5.931eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.314 0.000 0.000> orbital energies: 0.4221976E+00 ( 11.489eV) occ=1.000 0.4071160E+00 ( 11.078eV) occ=1.000 0.4071149E+00 ( 11.078eV) occ=1.000 0.3048422E+00 ( 8.295eV) occ=1.000 0.3048406E+00 ( 8.295eV) occ=1.000 0.2404373E+00 ( 6.543eV) occ=1.000 0.2115546E+00 ( 5.757eV) occ=1.000 0.2115543E+00 ( 5.757eV) occ=1.000 0.2115538E+00 ( 5.757eV) occ=1.000 0.2115531E+00 ( 5.757eV) occ=1.000 0.5326154E-01 ( 1.449eV) occ=1.000 0.5326146E-01 ( 1.449eV) occ=1.000 0.5325921E-01 ( 1.449eV) occ=1.000 0.5325893E-01 ( 1.449eV) occ=1.000 -0.1432895E+00 ( -3.899eV) occ=1.000 -0.2558033E+00 ( -6.961eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5032047E+00 ( 13.693eV) occ=1.000 0.5032044E+00 ( 13.693eV) occ=1.000 0.5032038E+00 ( 13.693eV) occ=1.000 0.2678608E+00 ( 7.289eV) occ=1.000 0.2678607E+00 ( 7.289eV) occ=1.000 0.2678597E+00 ( 7.289eV) occ=1.000 0.2678590E+00 ( 7.289eV) occ=1.000 0.2678589E+00 ( 7.289eV) occ=1.000 0.2678574E+00 ( 7.289eV) occ=1.000 0.3230464E-01 ( 0.879eV) occ=1.000 0.3230403E-01 ( 0.879eV) occ=1.000 0.3230328E-01 ( 0.879eV) occ=1.000 0.3230314E-01 ( 0.879eV) occ=1.000 0.3230306E-01 ( 0.879eV) occ=1.000 0.3230258E-01 ( 0.879eV) occ=1.000 -0.2941668E+00 ( -8.005eV) occ=1.000 Total BAND energy : -0.4562102886E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.390931E+01 main loop : 0.165454E+02 epilogue : 0.868936E+00 total : 0.213237E+02 cputime/step: 0.636362E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.241881E+00 0.930312E-02 dot products : 0.415953E+01 0.159982E+00 geodesic : 0.277457E+01 0.106714E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.253245E+00 0.974018E-02 local pseudopotentials : 0.419855E-03 0.161483E-04 non-local pseudopotentials : 0.177726E+01 0.683563E-01 hartree potentials : 0.502920E-02 0.193431E-03 ion-ion interaction : 0.340269E-01 0.130873E-02 structure factors : 0.258317E-01 0.993527E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.140785E+01 0.541482E-01 queue fft : 0.101852E+02 0.391737E+00 queue fft (serial) : 0.542302E+01 0.208578E+00 queue fft (message passing): 0.454122E+01 0.174662E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:43:07 2010 <<< Line search: step= 1.00 grad=-2.9D-06 hess= 7.5D-07 energy= -45.621029 mode=downhill new step= 1.95 predicted energy= -45.621030 -------- 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 C 6.0000 1.76712928 1.76712728 1.76711950 2 C 6.0000 -0.00000730 -0.00000384 1.76713064 3 C 6.0000 0.00000205 1.76712908 -0.00000384 4 C 6.0000 1.76713453 0.00000205 -0.00000730 5 C 6.0000 2.65069391 2.65069093 2.65067926 6 C 6.0000 0.88355734 0.88355980 2.65069040 7 C 6.0000 0.88356669 2.65069272 0.88355591 8 C 6.0000 2.65069916 0.88356569 0.88355245 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.534 0.000 0.000 > a2=< 0.000 3.534 0.000 > a3=< 0.000 0.000 3.534 > a= 3.534 b= 3.534 c= 3.534 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:43:07 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.679 0.000 0.000 > a2=< 0.000 6.679 0.000 > a3=< 0.000 0.000 6.679 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.679 b= 6.679 c= 6.679 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.314 0.314 0.314> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.314 0.314> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.314 0.314 0.314> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.314 0.000 0.314> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.314> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.314 0.000 -0.314> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.314 -0.314 0.314> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.314 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.314 0.314 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.314 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.314 -0.314 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.314 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:43:11 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562102910E+02 -0.66147E-08 0.25591E-06 20 -0.4562102911E+02 -0.40561E-08 0.91702E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:43:28 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102911E+02 ( -0.57026E+01/ion) total orbital energy: 0.5458100892E+01 ( 0.34113E+00/electron) hartree energy : 0.3818281055E+01 ( 0.23864E+00/electron) exc-corr energy : -0.1434511033E+02 ( -0.89657E+00/electron) ion-ion energy : -0.5161940434E+02 ( -0.64524E+01/ion) K.S. kinetic energy : 0.3295159579E+02 ( 0.20595E+01/electron) K.S. V_l energy : -0.1602700155E+02 ( -0.10017E+01/electron) K.S. V_nl energy : -0.3993897281E+00 ( -0.24962E-01/electron) K.S. V_Hart energy : 0.7636562110E+01 ( 0.47729E+00/electron) K.S. V_xc energy : -0.1870366573E+02 ( -0.11690E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8343600435E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4161212E+00 ( 11.323eV) occ=1.000 0.4161196E+00 ( 11.323eV) occ=1.000 0.3546754E+00 ( 9.651eV) occ=1.000 0.3546743E+00 ( 9.651eV) occ=1.000 0.3546714E+00 ( 9.651eV) occ=1.000 0.3183468E+00 ( 8.663eV) occ=1.000 0.3183449E+00 ( 8.663eV) occ=1.000 0.3183439E+00 ( 8.663eV) occ=1.000 0.1561109E+00 ( 4.248eV) occ=1.000 0.5737926E-01 ( 1.561eV) occ=1.000 0.5737923E-01 ( 1.561eV) occ=1.000 0.5737804E-01 ( 1.561eV) occ=1.000 -0.7787417E-01 ( -2.119eV) occ=1.000 -0.7787603E-01 ( -2.119eV) occ=1.000 -0.7787789E-01 ( -2.119eV) occ=1.000 -0.1810549E+00 ( -4.927eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.314 0.314> orbital energies: 0.4514023E+00 ( 12.283eV) occ=1.000 0.3278296E+00 ( 8.921eV) occ=1.000 0.3240058E+00 ( 8.817eV) occ=1.000 0.3238082E+00 ( 8.811eV) occ=1.000 0.3238079E+00 ( 8.811eV) occ=1.000 0.2930807E+00 ( 7.975eV) occ=1.000 0.2307327E+00 ( 6.279eV) occ=1.000 0.2307325E+00 ( 6.279eV) occ=1.000 0.1831906E+00 ( 4.985eV) occ=1.000 0.1831906E+00 ( 4.985eV) occ=1.000 0.1532563E+00 ( 4.170eV) occ=1.000 0.9973327E-01 ( 2.714eV) occ=1.000 -0.1519497E-01 ( -0.413eV) occ=1.000 -0.1083077E+00 ( -2.947eV) occ=1.000 -0.1083079E+00 ( -2.947eV) occ=1.000 -0.2181016E+00 ( -5.935eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.314 0.314 0.314> orbital energies: 0.4161232E+00 ( 11.323eV) occ=1.000 0.4161211E+00 ( 11.323eV) occ=1.000 0.3546756E+00 ( 9.651eV) occ=1.000 0.3546729E+00 ( 9.651eV) occ=1.000 0.3546725E+00 ( 9.651eV) occ=1.000 0.3183476E+00 ( 8.663eV) occ=1.000 0.3183445E+00 ( 8.663eV) occ=1.000 0.3183427E+00 ( 8.663eV) occ=1.000 0.1561090E+00 ( 4.248eV) occ=1.000 0.5737914E-01 ( 1.561eV) occ=1.000 0.5737847E-01 ( 1.561eV) occ=1.000 0.5737698E-01 ( 1.561eV) occ=1.000 -0.7787369E-01 ( -2.119eV) occ=1.000 -0.7787395E-01 ( -2.119eV) occ=1.000 -0.7787737E-01 ( -2.119eV) occ=1.000 -0.1810559E+00 ( -4.927eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.314 0.000 0.314> orbital energies: 0.4514007E+00 ( 12.283eV) occ=1.000 0.3278269E+00 ( 8.921eV) occ=1.000 0.3240078E+00 ( 8.817eV) occ=1.000 0.3238072E+00 ( 8.811eV) occ=1.000 0.3238066E+00 ( 8.811eV) occ=1.000 0.2930809E+00 ( 7.975eV) occ=1.000 0.2307338E+00 ( 6.279eV) occ=1.000 0.2307333E+00 ( 6.279eV) occ=1.000 0.1831920E+00 ( 4.985eV) occ=1.000 0.1831919E+00 ( 4.985eV) occ=1.000 0.1532576E+00 ( 4.170eV) occ=1.000 0.9973407E-01 ( 2.714eV) occ=1.000 -0.1519403E-01 ( -0.413eV) occ=1.000 -0.1083088E+00 ( -2.947eV) occ=1.000 -0.1083093E+00 ( -2.947eV) occ=1.000 -0.2181015E+00 ( -5.935eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.314> orbital energies: 0.4218077E+00 ( 11.478eV) occ=1.000 0.4067811E+00 ( 11.069eV) occ=1.000 0.4067797E+00 ( 11.069eV) occ=1.000 0.3045606E+00 ( 8.288eV) occ=1.000 0.3045590E+00 ( 8.288eV) occ=1.000 0.2401036E+00 ( 6.534eV) occ=1.000 0.2113306E+00 ( 5.751eV) occ=1.000 0.2113300E+00 ( 5.751eV) occ=1.000 0.2113288E+00 ( 5.751eV) occ=1.000 0.2113270E+00 ( 5.751eV) occ=1.000 0.5299755E-01 ( 1.442eV) occ=1.000 0.5299634E-01 ( 1.442eV) occ=1.000 0.5299248E-01 ( 1.442eV) occ=1.000 0.5299120E-01 ( 1.442eV) occ=1.000 -0.1434552E+00 ( -3.904eV) occ=1.000 -0.2559223E+00 ( -6.964eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.314 0.000 -0.314> orbital energies: 0.4514013E+00 ( 12.283eV) occ=1.000 0.3278311E+00 ( 8.921eV) occ=1.000 0.3240048E+00 ( 8.817eV) occ=1.000 0.3238072E+00 ( 8.811eV) occ=1.000 0.3238066E+00 ( 8.811eV) occ=1.000 0.2930817E+00 ( 7.975eV) occ=1.000 0.2307353E+00 ( 6.279eV) occ=1.000 0.2307349E+00 ( 6.279eV) occ=1.000 0.1831891E+00 ( 4.985eV) occ=1.000 0.1831890E+00 ( 4.985eV) occ=1.000 0.1532571E+00 ( 4.170eV) occ=1.000 0.9973669E-01 ( 2.714eV) occ=1.000 -0.1519980E-01 ( -0.414eV) occ=1.000 -0.1083060E+00 ( -2.947eV) occ=1.000 -0.1083064E+00 ( -2.947eV) occ=1.000 -0.2181029E+00 ( -5.935eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.314 -0.314 0.314> orbital energies: 0.4161216E+00 ( 11.323eV) occ=1.000 0.4161205E+00 ( 11.323eV) occ=1.000 0.3546768E+00 ( 9.651eV) occ=1.000 0.3546734E+00 ( 9.651eV) occ=1.000 0.3546709E+00 ( 9.651eV) occ=1.000 0.3183455E+00 ( 8.663eV) occ=1.000 0.3183453E+00 ( 8.663eV) occ=1.000 0.3183444E+00 ( 8.663eV) occ=1.000 0.1561102E+00 ( 4.248eV) occ=1.000 0.5737929E-01 ( 1.561eV) occ=1.000 0.5737859E-01 ( 1.561eV) occ=1.000 0.5737806E-01 ( 1.561eV) occ=1.000 -0.7787339E-01 ( -2.119eV) occ=1.000 -0.7787552E-01 ( -2.119eV) occ=1.000 -0.7787816E-01 ( -2.119eV) occ=1.000 -0.1810553E+00 ( -4.927eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.314 -0.314> orbital energies: 0.4514026E+00 ( 12.283eV) occ=1.000 0.3278319E+00 ( 8.921eV) occ=1.000 0.3240042E+00 ( 8.817eV) occ=1.000 0.3238081E+00 ( 8.811eV) occ=1.000 0.3238079E+00 ( 8.811eV) occ=1.000 0.2930811E+00 ( 7.975eV) occ=1.000 0.2307335E+00 ( 6.279eV) occ=1.000 0.2307333E+00 ( 6.279eV) occ=1.000 0.1831891E+00 ( 4.985eV) occ=1.000 0.1831891E+00 ( 4.985eV) occ=1.000 0.1532560E+00 ( 4.170eV) occ=1.000 0.9973461E-01 ( 2.714eV) occ=1.000 -0.1519799E-01 ( -0.414eV) occ=1.000 -0.1083062E+00 ( -2.947eV) occ=1.000 -0.1083064E+00 ( -2.947eV) occ=1.000 -0.2181023E+00 ( -5.935eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.314 0.314 -0.314> orbital energies: 0.4161250E+00 ( 11.323eV) occ=1.000 0.4161233E+00 ( 11.323eV) occ=1.000 0.3546744E+00 ( 9.651eV) occ=1.000 0.3546741E+00 ( 9.651eV) occ=1.000 0.3546726E+00 ( 9.651eV) occ=1.000 0.3183463E+00 ( 8.663eV) occ=1.000 0.3183443E+00 ( 8.663eV) occ=1.000 0.3183435E+00 ( 8.663eV) occ=1.000 0.1561068E+00 ( 4.248eV) occ=1.000 0.5737776E-01 ( 1.561eV) occ=1.000 0.5737776E-01 ( 1.561eV) occ=1.000 0.5737679E-01 ( 1.561eV) occ=1.000 -0.7787289E-01 ( -2.119eV) occ=1.000 -0.7787392E-01 ( -2.119eV) occ=1.000 -0.7787470E-01 ( -2.119eV) occ=1.000 -0.1810571E+00 ( -4.927eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.314 0.314 0.000> orbital energies: 0.4514015E+00 ( 12.283eV) occ=1.000 0.3278301E+00 ( 8.921eV) occ=1.000 0.3240055E+00 ( 8.817eV) occ=1.000 0.3238076E+00 ( 8.811eV) occ=1.000 0.3238068E+00 ( 8.811eV) occ=1.000 0.2930814E+00 ( 7.975eV) occ=1.000 0.2307345E+00 ( 6.279eV) occ=1.000 0.2307339E+00 ( 6.279eV) occ=1.000 0.1831899E+00 ( 4.985eV) occ=1.000 0.1831898E+00 ( 4.985eV) occ=1.000 0.1532569E+00 ( 4.170eV) occ=1.000 0.9973542E-01 ( 2.714eV) occ=1.000 -0.1519763E-01 ( -0.414eV) occ=1.000 -0.1083067E+00 ( -2.947eV) occ=1.000 -0.1083074E+00 ( -2.947eV) occ=1.000 -0.2181023E+00 ( -5.935eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.314 0.000> orbital energies: 0.4218083E+00 ( 11.478eV) occ=1.000 0.4067821E+00 ( 11.069eV) occ=1.000 0.4067781E+00 ( 11.069eV) occ=1.000 0.3045623E+00 ( 8.288eV) occ=1.000 0.3045565E+00 ( 8.287eV) occ=1.000 0.2401042E+00 ( 6.534eV) occ=1.000 0.2113304E+00 ( 5.751eV) occ=1.000 0.2113292E+00 ( 5.751eV) occ=1.000 0.2113288E+00 ( 5.751eV) occ=1.000 0.2113282E+00 ( 5.751eV) occ=1.000 0.5299604E-01 ( 1.442eV) occ=1.000 0.5299510E-01 ( 1.442eV) occ=1.000 0.5299326E-01 ( 1.442eV) occ=1.000 0.5299242E-01 ( 1.442eV) occ=1.000 -0.1434549E+00 ( -3.904eV) occ=1.000 -0.2559223E+00 ( -6.964eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.314 -0.314 0.000> orbital energies: 0.4514014E+00 ( 12.283eV) occ=1.000 0.3278289E+00 ( 8.921eV) occ=1.000 0.3240064E+00 ( 8.817eV) occ=1.000 0.3238076E+00 ( 8.811eV) occ=1.000 0.3238068E+00 ( 8.811eV) occ=1.000 0.2930810E+00 ( 7.975eV) occ=1.000 0.2307340E+00 ( 6.279eV) occ=1.000 0.2307333E+00 ( 6.279eV) occ=1.000 0.1831909E+00 ( 4.985eV) occ=1.000 0.1831907E+00 ( 4.985eV) occ=1.000 0.1532571E+00 ( 4.170eV) occ=1.000 0.9973452E-01 ( 2.714eV) occ=1.000 -0.1519595E-01 ( -0.414eV) occ=1.000 -0.1083075E+00 ( -2.947eV) occ=1.000 -0.1083082E+00 ( -2.947eV) occ=1.000 -0.2181019E+00 ( -5.935eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.314 0.000 0.000> orbital energies: 0.4218063E+00 ( 11.478eV) occ=1.000 0.4067822E+00 ( 11.069eV) occ=1.000 0.4067801E+00 ( 11.069eV) occ=1.000 0.3045624E+00 ( 8.288eV) occ=1.000 0.3045594E+00 ( 8.288eV) occ=1.000 0.2401019E+00 ( 6.534eV) occ=1.000 0.2113303E+00 ( 5.751eV) occ=1.000 0.2113297E+00 ( 5.751eV) occ=1.000 0.2113286E+00 ( 5.751eV) occ=1.000 0.2113273E+00 ( 5.751eV) occ=1.000 0.5299737E-01 ( 1.442eV) occ=1.000 0.5299708E-01 ( 1.442eV) occ=1.000 0.5299270E-01 ( 1.442eV) occ=1.000 0.5299228E-01 ( 1.442eV) occ=1.000 -0.1434558E+00 ( -3.904eV) occ=1.000 -0.2559225E+00 ( -6.964eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5028108E+00 ( 13.682eV) occ=1.000 0.5028103E+00 ( 13.682eV) occ=1.000 0.5028091E+00 ( 13.682eV) occ=1.000 0.2675994E+00 ( 7.282eV) occ=1.000 0.2675991E+00 ( 7.282eV) occ=1.000 0.2675974E+00 ( 7.282eV) occ=1.000 0.2675961E+00 ( 7.282eV) occ=1.000 0.2675957E+00 ( 7.282eV) occ=1.000 0.2675929E+00 ( 7.282eV) occ=1.000 0.3206280E-01 ( 0.872eV) occ=1.000 0.3206118E-01 ( 0.872eV) occ=1.000 0.3206020E-01 ( 0.872eV) occ=1.000 0.3206008E-01 ( 0.872eV) occ=1.000 0.3205949E-01 ( 0.872eV) occ=1.000 0.3205850E-01 ( 0.872eV) occ=1.000 -0.2942703E+00 ( -8.008eV) occ=1.000 Total BAND energy : -0.4562102911E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33942 3.33940 -3.33941 ) - fixed 2 C ( -0.00001 -0.00001 3.33939 ) - fixed 3 C ( 0.00000 3.33939 -0.00001 ) - fixed 4 C ( 3.33940 0.00000 -0.00001 ) - fixed 5 C ( -1.66970 -1.66969 -1.66969 ) - fixed 6 C ( 1.66971 1.66970 -1.66971 ) - fixed 7 C ( 1.66969 -1.66970 1.66969 ) - fixed 8 C ( -1.66970 1.66969 1.66970 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.28917 0.00001 -0.00002 ) ( 0.00001 -3.28919 -0.00001 ) ( -0.00002 -0.00001 -3.28918 ) =================================================== |S| = 0.56970E+01 pressure = -.329E+01 au = -.968E+03 Mbar = -.968E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19057 0.00000 -0.00001 ) ( 0.00000 -0.19057 0.00000 ) ( -0.00001 0.00000 -0.19057 ) =================================================== |S| = 0.33007E+00 pressure = -.191E+00 au = -.561E+02 Mbar = -.561E+04 GPa = -.553E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11969 -0.00001 0.00003 ) ( -0.00001 0.11968 0.00002 ) ( 0.00003 0.00002 0.11969 ) =================================================== |S| = 0.20730E+00 pressure = 0.120E+00 au = 0.352E+02 Mbar = 0.352E+04 GPa = 0.348E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11746 0.00000 0.00000 ) ( 0.00000 0.11746 0.00000 ) ( 0.00000 0.00000 0.11746 ) =================================================== |S| = 0.20344E+00 pressure = 0.117E+00 au = 0.346E+02 Mbar = 0.346E+04 GPa = 0.341E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66646 0.00000 0.00000 ) ( 0.00000 0.66646 0.00000 ) ( 0.00000 0.00000 0.66646 ) =================================================== |S| = 0.11543E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66646 0.00000 0.00000 ) ( 0.00000 0.66646 0.00000 ) ( 0.00000 0.00000 0.66646 ) =================================================== |S| = 0.11543E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57628 0.00000 -0.00001 ) ( 0.00000 2.57629 -0.00001 ) ( -0.00001 -0.00001 2.57629 ) =================================================== |S| = 0.44623E+01 pressure = 0.258E+01 au = 0.758E+03 Mbar = 0.758E+05 GPa = 0.748E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00015 0.00000 -0.00001 ) ( 0.00000 0.00014 0.00000 ) ( -0.00001 0.00000 0.00014 ) =================================================== |S| = 0.24774E-03 pressure = 0.143E-03 au = 0.420E-01 Mbar = 0.420E+01 GPa = 0.415E+05 atm dE/da = 0.00015 dE/db = 0.00014 dE/dc = 0.00014 dE/dalpha = 0.00000 dE/dbeta = 0.00004 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.55540E-05 pressure = -.320E-05 au = -.943E-03 Mbar = -.943E-01 GPa = -.930E+03 atm Writing Crystallographic Information File:./perm/diamond333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.409737E+01 main loop : 0.219889E+02 epilogue : 0.801284E+00 total : 0.268875E+02 cputime/step: 0.845725E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.252755E+00 0.972136E-02 dot products : 0.496376E+01 0.190914E+00 geodesic : 0.286398E+01 0.110153E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.261574E+00 0.100605E-01 local pseudopotentials : 0.453401E-02 0.174385E-03 non-local pseudopotentials : 0.249963E+01 0.961397E-01 hartree potentials : 0.492811E-02 0.189543E-03 ion-ion interaction : 0.143602E+00 0.552316E-02 structure factors : 0.290240E-01 0.111631E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.143482E+01 0.551852E-01 queue fft : 0.101253E+02 0.389436E+00 queue fft (serial) : 0.537726E+01 0.206818E+00 queue fft (message passing): 0.452851E+01 0.174173E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:43:34 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.62102911 -2.4D-06 0.00015 0.00004 0.00082 0.00272 397.8 ok 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 Fri Aug 27 10:43:34 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.678 0.000 0.000 > a2=< 0.000 6.678 0.000 > a3=< 0.000 0.000 6.678 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.678 b= 6.678 c= 6.678 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.314 0.314 0.314> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.314 0.314> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.314 0.314 0.314> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.314 0.000 0.314> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.314> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.314 0.000 -0.314> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.314 -0.314 0.314> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.314 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.314 0.314 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.314 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.314 -0.314 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.314 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:43:38 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562102916E+02 -0.47640E-07 0.16340E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:43:42 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102916E+02 ( -0.57026E+01/ion) total orbital energy: 0.5461353130E+01 ( 0.34133E+00/electron) hartree energy : 0.3818222069E+01 ( 0.23864E+00/electron) exc-corr energy : -0.1434593374E+02 ( -0.89662E+00/electron) ion-ion energy : -0.5162297288E+02 ( -0.64529E+01/ion) K.S. kinetic energy : 0.3295478410E+02 ( 0.20597E+01/electron) K.S. V_l energy : -0.1602571519E+02 ( -0.10016E+01/electron) K.S. V_nl energy : -0.3994135230E+00 ( -0.24963E-01/electron) K.S. V_Hart energy : 0.7636444139E+01 ( 0.47728E+00/electron) K.S. V_xc energy : -0.1870474640E+02 ( -0.11690E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8342773810E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4162547E+00 ( 11.327eV) occ=1.000 0.4162537E+00 ( 11.327eV) occ=1.000 0.3547945E+00 ( 9.655eV) occ=1.000 0.3547938E+00 ( 9.655eV) occ=1.000 0.3547922E+00 ( 9.654eV) occ=1.000 0.3184675E+00 ( 8.666eV) occ=1.000 0.3184665E+00 ( 8.666eV) occ=1.000 0.3184658E+00 ( 8.666eV) occ=1.000 0.1562072E+00 ( 4.251eV) occ=1.000 0.5745734E-01 ( 1.564eV) occ=1.000 0.5745720E-01 ( 1.564eV) occ=1.000 0.5745629E-01 ( 1.563eV) occ=1.000 -0.7779235E-01 ( -2.117eV) occ=1.000 -0.7779319E-01 ( -2.117eV) occ=1.000 -0.7779409E-01 ( -2.117eV) occ=1.000 -0.1809939E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.314 0.314> orbital energies: 0.4515428E+00 ( 12.287eV) occ=1.000 0.3279439E+00 ( 8.924eV) occ=1.000 0.3241194E+00 ( 8.820eV) occ=1.000 0.3239216E+00 ( 8.814eV) occ=1.000 0.3239215E+00 ( 8.814eV) occ=1.000 0.2932042E+00 ( 7.979eV) occ=1.000 0.2308296E+00 ( 6.281eV) occ=1.000 0.2308295E+00 ( 6.281eV) occ=1.000 0.1833055E+00 ( 4.988eV) occ=1.000 0.1833055E+00 ( 4.988eV) occ=1.000 0.1533336E+00 ( 4.172eV) occ=1.000 0.9983592E-01 ( 2.717eV) occ=1.000 -0.1510144E-01 ( -0.411eV) occ=1.000 -0.1082347E+00 ( -2.945eV) occ=1.000 -0.1082347E+00 ( -2.945eV) occ=1.000 -0.2180466E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.314 0.314 0.314> orbital energies: 0.4162557E+00 ( 11.327eV) occ=1.000 0.4162549E+00 ( 11.327eV) occ=1.000 0.3547948E+00 ( 9.655eV) occ=1.000 0.3547931E+00 ( 9.654eV) occ=1.000 0.3547930E+00 ( 9.654eV) occ=1.000 0.3184678E+00 ( 8.666eV) occ=1.000 0.3184662E+00 ( 8.666eV) occ=1.000 0.3184650E+00 ( 8.666eV) occ=1.000 0.1562059E+00 ( 4.251eV) occ=1.000 0.5745740E-01 ( 1.564eV) occ=1.000 0.5745689E-01 ( 1.563eV) occ=1.000 0.5745570E-01 ( 1.563eV) occ=1.000 -0.7779193E-01 ( -2.117eV) occ=1.000 -0.7779222E-01 ( -2.117eV) occ=1.000 -0.7779380E-01 ( -2.117eV) occ=1.000 -0.1809945E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.314 0.000 0.314> orbital energies: 0.4515418E+00 ( 12.287eV) occ=1.000 0.3279423E+00 ( 8.924eV) occ=1.000 0.3241205E+00 ( 8.820eV) occ=1.000 0.3239212E+00 ( 8.814eV) occ=1.000 0.3239208E+00 ( 8.814eV) occ=1.000 0.2932045E+00 ( 7.979eV) occ=1.000 0.2308303E+00 ( 6.281eV) occ=1.000 0.2308300E+00 ( 6.281eV) occ=1.000 0.1833060E+00 ( 4.988eV) occ=1.000 0.1833060E+00 ( 4.988eV) occ=1.000 0.1533343E+00 ( 4.172eV) occ=1.000 0.9983660E-01 ( 2.717eV) occ=1.000 -0.1510113E-01 ( -0.411eV) occ=1.000 -0.1082352E+00 ( -2.945eV) occ=1.000 -0.1082354E+00 ( -2.945eV) occ=1.000 -0.2180466E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.314> orbital energies: 0.4219568E+00 ( 11.482eV) occ=1.000 0.4069093E+00 ( 11.073eV) occ=1.000 0.4069085E+00 ( 11.073eV) occ=1.000 0.3046691E+00 ( 8.291eV) occ=1.000 0.3046683E+00 ( 8.291eV) occ=1.000 0.2402317E+00 ( 6.537eV) occ=1.000 0.2114176E+00 ( 5.753eV) occ=1.000 0.2114173E+00 ( 5.753eV) occ=1.000 0.2114164E+00 ( 5.753eV) occ=1.000 0.2114153E+00 ( 5.753eV) occ=1.000 0.5309877E-01 ( 1.445eV) occ=1.000 0.5309819E-01 ( 1.445eV) occ=1.000 0.5309657E-01 ( 1.445eV) occ=1.000 0.5309574E-01 ( 1.445eV) occ=1.000 -0.1433888E+00 ( -3.902eV) occ=1.000 -0.2558729E+00 ( -6.963eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.314 0.000 -0.314> orbital energies: 0.4515426E+00 ( 12.287eV) occ=1.000 0.3279450E+00 ( 8.924eV) occ=1.000 0.3241190E+00 ( 8.820eV) occ=1.000 0.3239207E+00 ( 8.814eV) occ=1.000 0.3239203E+00 ( 8.814eV) occ=1.000 0.2932044E+00 ( 7.979eV) occ=1.000 0.2308310E+00 ( 6.281eV) occ=1.000 0.2308307E+00 ( 6.281eV) occ=1.000 0.1833051E+00 ( 4.988eV) occ=1.000 0.1833050E+00 ( 4.988eV) occ=1.000 0.1533340E+00 ( 4.172eV) occ=1.000 0.9983738E-01 ( 2.717eV) occ=1.000 -0.1510396E-01 ( -0.411eV) occ=1.000 -0.1082337E+00 ( -2.945eV) occ=1.000 -0.1082340E+00 ( -2.945eV) occ=1.000 -0.2180473E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.314 -0.314 0.314> orbital energies: 0.4162552E+00 ( 11.327eV) occ=1.000 0.4162541E+00 ( 11.327eV) occ=1.000 0.3547954E+00 ( 9.655eV) occ=1.000 0.3547934E+00 ( 9.654eV) occ=1.000 0.3547918E+00 ( 9.654eV) occ=1.000 0.3184667E+00 ( 8.666eV) occ=1.000 0.3184667E+00 ( 8.666eV) occ=1.000 0.3184661E+00 ( 8.666eV) occ=1.000 0.1562066E+00 ( 4.251eV) occ=1.000 0.5745740E-01 ( 1.564eV) occ=1.000 0.5745675E-01 ( 1.563eV) occ=1.000 0.5745623E-01 ( 1.563eV) occ=1.000 -0.7779173E-01 ( -2.117eV) occ=1.000 -0.7779286E-01 ( -2.117eV) occ=1.000 -0.7779422E-01 ( -2.117eV) occ=1.000 -0.1809942E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.314 -0.314> orbital energies: 0.4515433E+00 ( 12.287eV) occ=1.000 0.3279454E+00 ( 8.924eV) occ=1.000 0.3241186E+00 ( 8.820eV) occ=1.000 0.3239213E+00 ( 8.814eV) occ=1.000 0.3239212E+00 ( 8.814eV) occ=1.000 0.2932042E+00 ( 7.979eV) occ=1.000 0.2308300E+00 ( 6.281eV) occ=1.000 0.2308299E+00 ( 6.281eV) occ=1.000 0.1833049E+00 ( 4.988eV) occ=1.000 0.1833048E+00 ( 4.988eV) occ=1.000 0.1533334E+00 ( 4.172eV) occ=1.000 0.9983644E-01 ( 2.717eV) occ=1.000 -0.1510315E-01 ( -0.411eV) occ=1.000 -0.1082338E+00 ( -2.945eV) occ=1.000 -0.1082339E+00 ( -2.945eV) occ=1.000 -0.2180471E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.314 0.314 -0.314> orbital energies: 0.4162569E+00 ( 11.327eV) occ=1.000 0.4162560E+00 ( 11.327eV) occ=1.000 0.3547942E+00 ( 9.655eV) occ=1.000 0.3547940E+00 ( 9.655eV) occ=1.000 0.3547930E+00 ( 9.654eV) occ=1.000 0.3184668E+00 ( 8.666eV) occ=1.000 0.3184657E+00 ( 8.666eV) occ=1.000 0.3184653E+00 ( 8.666eV) occ=1.000 0.1562046E+00 ( 4.251eV) occ=1.000 0.5745665E-01 ( 1.563eV) occ=1.000 0.5745654E-01 ( 1.563eV) occ=1.000 0.5745587E-01 ( 1.563eV) occ=1.000 -0.7779148E-01 ( -2.117eV) occ=1.000 -0.7779222E-01 ( -2.117eV) occ=1.000 -0.7779245E-01 ( -2.117eV) occ=1.000 -0.1809951E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.314 0.314 0.000> orbital energies: 0.4515425E+00 ( 12.287eV) occ=1.000 0.3279442E+00 ( 8.924eV) occ=1.000 0.3241194E+00 ( 8.820eV) occ=1.000 0.3239211E+00 ( 8.814eV) occ=1.000 0.3239206E+00 ( 8.814eV) occ=1.000 0.2932044E+00 ( 7.979eV) occ=1.000 0.2308306E+00 ( 6.281eV) occ=1.000 0.2308302E+00 ( 6.281eV) occ=1.000 0.1833053E+00 ( 4.988eV) occ=1.000 0.1833053E+00 ( 4.988eV) occ=1.000 0.1533340E+00 ( 4.172eV) occ=1.000 0.9983690E-01 ( 2.717eV) occ=1.000 -0.1510280E-01 ( -0.411eV) occ=1.000 -0.1082341E+00 ( -2.945eV) occ=1.000 -0.1082345E+00 ( -2.945eV) occ=1.000 -0.2180470E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.314 0.000> orbital energies: 0.4219571E+00 ( 11.482eV) occ=1.000 0.4069101E+00 ( 11.073eV) occ=1.000 0.4069075E+00 ( 11.073eV) occ=1.000 0.3046702E+00 ( 8.291eV) occ=1.000 0.3046668E+00 ( 8.290eV) occ=1.000 0.2402320E+00 ( 6.537eV) occ=1.000 0.2114175E+00 ( 5.753eV) occ=1.000 0.2114166E+00 ( 5.753eV) occ=1.000 0.2114163E+00 ( 5.753eV) occ=1.000 0.2114161E+00 ( 5.753eV) occ=1.000 0.5309818E-01 ( 1.445eV) occ=1.000 0.5309756E-01 ( 1.445eV) occ=1.000 0.5309679E-01 ( 1.445eV) occ=1.000 0.5309635E-01 ( 1.445eV) occ=1.000 -0.1433887E+00 ( -3.902eV) occ=1.000 -0.2558729E+00 ( -6.963eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.314 -0.314 0.000> orbital energies: 0.4515423E+00 ( 12.287eV) occ=1.000 0.3279436E+00 ( 8.924eV) occ=1.000 0.3241198E+00 ( 8.820eV) occ=1.000 0.3239212E+00 ( 8.814eV) occ=1.000 0.3239207E+00 ( 8.814eV) occ=1.000 0.2932044E+00 ( 7.979eV) occ=1.000 0.2308304E+00 ( 6.281eV) occ=1.000 0.2308300E+00 ( 6.281eV) occ=1.000 0.1833056E+00 ( 4.988eV) occ=1.000 0.1833055E+00 ( 4.988eV) occ=1.000 0.1533341E+00 ( 4.172eV) occ=1.000 0.9983666E-01 ( 2.717eV) occ=1.000 -0.1510216E-01 ( -0.411eV) occ=1.000 -0.1082345E+00 ( -2.945eV) occ=1.000 -0.1082348E+00 ( -2.945eV) occ=1.000 -0.2180469E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.314 0.000 0.000> orbital energies: 0.4219560E+00 ( 11.482eV) occ=1.000 0.4069101E+00 ( 11.073eV) occ=1.000 0.4069086E+00 ( 11.073eV) occ=1.000 0.3046704E+00 ( 8.291eV) occ=1.000 0.3046684E+00 ( 8.291eV) occ=1.000 0.2402307E+00 ( 6.537eV) occ=1.000 0.2114175E+00 ( 5.753eV) occ=1.000 0.2114169E+00 ( 5.753eV) occ=1.000 0.2114164E+00 ( 5.753eV) occ=1.000 0.2114155E+00 ( 5.753eV) occ=1.000 0.5309862E-01 ( 1.445eV) occ=1.000 0.5309860E-01 ( 1.445eV) occ=1.000 0.5309677E-01 ( 1.445eV) occ=1.000 0.5309639E-01 ( 1.445eV) occ=1.000 -0.1433892E+00 ( -3.902eV) occ=1.000 -0.2558730E+00 ( -6.963eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5029615E+00 ( 13.686eV) occ=1.000 0.5029612E+00 ( 13.686eV) occ=1.000 0.5029603E+00 ( 13.686eV) occ=1.000 0.2677006E+00 ( 7.285eV) occ=1.000 0.2677004E+00 ( 7.285eV) occ=1.000 0.2676992E+00 ( 7.285eV) occ=1.000 0.2676985E+00 ( 7.285eV) occ=1.000 0.2676984E+00 ( 7.285eV) occ=1.000 0.2676967E+00 ( 7.284eV) occ=1.000 0.3215588E-01 ( 0.875eV) occ=1.000 0.3215521E-01 ( 0.875eV) occ=1.000 0.3215488E-01 ( 0.875eV) occ=1.000 0.3215472E-01 ( 0.875eV) occ=1.000 0.3215465E-01 ( 0.875eV) occ=1.000 0.3215391E-01 ( 0.875eV) occ=1.000 -0.2942266E+00 ( -8.006eV) occ=1.000 Total BAND energy : -0.4562102916E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.437198E+01 main loop : 0.364971E+01 epilogue : 0.799603E+00 total : 0.882130E+01 cputime/step: 0.608286E+00 ( 6 evalulations, 2 linesearches) Time spent doing total step FFTs : 0.586076E-01 0.976793E-02 dot products : 0.794201E+00 0.132367E+00 geodesic : 0.437806E+00 0.729676E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.581644E-01 0.969406E-02 local pseudopotentials : 0.391006E-03 0.651677E-04 non-local pseudopotentials : 0.445021E+00 0.741702E-01 hartree potentials : 0.116205E-02 0.193675E-03 ion-ion interaction : 0.175450E-01 0.292416E-02 structure factors : 0.654817E-02 0.109136E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.355881E+00 0.593135E-01 queue fft : 0.233903E+01 0.389838E+00 queue fft (serial) : 0.124307E+01 0.207179E+00 queue fft (message passing): 0.104547E+01 0.174244E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:43:43 2010 <<< Line search: step= 1.00 grad=-2.0D-07 hess= 1.4D-07 energy= -45.621029 mode=accept new step= 1.00 predicted energy= -45.621029 -------- 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 C 6.0000 1.76700799 1.76700650 1.76700248 2 C 6.0000 -0.00000393 -0.00000234 1.76700875 3 C 6.0000 0.00000087 1.76700797 -0.00000234 4 C 6.0000 1.76701105 0.00000087 -0.00000393 5 C 6.0000 2.65051198 2.65050975 2.65050372 6 C 6.0000 0.88350006 0.88350091 2.65050999 7 C 6.0000 0.88350486 2.65051122 0.88349890 8 C 6.0000 2.65051505 0.88350411 0.88349731 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.534 0.000 0.000 > a2=< 0.000 3.534 0.000 > a3=< 0.000 0.000 3.534 > a= 3.534 b= 3.534 c= 3.534 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:43:43 2010 <<< ================ input data ======================== input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.678 0.000 0.000 > a2=< 0.000 6.678 0.000 > a3=< 0.000 0.000 6.678 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.678 b= 6.678 c= 6.678 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.314 0.314 0.314> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.314 0.314> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.314 0.314 0.314> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.314 0.000 0.314> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.314> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.314 0.000 -0.314> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.314 -0.314 0.314> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.314 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.314 0.314 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.314 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.314 -0.314 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.314 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 1465 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:43:44 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562102918E+02 -0.16408E-07 0.11124E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:43:47 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102918E+02 ( -0.57026E+01/ion) total orbital energy: 0.5461323425E+01 ( 0.34133E+00/electron) hartree energy : 0.3818189157E+01 ( 0.23864E+00/electron) exc-corr energy : -0.1434592059E+02 ( -0.89662E+00/electron) ion-ion energy : -0.5162297288E+02 ( -0.64529E+01/ion) K.S. kinetic energy : 0.3295474057E+02 ( 0.20597E+01/electron) K.S. V_l energy : -0.1602561789E+02 ( -0.10016E+01/electron) K.S. V_nl energy : -0.3994475425E+00 ( -0.24965E-01/electron) K.S. V_Hart energy : 0.7636378313E+01 ( 0.47727E+00/electron) K.S. V_xc energy : -0.1870473002E+02 ( -0.11690E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8342780635E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4162535E+00 ( 11.327eV) occ=1.000 0.4162526E+00 ( 11.327eV) occ=1.000 0.3547934E+00 ( 9.654eV) occ=1.000 0.3547928E+00 ( 9.654eV) occ=1.000 0.3547912E+00 ( 9.654eV) occ=1.000 0.3184665E+00 ( 8.666eV) occ=1.000 0.3184655E+00 ( 8.666eV) occ=1.000 0.3184648E+00 ( 8.666eV) occ=1.000 0.1562063E+00 ( 4.251eV) occ=1.000 0.5745655E-01 ( 1.563eV) occ=1.000 0.5745643E-01 ( 1.563eV) occ=1.000 0.5745553E-01 ( 1.563eV) occ=1.000 -0.7779320E-01 ( -2.117eV) occ=1.000 -0.7779405E-01 ( -2.117eV) occ=1.000 -0.7779495E-01 ( -2.117eV) occ=1.000 -0.1809947E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.314 0.314> orbital energies: 0.4515417E+00 ( 12.287eV) occ=1.000 0.3279429E+00 ( 8.924eV) occ=1.000 0.3241185E+00 ( 8.820eV) occ=1.000 0.3239206E+00 ( 8.814eV) occ=1.000 0.3239205E+00 ( 8.814eV) occ=1.000 0.2932032E+00 ( 7.979eV) occ=1.000 0.2308287E+00 ( 6.281eV) occ=1.000 0.2308286E+00 ( 6.281eV) occ=1.000 0.1833045E+00 ( 4.988eV) occ=1.000 0.1833045E+00 ( 4.988eV) occ=1.000 0.1533329E+00 ( 4.172eV) occ=1.000 0.9983498E-01 ( 2.717eV) occ=1.000 -0.1510234E-01 ( -0.411eV) occ=1.000 -0.1082355E+00 ( -2.945eV) occ=1.000 -0.1082356E+00 ( -2.945eV) occ=1.000 -0.2180474E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.314 0.314 0.314> orbital energies: 0.4162546E+00 ( 11.327eV) occ=1.000 0.4162537E+00 ( 11.327eV) occ=1.000 0.3547938E+00 ( 9.655eV) occ=1.000 0.3547920E+00 ( 9.654eV) occ=1.000 0.3547919E+00 ( 9.654eV) occ=1.000 0.3184667E+00 ( 8.666eV) occ=1.000 0.3184652E+00 ( 8.666eV) occ=1.000 0.3184639E+00 ( 8.666eV) occ=1.000 0.1562050E+00 ( 4.251eV) occ=1.000 0.5745660E-01 ( 1.563eV) occ=1.000 0.5745610E-01 ( 1.563eV) occ=1.000 0.5745494E-01 ( 1.563eV) occ=1.000 -0.7779277E-01 ( -2.117eV) occ=1.000 -0.7779306E-01 ( -2.117eV) occ=1.000 -0.7779466E-01 ( -2.117eV) occ=1.000 -0.1809953E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.314 0.000 0.314> orbital energies: 0.4515407E+00 ( 12.287eV) occ=1.000 0.3279413E+00 ( 8.924eV) occ=1.000 0.3241195E+00 ( 8.820eV) occ=1.000 0.3239202E+00 ( 8.814eV) occ=1.000 0.3239198E+00 ( 8.814eV) occ=1.000 0.2932035E+00 ( 7.979eV) occ=1.000 0.2308294E+00 ( 6.281eV) occ=1.000 0.2308291E+00 ( 6.281eV) occ=1.000 0.1833050E+00 ( 4.988eV) occ=1.000 0.1833050E+00 ( 4.988eV) occ=1.000 0.1533336E+00 ( 4.172eV) occ=1.000 0.9983565E-01 ( 2.717eV) occ=1.000 -0.1510202E-01 ( -0.411eV) occ=1.000 -0.1082360E+00 ( -2.945eV) occ=1.000 -0.1082362E+00 ( -2.945eV) occ=1.000 -0.2180474E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.314> orbital energies: 0.4219556E+00 ( 11.482eV) occ=1.000 0.4069082E+00 ( 11.073eV) occ=1.000 0.4069075E+00 ( 11.073eV) occ=1.000 0.3046681E+00 ( 8.291eV) occ=1.000 0.3046673E+00 ( 8.290eV) occ=1.000 0.2402306E+00 ( 6.537eV) occ=1.000 0.2114167E+00 ( 5.753eV) occ=1.000 0.2114164E+00 ( 5.753eV) occ=1.000 0.2114156E+00 ( 5.753eV) occ=1.000 0.2114145E+00 ( 5.753eV) occ=1.000 0.5309786E-01 ( 1.445eV) occ=1.000 0.5309726E-01 ( 1.445eV) occ=1.000 0.5309560E-01 ( 1.445eV) occ=1.000 0.5309479E-01 ( 1.445eV) occ=1.000 -0.1433896E+00 ( -3.902eV) occ=1.000 -0.2558737E+00 ( -6.963eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.314 0.000 -0.314> orbital energies: 0.4515415E+00 ( 12.287eV) occ=1.000 0.3279440E+00 ( 8.924eV) occ=1.000 0.3241181E+00 ( 8.820eV) occ=1.000 0.3239197E+00 ( 8.814eV) occ=1.000 0.3239194E+00 ( 8.814eV) occ=1.000 0.2932034E+00 ( 7.979eV) occ=1.000 0.2308301E+00 ( 6.281eV) occ=1.000 0.2308298E+00 ( 6.281eV) occ=1.000 0.1833041E+00 ( 4.988eV) occ=1.000 0.1833040E+00 ( 4.988eV) occ=1.000 0.1533333E+00 ( 4.172eV) occ=1.000 0.9983648E-01 ( 2.717eV) occ=1.000 -0.1510488E-01 ( -0.411eV) occ=1.000 -0.1082345E+00 ( -2.945eV) occ=1.000 -0.1082348E+00 ( -2.945eV) occ=1.000 -0.2180481E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.314 -0.314 0.314> orbital energies: 0.4162541E+00 ( 11.327eV) occ=1.000 0.4162530E+00 ( 11.327eV) occ=1.000 0.3547943E+00 ( 9.655eV) occ=1.000 0.3547923E+00 ( 9.654eV) occ=1.000 0.3547908E+00 ( 9.654eV) occ=1.000 0.3184657E+00 ( 8.666eV) occ=1.000 0.3184656E+00 ( 8.666eV) occ=1.000 0.3184651E+00 ( 8.666eV) occ=1.000 0.1562057E+00 ( 4.251eV) occ=1.000 0.5745661E-01 ( 1.563eV) occ=1.000 0.5745598E-01 ( 1.563eV) occ=1.000 0.5745548E-01 ( 1.563eV) occ=1.000 -0.7779258E-01 ( -2.117eV) occ=1.000 -0.7779371E-01 ( -2.117eV) occ=1.000 -0.7779508E-01 ( -2.117eV) occ=1.000 -0.1809950E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.314 -0.314> orbital energies: 0.4515421E+00 ( 12.287eV) occ=1.000 0.3279444E+00 ( 8.924eV) occ=1.000 0.3241176E+00 ( 8.820eV) occ=1.000 0.3239204E+00 ( 8.814eV) occ=1.000 0.3239203E+00 ( 8.814eV) occ=1.000 0.2932032E+00 ( 7.979eV) occ=1.000 0.2308291E+00 ( 6.281eV) occ=1.000 0.2308290E+00 ( 6.281eV) occ=1.000 0.1833039E+00 ( 4.988eV) occ=1.000 0.1833038E+00 ( 4.988eV) occ=1.000 0.1533327E+00 ( 4.172eV) occ=1.000 0.9983553E-01 ( 2.717eV) occ=1.000 -0.1510407E-01 ( -0.411eV) occ=1.000 -0.1082346E+00 ( -2.945eV) occ=1.000 -0.1082347E+00 ( -2.945eV) occ=1.000 -0.2180478E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.314 0.314 -0.314> orbital energies: 0.4162557E+00 ( 11.327eV) occ=1.000 0.4162549E+00 ( 11.327eV) occ=1.000 0.3547932E+00 ( 9.654eV) occ=1.000 0.3547930E+00 ( 9.654eV) occ=1.000 0.3547919E+00 ( 9.654eV) occ=1.000 0.3184658E+00 ( 8.666eV) occ=1.000 0.3184647E+00 ( 8.666eV) occ=1.000 0.3184643E+00 ( 8.666eV) occ=1.000 0.1562037E+00 ( 4.251eV) occ=1.000 0.5745586E-01 ( 1.563eV) occ=1.000 0.5745575E-01 ( 1.563eV) occ=1.000 0.5745509E-01 ( 1.563eV) occ=1.000 -0.7779232E-01 ( -2.117eV) occ=1.000 -0.7779307E-01 ( -2.117eV) occ=1.000 -0.7779330E-01 ( -2.117eV) occ=1.000 -0.1809959E+00 ( -4.925eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.314 0.314 0.000> orbital energies: 0.4515414E+00 ( 12.287eV) occ=1.000 0.3279432E+00 ( 8.924eV) occ=1.000 0.3241184E+00 ( 8.820eV) occ=1.000 0.3239201E+00 ( 8.814eV) occ=1.000 0.3239196E+00 ( 8.814eV) occ=1.000 0.2932034E+00 ( 7.979eV) occ=1.000 0.2308297E+00 ( 6.281eV) occ=1.000 0.2308294E+00 ( 6.281eV) occ=1.000 0.1833043E+00 ( 4.988eV) occ=1.000 0.1833043E+00 ( 4.988eV) occ=1.000 0.1533332E+00 ( 4.172eV) occ=1.000 0.9983599E-01 ( 2.717eV) occ=1.000 -0.1510371E-01 ( -0.411eV) occ=1.000 -0.1082349E+00 ( -2.945eV) occ=1.000 -0.1082353E+00 ( -2.945eV) occ=1.000 -0.2180478E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.314 0.000> orbital energies: 0.4219559E+00 ( 11.482eV) occ=1.000 0.4069090E+00 ( 11.073eV) occ=1.000 0.4069064E+00 ( 11.073eV) occ=1.000 0.3046692E+00 ( 8.291eV) occ=1.000 0.3046658E+00 ( 8.290eV) occ=1.000 0.2402310E+00 ( 6.537eV) occ=1.000 0.2114166E+00 ( 5.753eV) occ=1.000 0.2114158E+00 ( 5.753eV) occ=1.000 0.2114155E+00 ( 5.753eV) occ=1.000 0.2114153E+00 ( 5.753eV) occ=1.000 0.5309725E-01 ( 1.445eV) occ=1.000 0.5309664E-01 ( 1.445eV) occ=1.000 0.5309584E-01 ( 1.445eV) occ=1.000 0.5309540E-01 ( 1.445eV) occ=1.000 -0.1433895E+00 ( -3.902eV) occ=1.000 -0.2558736E+00 ( -6.963eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.314 -0.314 0.000> orbital energies: 0.4515412E+00 ( 12.287eV) occ=1.000 0.3279426E+00 ( 8.924eV) occ=1.000 0.3241188E+00 ( 8.820eV) occ=1.000 0.3239202E+00 ( 8.814eV) occ=1.000 0.3239198E+00 ( 8.814eV) occ=1.000 0.2932034E+00 ( 7.979eV) occ=1.000 0.2308295E+00 ( 6.281eV) occ=1.000 0.2308291E+00 ( 6.281eV) occ=1.000 0.1833046E+00 ( 4.988eV) occ=1.000 0.1833045E+00 ( 4.988eV) occ=1.000 0.1533334E+00 ( 4.172eV) occ=1.000 0.9983574E-01 ( 2.717eV) occ=1.000 -0.1510306E-01 ( -0.411eV) occ=1.000 -0.1082353E+00 ( -2.945eV) occ=1.000 -0.1082356E+00 ( -2.945eV) occ=1.000 -0.2180476E+00 ( -5.933eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.314 0.000 0.000> orbital energies: 0.4219548E+00 ( 11.482eV) occ=1.000 0.4069090E+00 ( 11.073eV) occ=1.000 0.4069076E+00 ( 11.073eV) occ=1.000 0.3046694E+00 ( 8.291eV) occ=1.000 0.3046674E+00 ( 8.290eV) occ=1.000 0.2402297E+00 ( 6.537eV) occ=1.000 0.2114166E+00 ( 5.753eV) occ=1.000 0.2114161E+00 ( 5.753eV) occ=1.000 0.2114155E+00 ( 5.753eV) occ=1.000 0.2114147E+00 ( 5.753eV) occ=1.000 0.5309769E-01 ( 1.445eV) occ=1.000 0.5309768E-01 ( 1.445eV) occ=1.000 0.5309580E-01 ( 1.445eV) occ=1.000 0.5309544E-01 ( 1.445eV) occ=1.000 -0.1433900E+00 ( -3.902eV) occ=1.000 -0.2558738E+00 ( -6.963eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5029603E+00 ( 13.686eV) occ=1.000 0.5029600E+00 ( 13.686eV) occ=1.000 0.5029591E+00 ( 13.686eV) occ=1.000 0.2676996E+00 ( 7.285eV) occ=1.000 0.2676994E+00 ( 7.285eV) occ=1.000 0.2676983E+00 ( 7.284eV) occ=1.000 0.2676975E+00 ( 7.284eV) occ=1.000 0.2676974E+00 ( 7.284eV) occ=1.000 0.2676958E+00 ( 7.284eV) occ=1.000 0.3215501E-01 ( 0.875eV) occ=1.000 0.3215433E-01 ( 0.875eV) occ=1.000 0.3215398E-01 ( 0.875eV) occ=1.000 0.3215381E-01 ( 0.875eV) occ=1.000 0.3215378E-01 ( 0.875eV) occ=1.000 0.3215301E-01 ( 0.875eV) occ=1.000 -0.2942273E+00 ( -8.006eV) occ=1.000 Total BAND energy : -0.4562102918E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33917 -3.33915 -3.33917 ) - fixed 2 C ( -0.00001 0.00000 3.33916 ) - fixed 3 C ( 0.00000 3.33916 0.00000 ) - fixed 4 C ( 3.33917 0.00000 -0.00001 ) - fixed 5 C ( -1.66958 -1.66958 -1.66958 ) - fixed 6 C ( 1.66959 1.66958 -1.66959 ) - fixed 7 C ( 1.66958 -1.66958 1.66958 ) - fixed 8 C ( -1.66959 1.66958 1.66958 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.28972 0.00000 -0.00001 ) ( 0.00000 -3.28972 0.00000 ) ( -0.00001 0.00000 -3.28972 ) =================================================== |S| = 0.56980E+01 pressure = -.329E+01 au = -.968E+03 Mbar = -.968E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19058 0.00000 0.00000 ) ( 0.00000 -0.19058 0.00000 ) ( 0.00000 0.00000 -0.19058 ) =================================================== |S| = 0.33009E+00 pressure = -.191E+00 au = -.561E+02 Mbar = -.561E+04 GPa = -.553E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11955 -0.00001 0.00002 ) ( -0.00001 0.11955 0.00001 ) ( 0.00002 0.00001 0.11955 ) =================================================== |S| = 0.20707E+00 pressure = 0.120E+00 au = 0.352E+02 Mbar = 0.352E+04 GPa = 0.347E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11749 0.00000 0.00000 ) ( 0.00000 0.11749 0.00000 ) ( 0.00000 0.00000 0.11749 ) =================================================== |S| = 0.20350E+00 pressure = 0.117E+00 au = 0.346E+02 Mbar = 0.346E+04 GPa = 0.341E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66654 0.00000 0.00000 ) ( 0.00000 0.66654 0.00000 ) ( 0.00000 0.00000 0.66654 ) =================================================== |S| = 0.11545E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66654 0.00000 0.00000 ) ( 0.00000 0.66654 0.00000 ) ( 0.00000 0.00000 0.66654 ) =================================================== |S| = 0.11545E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57664 0.00000 -0.00001 ) ( 0.00000 2.57665 0.00000 ) ( -0.00001 0.00000 2.57664 ) =================================================== |S| = 0.44629E+01 pressure = 0.258E+01 au = 0.758E+03 Mbar = 0.758E+05 GPa = 0.748E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00007 0.00000 0.00000 ) ( 0.00000 -0.00007 0.00000 ) ( 0.00000 0.00000 -0.00007 ) =================================================== |S| = 0.12108E-03 pressure = -.698E-04 au = -.205E-01 Mbar = -.205E+01 GPa = -.203E+05 atm dE/da = -0.00007 dE/db = -0.00007 dE/dc = -0.00007 dE/dalpha = 0.00000 dE/dbeta = -0.00002 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.27148E-05 pressure = 0.157E-05 au = 0.461E-03 Mbar = 0.461E-01 GPa = 0.455E+03 atm Writing Crystallographic Information File:./perm/diamond333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.157056E+01 main loop : 0.838516E+01 epilogue : 0.808113E+00 total : 0.107638E+02 cputime/step: 0.167703E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.521204E-01 0.104241E-01 dot products : 0.111800E+01 0.223601E+00 geodesic : 0.242167E+00 0.484334E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.578368E-01 0.115674E-01 local pseudopotentials : 0.461268E-02 0.922537E-03 non-local pseudopotentials : 0.110072E+01 0.220144E+00 hartree potentials : 0.957966E-03 0.191593E-03 ion-ion interaction : 0.128157E+00 0.256314E-01 structure factors : 0.939004E-02 0.187801E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.344108E+00 0.688215E-01 queue fft : 0.195626E+01 0.391252E+00 queue fft (serial) : 0.104228E+01 0.208456E+00 queue fft (message passing): 0.871134E+00 0.174227E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:43:53 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -45.62102918 -7.2D-08 0.00007 0.00002 0.00014 0.00047 417.4 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -45.62102918 -7.2D-08 0.00007 0.00002 0.00014 0.00047 417.4 ok ok 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 C 6.0000 1.76700799 1.76700650 1.76700248 2 C 6.0000 -0.00000393 -0.00000234 1.76700875 3 C 6.0000 0.00000087 1.76700797 -0.00000234 4 C 6.0000 1.76701105 0.00000087 -0.00000393 5 C 6.0000 2.65051198 2.65050975 2.65050372 6 C 6.0000 0.88350006 0.88350091 2.65050999 7 C 6.0000 0.88350486 2.65051122 0.88349890 8 C 6.0000 2.65051505 0.88350411 0.88349731 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.534 0.000 0.000 > a2=< 0.000 3.534 0.000 > a3=< 0.000 0.000 3.534 > a= 3.534 b= 3.534 c= 3.534 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.89179 | 1.53027 6 C | 1 C | 2.89181 | 1.53028 6 C | 2 C | 2.89179 | 1.53027 7 C | 1 C | 2.89180 | 1.53027 7 C | 3 C | 2.89179 | 1.53027 8 C | 1 C | 2.89180 | 1.53028 8 C | 4 C | 2.89179 | 1.53027 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.47 5 C | 1 C | 7 C | 109.47 5 C | 1 C | 8 C | 109.47 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.47 7 C | 1 C | 8 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Task times cpu: 149.7s wall: 168.1s NWChem Input Module ------------------- Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization 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) = 40 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 STRESS !!!!!!!!!!!!!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 22.3001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 22.3000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 22.3000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 22.3001 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 22.3000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 22.3000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.3001 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.3000 9 10 11 12 13 14 15 16 9 22.3000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 22.3001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 22.3000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 22.3000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 22.3001 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 22.3000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.3000 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.3001 17 18 19 20 21 22 23 24 17 22.3000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 22.3000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 22.3001 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 22.3000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22.3000 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 22.3001 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.3000 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.3000 25 26 27 28 29 30 31 32 25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 33 33 0.5000 -------- 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 C 6.0000 1.76700799 1.76700650 1.76700248 2 C 6.0000 -0.00000393 -0.00000234 1.76700875 3 C 6.0000 0.00000087 1.76700797 -0.00000234 4 C 6.0000 1.76701105 0.00000087 -0.00000393 5 C 6.0000 2.65051198 2.65050975 2.65050372 6 C 6.0000 0.88350006 0.88350091 2.65050999 7 C 6.0000 0.88350486 2.65051122 0.88349890 8 C 6.0000 2.65051505 0.88350411 0.88349731 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.534 0.000 0.000 > a2=< 0.000 3.534 0.000 > a3=< 0.000 0.000 3.534 > a= 3.534 b= 3.534 c= 3.534 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:43:54 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 14 not equal 32 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.328006E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.945024E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.194913E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.715128E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.295238E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.757247E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.631914E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.753867E-04 ( 0.159999E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.839778E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.586474E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.564848E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.508406E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.407638E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.531157E-04 ( 0.159999E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.531160E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 16 - error(before)= 0.599703E-04 ( 0.159999E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.531158E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 18 - error(before)= 0.469761E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 19 - error(before)= 0.469761E-04 ( 0.160000E+02) - error(after)= 0.532907E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.531158E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 21 - error(before)= 0.469761E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.148748E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.148744E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 24 - error(before)= 0.469761E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 25 - error(before)= 0.469762E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.148745E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.148749E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 28 - error(before)= 0.469760E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.531159E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 30 - error(before)= 0.469762E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 31 - error(before)= 0.469761E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.531159E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.678 0.000 0.000 > a2=< 0.000 6.678 0.000 > a3=< 0.000 0.000 6.678 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.678 b= 6.678 c= 6.678 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 32 weight= 0.031 ks=< 0.375 0.375 0.375 >, k=< 0.353 0.353 0.353> weight= 0.031 ks=< 0.125 0.375 0.375 >, k=< 0.118 0.353 0.353> weight= 0.031 ks=< -0.125 0.375 0.375 >, k=< -0.118 0.353 0.353> weight= 0.031 ks=< -0.375 0.375 0.375 >, k=< -0.353 0.353 0.353> weight= 0.031 ks=< 0.375 0.125 0.375 >, k=< 0.353 0.118 0.353> weight= 0.031 ks=< 0.125 0.125 0.375 >, k=< 0.118 0.118 0.353> weight= 0.031 ks=< -0.125 0.125 0.375 >, k=< -0.118 0.118 0.353> weight= 0.031 ks=< -0.375 0.125 0.375 >, k=< -0.353 0.118 0.353> weight= 0.031 ks=< 0.375 -0.125 0.375 >, k=< 0.353 -0.118 0.353> weight= 0.031 ks=< 0.125 -0.125 0.375 >, k=< 0.118 -0.118 0.353> weight= 0.031 ks=< -0.125 -0.125 0.375 >, k=< -0.118 -0.118 0.353> weight= 0.031 ks=< 0.375 0.125 -0.375 >, k=< 0.353 0.118 -0.353> weight= 0.031 ks=< 0.375 -0.375 0.375 >, k=< 0.353 -0.353 0.353> weight= 0.031 ks=< 0.125 -0.375 0.375 >, k=< 0.118 -0.353 0.353> weight= 0.031 ks=< 0.125 0.375 -0.375 >, k=< 0.118 0.353 -0.353> weight= 0.031 ks=< 0.375 0.375 -0.375 >, k=< 0.353 0.353 -0.353> weight= 0.031 ks=< 0.375 0.375 0.125 >, k=< 0.353 0.353 0.118> weight= 0.031 ks=< 0.125 0.375 0.125 >, k=< 0.118 0.353 0.118> weight= 0.031 ks=< -0.125 0.375 0.125 >, k=< -0.118 0.353 0.118> weight= 0.031 ks=< -0.375 0.375 0.125 >, k=< -0.353 0.353 0.118> weight= 0.031 ks=< 0.375 0.125 0.125 >, k=< 0.353 0.118 0.118> weight= 0.031 ks=< 0.125 0.125 0.125 >, k=< 0.118 0.118 0.118> weight= 0.031 ks=< -0.125 0.125 0.125 >, k=< -0.118 0.118 0.118> weight= 0.031 ks=< 0.375 -0.125 -0.125 >, k=< 0.353 -0.118 -0.118> weight= 0.031 ks=< 0.375 -0.125 0.125 >, k=< 0.353 -0.118 0.118> weight= 0.031 ks=< 0.125 -0.125 0.125 >, k=< 0.118 -0.118 0.118> weight= 0.031 ks=< 0.125 0.125 -0.125 >, k=< 0.118 0.118 -0.118> weight= 0.031 ks=< 0.375 0.125 -0.125 >, k=< 0.353 0.118 -0.118> weight= 0.031 ks=< 0.375 -0.375 0.125 >, k=< 0.353 -0.353 0.118> weight= 0.031 ks=< -0.125 0.375 -0.125 >, k=< -0.118 0.353 -0.118> weight= 0.031 ks=< 0.125 0.375 -0.125 >, k=< 0.118 0.353 -0.118> weight= 0.031 ks=< 0.375 0.375 -0.125 >, k=< 0.353 0.353 -0.118> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 15 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 16 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 17 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 18 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 19 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 20 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 21 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 22 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 23 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 24 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 25 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 26 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 27 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 28 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 29 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 30 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 31 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 32 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:44:01 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4548463669E+02 -0.53591E-01 0.35697E-02 - 10 steepest descent iterations performed 20 -0.4562047142E+02 -0.13933E-02 0.79003E-04 30 -0.4562339885E+02 -0.36786E-04 0.82494E-05 40 -0.4562347687E+02 -0.10334E-05 0.83621E-07 50 -0.4562347921E+02 -0.95263E-07 0.18162E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:47:15 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562347921E+02 ( -0.57029E+01/ion) total orbital energy: 0.5453969120E+01 ( 0.34087E+00/electron) hartree energy : 0.3812757137E+01 ( 0.23830E+00/electron) exc-corr energy : -0.1434380099E+02 ( -0.89649E+00/electron) ion-ion energy : -0.5162297288E+02 ( -0.64529E+01/ion) K.S. kinetic energy : 0.3293376460E+02 ( 0.20584E+01/electron) K.S. V_l energy : -0.1601242011E+02 ( -0.10008E+01/electron) K.S. V_nl energy : -0.3908069702E+00 ( -0.24425E-01/electron) K.S. V_Hart energy : 0.7625514275E+01 ( 0.47659E+00/electron) K.S. V_xc energy : -0.1870208268E+02 ( -0.11689E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8343958188E+00 Brillouin zone point: 1 weight= 0.031250 k =< 0.375 0.375 0.375> . =< 0.353 0.353 0.353> orbital energies: 0.4082968E+00 ( 11.110eV) occ=1.000 0.4082957E+00 ( 11.110eV) occ=1.000 0.3711132E+00 ( 10.099eV) occ=1.000 0.3711127E+00 ( 10.099eV) occ=1.000 0.3711112E+00 ( 10.099eV) occ=1.000 0.3490323E+00 ( 9.498eV) occ=1.000 0.3490310E+00 ( 9.498eV) occ=1.000 0.3490305E+00 ( 9.498eV) occ=1.000 0.1075272E+00 ( 2.926eV) occ=1.000 0.3681617E-01 ( 1.002eV) occ=1.000 0.3681602E-01 ( 1.002eV) occ=1.000 0.3681562E-01 ( 1.002eV) occ=1.000 -0.7896484E-01 ( -2.149eV) occ=1.000 -0.7896564E-01 ( -2.149eV) occ=1.000 -0.7896696E-01 ( -2.149eV) occ=1.000 -0.1523373E+00 ( -4.145eV) occ=1.000 Brillouin zone point: 2 weight= 0.031250 k =< 0.125 0.375 0.375> . =< 0.118 0.353 0.353> orbital energies: 0.4340291E+00 ( 11.811eV) occ=1.000 0.3506729E+00 ( 9.542eV) occ=1.000 0.3506721E+00 ( 9.542eV) occ=1.000 0.3457855E+00 ( 9.409eV) occ=1.000 0.3408219E+00 ( 9.274eV) occ=1.000 0.2701537E+00 ( 7.351eV) occ=1.000 0.2701520E+00 ( 7.351eV) occ=1.000 0.2158415E+00 ( 5.873eV) occ=1.000 0.2157838E+00 ( 5.872eV) occ=1.000 0.1387759E+00 ( 3.776eV) occ=1.000 0.1387744E+00 ( 3.776eV) occ=1.000 0.7345054E-01 ( 1.999eV) occ=1.000 -0.4156781E-01 ( -1.131eV) occ=1.000 -0.1116827E+00 ( -3.039eV) occ=1.000 -0.1116834E+00 ( -3.039eV) occ=1.000 -0.1931080E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 3 weight= 0.031250 k =< -0.125 0.375 0.375> . =< -0.118 0.353 0.353> orbital energies: 0.4340297E+00 ( 11.811eV) occ=1.000 0.3506729E+00 ( 9.542eV) occ=1.000 0.3506719E+00 ( 9.542eV) occ=1.000 0.3457852E+00 ( 9.409eV) occ=1.000 0.3408236E+00 ( 9.274eV) occ=1.000 0.2701543E+00 ( 7.351eV) occ=1.000 0.2701526E+00 ( 7.351eV) occ=1.000 0.2158398E+00 ( 5.873eV) occ=1.000 0.2157827E+00 ( 5.872eV) occ=1.000 0.1387754E+00 ( 3.776eV) occ=1.000 0.1387738E+00 ( 3.776eV) occ=1.000 0.7345111E-01 ( 1.999eV) occ=1.000 -0.4156714E-01 ( -1.131eV) occ=1.000 -0.1116827E+00 ( -3.039eV) occ=1.000 -0.1116833E+00 ( -3.039eV) occ=1.000 -0.1931083E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 4 weight= 0.031250 k =< -0.375 0.375 0.375> . =< -0.353 0.353 0.353> orbital energies: 0.4082980E+00 ( 11.110eV) occ=1.000 0.4082970E+00 ( 11.110eV) occ=1.000 0.3711134E+00 ( 10.099eV) occ=1.000 0.3711118E+00 ( 10.099eV) occ=1.000 0.3711118E+00 ( 10.099eV) occ=1.000 0.3490324E+00 ( 9.498eV) occ=1.000 0.3490306E+00 ( 9.498eV) occ=1.000 0.3490293E+00 ( 9.498eV) occ=1.000 0.1075260E+00 ( 2.926eV) occ=1.000 0.3681639E-01 ( 1.002eV) occ=1.000 0.3681591E-01 ( 1.002eV) occ=1.000 0.3681526E-01 ( 1.002eV) occ=1.000 -0.7896430E-01 ( -2.149eV) occ=1.000 -0.7896473E-01 ( -2.149eV) occ=1.000 -0.7896675E-01 ( -2.149eV) occ=1.000 -0.1523380E+00 ( -4.145eV) occ=1.000 Brillouin zone point: 5 weight= 0.031250 k =< 0.375 0.125 0.375> . =< 0.353 0.118 0.353> orbital energies: 0.4340283E+00 ( 11.811eV) occ=1.000 0.3506723E+00 ( 9.542eV) occ=1.000 0.3506714E+00 ( 9.542eV) occ=1.000 0.3457840E+00 ( 9.409eV) occ=1.000 0.3408231E+00 ( 9.274eV) occ=1.000 0.2701543E+00 ( 7.351eV) occ=1.000 0.2701533E+00 ( 7.351eV) occ=1.000 0.2158416E+00 ( 5.873eV) occ=1.000 0.2157844E+00 ( 5.872eV) occ=1.000 0.1387760E+00 ( 3.776eV) occ=1.000 0.1387748E+00 ( 3.776eV) occ=1.000 0.7345121E-01 ( 1.999eV) occ=1.000 -0.4156739E-01 ( -1.131eV) occ=1.000 -0.1116835E+00 ( -3.039eV) occ=1.000 -0.1116837E+00 ( -3.039eV) occ=1.000 -0.1931080E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 6 weight= 0.031250 k =< 0.125 0.125 0.375> . =< 0.118 0.118 0.353> orbital energies: 0.4281155E+00 ( 11.650eV) occ=1.000 0.3953927E+00 ( 10.759eV) occ=1.000 0.3215878E+00 ( 8.751eV) occ=1.000 0.3148933E+00 ( 8.569eV) occ=1.000 0.3093129E+00 ( 8.417eV) occ=1.000 0.2658357E+00 ( 7.234eV) occ=1.000 0.2658347E+00 ( 7.234eV) occ=1.000 0.2260185E+00 ( 6.150eV) occ=1.000 0.1898750E+00 ( 5.167eV) occ=1.000 0.1898750E+00 ( 5.167eV) occ=1.000 0.9088993E-01 ( 2.473eV) occ=1.000 0.9088990E-01 ( 2.473eV) occ=1.000 -0.2925928E-02 ( -0.080eV) occ=1.000 -0.2927043E-02 ( -0.080eV) occ=1.000 -0.1512318E+00 ( -4.115eV) occ=1.000 -0.2352265E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 7 weight= 0.031250 k =< -0.125 0.125 0.375> . =< -0.118 0.118 0.353> orbital energies: 0.4281152E+00 ( 11.650eV) occ=1.000 0.3953929E+00 ( 10.759eV) occ=1.000 0.3215869E+00 ( 8.751eV) occ=1.000 0.3148926E+00 ( 8.569eV) occ=1.000 0.3093134E+00 ( 8.417eV) occ=1.000 0.2658368E+00 ( 7.234eV) occ=1.000 0.2658362E+00 ( 7.234eV) occ=1.000 0.2260187E+00 ( 6.150eV) occ=1.000 0.1898750E+00 ( 5.167eV) occ=1.000 0.1898738E+00 ( 5.167eV) occ=1.000 0.9088936E-01 ( 2.473eV) occ=1.000 0.9088886E-01 ( 2.473eV) occ=1.000 -0.2925131E-02 ( -0.080eV) occ=1.000 -0.2927231E-02 ( -0.080eV) occ=1.000 -0.1512312E+00 ( -4.115eV) occ=1.000 -0.2352268E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 8 weight= 0.031250 k =< -0.375 0.125 0.375> . =< -0.353 0.118 0.353> orbital energies: 0.4340290E+00 ( 11.811eV) occ=1.000 0.3506715E+00 ( 9.542eV) occ=1.000 0.3506710E+00 ( 9.542eV) occ=1.000 0.3457864E+00 ( 9.409eV) occ=1.000 0.3408227E+00 ( 9.274eV) occ=1.000 0.2701536E+00 ( 7.351eV) occ=1.000 0.2701529E+00 ( 7.351eV) occ=1.000 0.2158411E+00 ( 5.873eV) occ=1.000 0.2157848E+00 ( 5.872eV) occ=1.000 0.1387760E+00 ( 3.776eV) occ=1.000 0.1387752E+00 ( 3.776eV) occ=1.000 0.7345160E-01 ( 1.999eV) occ=1.000 -0.4157026E-01 ( -1.131eV) occ=1.000 -0.1116820E+00 ( -3.039eV) occ=1.000 -0.1116821E+00 ( -3.039eV) occ=1.000 -0.1931089E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 9 weight= 0.031250 k =< 0.375 -0.125 0.375> . =< 0.353 -0.118 0.353> orbital energies: 0.4340286E+00 ( 11.811eV) occ=1.000 0.3506721E+00 ( 9.542eV) occ=1.000 0.3506717E+00 ( 9.542eV) occ=1.000 0.3457839E+00 ( 9.409eV) occ=1.000 0.3408240E+00 ( 9.274eV) occ=1.000 0.2701547E+00 ( 7.351eV) occ=1.000 0.2701536E+00 ( 7.351eV) occ=1.000 0.2158408E+00 ( 5.873eV) occ=1.000 0.2157838E+00 ( 5.872eV) occ=1.000 0.1387756E+00 ( 3.776eV) occ=1.000 0.1387747E+00 ( 3.776eV) occ=1.000 0.7345151E-01 ( 1.999eV) occ=1.000 -0.4156705E-01 ( -1.131eV) occ=1.000 -0.1116833E+00 ( -3.039eV) occ=1.000 -0.1116839E+00 ( -3.039eV) occ=1.000 -0.1931082E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 10 weight= 0.031250 k =< 0.125 -0.125 0.375> . =< 0.118 -0.118 0.353> orbital energies: 0.4281151E+00 ( 11.650eV) occ=1.000 0.3953927E+00 ( 10.759eV) occ=1.000 0.3215871E+00 ( 8.751eV) occ=1.000 0.3148931E+00 ( 8.569eV) occ=1.000 0.3093132E+00 ( 8.417eV) occ=1.000 0.2658371E+00 ( 7.234eV) occ=1.000 0.2658351E+00 ( 7.234eV) occ=1.000 0.2260187E+00 ( 6.150eV) occ=1.000 0.1898747E+00 ( 5.167eV) occ=1.000 0.1898742E+00 ( 5.167eV) occ=1.000 0.9088991E-01 ( 2.473eV) occ=1.000 0.9088926E-01 ( 2.473eV) occ=1.000 -0.2924814E-02 ( -0.080eV) occ=1.000 -0.2928005E-02 ( -0.080eV) occ=1.000 -0.1512314E+00 ( -4.115eV) occ=1.000 -0.2352267E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 11 weight= 0.031250 k =< -0.125 -0.125 0.375> . =< -0.118 -0.118 0.353> orbital energies: 0.4281155E+00 ( 11.650eV) occ=1.000 0.3953936E+00 ( 10.759eV) occ=1.000 0.3215872E+00 ( 8.751eV) occ=1.000 0.3148916E+00 ( 8.569eV) occ=1.000 0.3093140E+00 ( 8.417eV) occ=1.000 0.2658370E+00 ( 7.234eV) occ=1.000 0.2658366E+00 ( 7.234eV) occ=1.000 0.2260180E+00 ( 6.150eV) occ=1.000 0.1898751E+00 ( 5.167eV) occ=1.000 0.1898745E+00 ( 5.167eV) occ=1.000 0.9088789E-01 ( 2.473eV) occ=1.000 0.9088777E-01 ( 2.473eV) occ=1.000 -0.2925521E-02 ( -0.080eV) occ=1.000 -0.2925544E-02 ( -0.080eV) occ=1.000 -0.1512309E+00 ( -4.115eV) occ=1.000 -0.2352270E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 12 weight= 0.031250 k =< 0.375 0.125 -0.375> . =< 0.353 0.118 -0.353> orbital energies: 0.4340296E+00 ( 11.811eV) occ=1.000 0.3506711E+00 ( 9.542eV) occ=1.000 0.3506710E+00 ( 9.542eV) occ=1.000 0.3457860E+00 ( 9.409eV) occ=1.000 0.3408241E+00 ( 9.274eV) occ=1.000 0.2701544E+00 ( 7.351eV) occ=1.000 0.2701537E+00 ( 7.351eV) occ=1.000 0.2158396E+00 ( 5.873eV) occ=1.000 0.2157840E+00 ( 5.872eV) occ=1.000 0.1387752E+00 ( 3.776eV) occ=1.000 0.1387747E+00 ( 3.776eV) occ=1.000 0.7345172E-01 ( 1.999eV) occ=1.000 -0.4156938E-01 ( -1.131eV) occ=1.000 -0.1116818E+00 ( -3.039eV) occ=1.000 -0.1116822E+00 ( -3.039eV) occ=1.000 -0.1931092E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 13 weight= 0.031250 k =< 0.375 -0.375 0.375> . =< 0.353 -0.353 0.353> orbital energies: 0.4082973E+00 ( 11.110eV) occ=1.000 0.4082964E+00 ( 11.110eV) occ=1.000 0.3711142E+00 ( 10.099eV) occ=1.000 0.3711123E+00 ( 10.099eV) occ=1.000 0.3711108E+00 ( 10.099eV) occ=1.000 0.3490313E+00 ( 9.498eV) occ=1.000 0.3490311E+00 ( 9.498eV) occ=1.000 0.3490304E+00 ( 9.498eV) occ=1.000 0.1075266E+00 ( 2.926eV) occ=1.000 0.3681636E-01 ( 1.002eV) occ=1.000 0.3681572E-01 ( 1.002eV) occ=1.000 0.3681561E-01 ( 1.002eV) occ=1.000 -0.7896418E-01 ( -2.149eV) occ=1.000 -0.7896541E-01 ( -2.149eV) occ=1.000 -0.7896704E-01 ( -2.149eV) occ=1.000 -0.1523377E+00 ( -4.145eV) occ=1.000 Brillouin zone point: 14 weight= 0.031250 k =< 0.125 -0.375 0.375> . =< 0.118 -0.353 0.353> orbital energies: 0.4340295E+00 ( 11.811eV) occ=1.000 0.3506724E+00 ( 9.542eV) occ=1.000 0.3506719E+00 ( 9.542eV) occ=1.000 0.3457870E+00 ( 9.409eV) occ=1.000 0.3408215E+00 ( 9.274eV) occ=1.000 0.2701531E+00 ( 7.351eV) occ=1.000 0.2701518E+00 ( 7.351eV) occ=1.000 0.2158414E+00 ( 5.873eV) occ=1.000 0.2157840E+00 ( 5.872eV) occ=1.000 0.1387758E+00 ( 3.776eV) occ=1.000 0.1387746E+00 ( 3.776eV) occ=1.000 0.7345097E-01 ( 1.999eV) occ=1.000 -0.4156972E-01 ( -1.131eV) occ=1.000 -0.1116819E+00 ( -3.039eV) occ=1.000 -0.1116823E+00 ( -3.039eV) occ=1.000 -0.1931085E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 15 weight= 0.031250 k =< 0.125 0.375 -0.375> . =< 0.118 0.353 -0.353> orbital energies: 0.4340304E+00 ( 11.811eV) occ=1.000 0.3506722E+00 ( 9.542eV) occ=1.000 0.3506715E+00 ( 9.542eV) occ=1.000 0.3457865E+00 ( 9.409eV) occ=1.000 0.3408238E+00 ( 9.274eV) occ=1.000 0.2701543E+00 ( 7.351eV) occ=1.000 0.2701530E+00 ( 7.351eV) occ=1.000 0.2158391E+00 ( 5.873eV) occ=1.000 0.2157827E+00 ( 5.872eV) occ=1.000 0.1387750E+00 ( 3.776eV) occ=1.000 0.1387737E+00 ( 3.776eV) occ=1.000 0.7345136E-01 ( 1.999eV) occ=1.000 -0.4156850E-01 ( -1.131eV) occ=1.000 -0.1116819E+00 ( -3.039eV) occ=1.000 -0.1116821E+00 ( -3.039eV) occ=1.000 -0.1931089E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 16 weight= 0.031250 k =< 0.375 0.375 -0.375> . =< 0.353 0.353 -0.353> orbital energies: 0.4082991E+00 ( 11.110eV) occ=1.000 0.4082980E+00 ( 11.110eV) occ=1.000 0.3711127E+00 ( 10.099eV) occ=1.000 0.3711124E+00 ( 10.099eV) occ=1.000 0.3711113E+00 ( 10.099eV) occ=1.000 0.3490315E+00 ( 9.498eV) occ=1.000 0.3490303E+00 ( 9.498eV) occ=1.000 0.3490300E+00 ( 9.498eV) occ=1.000 0.1075251E+00 ( 2.926eV) occ=1.000 0.3681589E-01 ( 1.002eV) occ=1.000 0.3681568E-01 ( 1.002eV) occ=1.000 0.3681515E-01 ( 1.002eV) occ=1.000 -0.7896398E-01 ( -2.149eV) occ=1.000 -0.7896472E-01 ( -2.149eV) occ=1.000 -0.7896511E-01 ( -2.149eV) occ=1.000 -0.1523389E+00 ( -4.145eV) occ=1.000 Brillouin zone point: 17 weight= 0.031250 k =< 0.375 0.375 0.125> . =< 0.353 0.353 0.118> orbital energies: 0.4340284E+00 ( 11.811eV) occ=1.000 0.3506719E+00 ( 9.542eV) occ=1.000 0.3506719E+00 ( 9.542eV) occ=1.000 0.3457858E+00 ( 9.409eV) occ=1.000 0.3408217E+00 ( 9.274eV) occ=1.000 0.2701531E+00 ( 7.351eV) occ=1.000 0.2701525E+00 ( 7.351eV) occ=1.000 0.2158422E+00 ( 5.873eV) occ=1.000 0.2157850E+00 ( 5.872eV) occ=1.000 0.1387759E+00 ( 3.776eV) occ=1.000 0.1387754E+00 ( 3.776eV) occ=1.000 0.7345119E-01 ( 1.999eV) occ=1.000 -0.4156959E-01 ( -1.131eV) occ=1.000 -0.1116824E+00 ( -3.039eV) occ=1.000 -0.1116829E+00 ( -3.039eV) occ=1.000 -0.1931084E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 18 weight= 0.031250 k =< 0.125 0.375 0.125> . =< 0.118 0.353 0.118> orbital energies: 0.4281150E+00 ( 11.650eV) occ=1.000 0.3953915E+00 ( 10.759eV) occ=1.000 0.3215856E+00 ( 8.751eV) occ=1.000 0.3148941E+00 ( 8.569eV) occ=1.000 0.3093135E+00 ( 8.417eV) occ=1.000 0.2658365E+00 ( 7.234eV) occ=1.000 0.2658364E+00 ( 7.234eV) occ=1.000 0.2260197E+00 ( 6.150eV) occ=1.000 0.1898745E+00 ( 5.167eV) occ=1.000 0.1898739E+00 ( 5.167eV) occ=1.000 0.9089010E-01 ( 2.473eV) occ=1.000 0.9088958E-01 ( 2.473eV) occ=1.000 -0.2926269E-02 ( -0.080eV) occ=1.000 -0.2927353E-02 ( -0.080eV) occ=1.000 -0.1512313E+00 ( -4.115eV) occ=1.000 -0.2352266E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 19 weight= 0.031250 k =< -0.125 0.375 0.125> . =< -0.118 0.353 0.118> orbital energies: 0.4281161E+00 ( 11.650eV) occ=1.000 0.3953937E+00 ( 10.759eV) occ=1.000 0.3215887E+00 ( 8.751eV) occ=1.000 0.3148916E+00 ( 8.569eV) occ=1.000 0.3093130E+00 ( 8.417eV) occ=1.000 0.2658353E+00 ( 7.234eV) occ=1.000 0.2658352E+00 ( 7.234eV) occ=1.000 0.2260175E+00 ( 6.150eV) occ=1.000 0.1898753E+00 ( 5.167eV) occ=1.000 0.1898749E+00 ( 5.167eV) occ=1.000 0.9088910E-01 ( 2.473eV) occ=1.000 0.9088909E-01 ( 2.473eV) occ=1.000 -0.2925893E-02 ( -0.080eV) occ=1.000 -0.2926066E-02 ( -0.080eV) occ=1.000 -0.1512315E+00 ( -4.115eV) occ=1.000 -0.2352267E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 20 weight= 0.031250 k =< -0.375 0.375 0.125> . =< -0.353 0.353 0.118> orbital energies: 0.4340292E+00 ( 11.811eV) occ=1.000 0.3506724E+00 ( 9.542eV) occ=1.000 0.3506708E+00 ( 9.542eV) occ=1.000 0.3457851E+00 ( 9.409eV) occ=1.000 0.3408236E+00 ( 9.274eV) occ=1.000 0.2701551E+00 ( 7.351eV) occ=1.000 0.2701527E+00 ( 7.351eV) occ=1.000 0.2158403E+00 ( 5.873eV) occ=1.000 0.2157837E+00 ( 5.872eV) occ=1.000 0.1387763E+00 ( 3.776eV) occ=1.000 0.1387739E+00 ( 3.776eV) occ=1.000 0.7345137E-01 ( 1.999eV) occ=1.000 -0.4156795E-01 ( -1.131eV) occ=1.000 -0.1116827E+00 ( -3.039eV) occ=1.000 -0.1116832E+00 ( -3.039eV) occ=1.000 -0.1931085E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 21 weight= 0.031250 k =< 0.375 0.125 0.125> . =< 0.353 0.118 0.118> orbital energies: 0.4281143E+00 ( 11.650eV) occ=1.000 0.3953925E+00 ( 10.759eV) occ=1.000 0.3215871E+00 ( 8.751eV) occ=1.000 0.3148941E+00 ( 8.569eV) occ=1.000 0.3093128E+00 ( 8.417eV) occ=1.000 0.2658365E+00 ( 7.234eV) occ=1.000 0.2658355E+00 ( 7.234eV) occ=1.000 0.2260192E+00 ( 6.150eV) occ=1.000 0.1898750E+00 ( 5.167eV) occ=1.000 0.1898743E+00 ( 5.167eV) occ=1.000 0.9089038E-01 ( 2.473eV) occ=1.000 0.9088982E-01 ( 2.473eV) occ=1.000 -0.2925412E-02 ( -0.080eV) occ=1.000 -0.2927608E-02 ( -0.080eV) occ=1.000 -0.1512318E+00 ( -4.115eV) occ=1.000 -0.2352267E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 22 weight= 0.031250 k =< 0.125 0.125 0.125> . =< 0.118 0.118 0.118> orbital energies: 0.4784158E+00 ( 13.018eV) occ=1.000 0.4784150E+00 ( 13.018eV) occ=1.000 0.4137290E+00 ( 11.258eV) occ=1.000 0.2816126E+00 ( 7.663eV) occ=1.000 0.2816120E+00 ( 7.663eV) occ=1.000 0.2816104E+00 ( 7.663eV) occ=1.000 0.2288016E+00 ( 6.226eV) occ=1.000 0.2288016E+00 ( 6.226eV) occ=1.000 0.2287999E+00 ( 6.226eV) occ=1.000 0.1103868E+00 ( 3.004eV) occ=1.000 0.1103866E+00 ( 3.004eV) occ=1.000 0.1103858E+00 ( 3.004eV) occ=1.000 -0.3131919E-01 ( -0.852eV) occ=1.000 -0.3131998E-01 ( -0.852eV) occ=1.000 -0.3132015E-01 ( -0.852eV) occ=1.000 -0.2781307E+00 ( -7.568eV) occ=1.000 Brillouin zone point: 23 weight= 0.031250 k =< -0.125 0.125 0.125> . =< -0.118 0.118 0.118> orbital energies: 0.4784161E+00 ( 13.018eV) occ=1.000 0.4784158E+00 ( 13.018eV) occ=1.000 0.4137277E+00 ( 11.258eV) occ=1.000 0.2816137E+00 ( 7.663eV) occ=1.000 0.2816120E+00 ( 7.663eV) occ=1.000 0.2816119E+00 ( 7.663eV) occ=1.000 0.2288020E+00 ( 6.226eV) occ=1.000 0.2288009E+00 ( 6.226eV) occ=1.000 0.2287989E+00 ( 6.226eV) occ=1.000 0.1103865E+00 ( 3.004eV) occ=1.000 0.1103858E+00 ( 3.004eV) occ=1.000 0.1103850E+00 ( 3.004eV) occ=1.000 -0.3131916E-01 ( -0.852eV) occ=1.000 -0.3131957E-01 ( -0.852eV) occ=1.000 -0.3131958E-01 ( -0.852eV) occ=1.000 -0.2781308E+00 ( -7.568eV) occ=1.000 Brillouin zone point: 24 weight= 0.031250 k =< 0.375 -0.125 -0.125> . =< 0.353 -0.118 -0.118> orbital energies: 0.4281146E+00 ( 11.650eV) occ=1.000 0.3953929E+00 ( 10.759eV) occ=1.000 0.3215868E+00 ( 8.751eV) occ=1.000 0.3148930E+00 ( 8.569eV) occ=1.000 0.3093131E+00 ( 8.417eV) occ=1.000 0.2658371E+00 ( 7.234eV) occ=1.000 0.2658365E+00 ( 7.234eV) occ=1.000 0.2260192E+00 ( 6.150eV) occ=1.000 0.1898748E+00 ( 5.167eV) occ=1.000 0.1898740E+00 ( 5.167eV) occ=1.000 0.9088942E-01 ( 2.473eV) occ=1.000 0.9088891E-01 ( 2.473eV) occ=1.000 -0.2925101E-02 ( -0.080eV) occ=1.000 -0.2927027E-02 ( -0.080eV) occ=1.000 -0.1512314E+00 ( -4.115eV) occ=1.000 -0.2352270E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 25 weight= 0.031250 k =< 0.375 -0.125 0.125> . =< 0.353 -0.118 0.118> orbital energies: 0.4281151E+00 ( 11.650eV) occ=1.000 0.3953937E+00 ( 10.759eV) occ=1.000 0.3215891E+00 ( 8.751eV) occ=1.000 0.3148926E+00 ( 8.569eV) occ=1.000 0.3093124E+00 ( 8.417eV) occ=1.000 0.2658357E+00 ( 7.234eV) occ=1.000 0.2658347E+00 ( 7.234eV) occ=1.000 0.2260180E+00 ( 6.150eV) occ=1.000 0.1898754E+00 ( 5.167eV) occ=1.000 0.1898751E+00 ( 5.167eV) occ=1.000 0.9088969E-01 ( 2.473eV) occ=1.000 0.9088968E-01 ( 2.473eV) occ=1.000 -0.2925386E-02 ( -0.080eV) occ=1.000 -0.2926672E-02 ( -0.080eV) occ=1.000 -0.1512320E+00 ( -4.115eV) occ=1.000 -0.2352267E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 26 weight= 0.031250 k =< 0.125 -0.125 0.125> . =< 0.118 -0.118 0.118> orbital energies: 0.4784162E+00 ( 13.018eV) occ=1.000 0.4784152E+00 ( 13.018eV) occ=1.000 0.4137283E+00 ( 11.258eV) occ=1.000 0.2816141E+00 ( 7.663eV) occ=1.000 0.2816120E+00 ( 7.663eV) occ=1.000 0.2816103E+00 ( 7.663eV) occ=1.000 0.2288018E+00 ( 6.226eV) occ=1.000 0.2288007E+00 ( 6.226eV) occ=1.000 0.2287999E+00 ( 6.226eV) occ=1.000 0.1103863E+00 ( 3.004eV) occ=1.000 0.1103862E+00 ( 3.004eV) occ=1.000 0.1103858E+00 ( 3.004eV) occ=1.000 -0.3131890E-01 ( -0.852eV) occ=1.000 -0.3131945E-01 ( -0.852eV) occ=1.000 -0.3132047E-01 ( -0.852eV) occ=1.000 -0.2781307E+00 ( -7.568eV) occ=1.000 Brillouin zone point: 27 weight= 0.031250 k =< 0.125 0.125 -0.125> . =< 0.118 0.118 -0.118> orbital energies: 0.4784167E+00 ( 13.018eV) occ=1.000 0.4784160E+00 ( 13.018eV) occ=1.000 0.4137266E+00 ( 11.258eV) occ=1.000 0.2816139E+00 ( 7.663eV) occ=1.000 0.2816136E+00 ( 7.663eV) occ=1.000 0.2816124E+00 ( 7.663eV) occ=1.000 0.2288010E+00 ( 6.226eV) occ=1.000 0.2288008E+00 ( 6.226eV) occ=1.000 0.2287996E+00 ( 6.226eV) occ=1.000 0.1103855E+00 ( 3.004eV) occ=1.000 0.1103850E+00 ( 3.004eV) occ=1.000 0.1103844E+00 ( 3.004eV) occ=1.000 -0.3131874E-01 ( -0.852eV) occ=1.000 -0.3131890E-01 ( -0.852eV) occ=1.000 -0.3131951E-01 ( -0.852eV) occ=1.000 -0.2781309E+00 ( -7.568eV) occ=1.000 Brillouin zone point: 28 weight= 0.031250 k =< 0.375 0.125 -0.125> . =< 0.353 0.118 -0.118> orbital energies: 0.4281149E+00 ( 11.650eV) occ=1.000 0.3953945E+00 ( 10.759eV) occ=1.000 0.3215886E+00 ( 8.751eV) occ=1.000 0.3148914E+00 ( 8.569eV) occ=1.000 0.3093134E+00 ( 8.417eV) occ=1.000 0.2658366E+00 ( 7.234eV) occ=1.000 0.2658361E+00 ( 7.234eV) occ=1.000 0.2260175E+00 ( 6.150eV) occ=1.000 0.1898754E+00 ( 5.167eV) occ=1.000 0.1898750E+00 ( 5.167eV) occ=1.000 0.9088806E-01 ( 2.473eV) occ=1.000 0.9088804E-01 ( 2.473eV) occ=1.000 -0.2924786E-02 ( -0.080eV) occ=1.000 -0.2925801E-02 ( -0.080eV) occ=1.000 -0.1512314E+00 ( -4.115eV) occ=1.000 -0.2352271E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 29 weight= 0.031250 k =< 0.375 -0.375 0.125> . =< 0.353 -0.353 0.118> orbital energies: 0.4340289E+00 ( 11.811eV) occ=1.000 0.3506721E+00 ( 9.542eV) occ=1.000 0.3506712E+00 ( 9.542eV) occ=1.000 0.3457853E+00 ( 9.409eV) occ=1.000 0.3408228E+00 ( 9.274eV) occ=1.000 0.2701547E+00 ( 7.351eV) occ=1.000 0.2701523E+00 ( 7.351eV) occ=1.000 0.2158411E+00 ( 5.873eV) occ=1.000 0.2157842E+00 ( 5.872eV) occ=1.000 0.1387764E+00 ( 3.776eV) occ=1.000 0.1387744E+00 ( 3.776eV) occ=1.000 0.7345109E-01 ( 1.999eV) occ=1.000 -0.4156829E-01 ( -1.131eV) occ=1.000 -0.1116824E+00 ( -3.039eV) occ=1.000 -0.1116835E+00 ( -3.039eV) occ=1.000 -0.1931084E+00 ( -5.255eV) occ=1.000 Brillouin zone point: 30 weight= 0.031250 k =< -0.125 0.375 -0.125> . =< -0.118 0.353 -0.118> orbital energies: 0.4281151E+00 ( 11.650eV) occ=1.000 0.3953917E+00 ( 10.759eV) occ=1.000 0.3215854E+00 ( 8.751eV) occ=1.000 0.3148936E+00 ( 8.569eV) occ=1.000 0.3093136E+00 ( 8.417eV) occ=1.000 0.2658374E+00 ( 7.234eV) occ=1.000 0.2658364E+00 ( 7.234eV) occ=1.000 0.2260197E+00 ( 6.150eV) occ=1.000 0.1898741E+00 ( 5.167eV) occ=1.000 0.1898739E+00 ( 5.167eV) occ=1.000 0.9088971E-01 ( 2.473eV) occ=1.000 0.9088907E-01 ( 2.473eV) occ=1.000 -0.2925643E-02 ( -0.080eV) occ=1.000 -0.2927543E-02 ( -0.080eV) occ=1.000 -0.1512311E+00 ( -4.115eV) occ=1.000 -0.2352268E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 31 weight= 0.031250 k =< 0.125 0.375 -0.125> . =< 0.118 0.353 -0.118> orbital energies: 0.4281159E+00 ( 11.650eV) occ=1.000 0.3953942E+00 ( 10.759eV) occ=1.000 0.3215884E+00 ( 8.751eV) occ=1.000 0.3148909E+00 ( 8.569eV) occ=1.000 0.3093139E+00 ( 8.417eV) occ=1.000 0.2658366E+00 ( 7.234eV) occ=1.000 0.2658356E+00 ( 7.234eV) occ=1.000 0.2260170E+00 ( 6.150eV) occ=1.000 0.1898752E+00 ( 5.167eV) occ=1.000 0.1898751E+00 ( 5.167eV) occ=1.000 0.9088799E-01 ( 2.473eV) occ=1.000 0.9088789E-01 ( 2.473eV) occ=1.000 -0.2924978E-02 ( -0.080eV) occ=1.000 -0.2925967E-02 ( -0.080eV) occ=1.000 -0.1512311E+00 ( -4.115eV) occ=1.000 -0.2352269E+00 ( -6.401eV) occ=1.000 Brillouin zone point: 32 weight= 0.031250 k =< 0.375 0.375 -0.125> . =< 0.353 0.353 -0.118> orbital energies: 0.4340296E+00 ( 11.811eV) occ=1.000 0.3506719E+00 ( 9.542eV) occ=1.000 0.3506713E+00 ( 9.542eV) occ=1.000 0.3457851E+00 ( 9.409eV) occ=1.000 0.3408249E+00 ( 9.274eV) occ=1.000 0.2701546E+00 ( 7.351eV) occ=1.000 0.2701540E+00 ( 7.351eV) occ=1.000 0.2158391E+00 ( 5.873eV) occ=1.000 0.2157832E+00 ( 5.872eV) occ=1.000 0.1387749E+00 ( 3.776eV) occ=1.000 0.1387741E+00 ( 3.776eV) occ=1.000 0.7345187E-01 ( 1.999eV) occ=1.000 -0.4156803E-01 ( -1.131eV) occ=1.000 -0.1116824E+00 ( -3.039eV) occ=1.000 -0.1116825E+00 ( -3.039eV) occ=1.000 -0.1931089E+00 ( -5.255eV) occ=1.000 Total BAND energy : -0.4562347921E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33917 -3.33915 -3.33917 ) - fixed 2 C ( -0.00001 0.00000 3.33916 ) - fixed 3 C ( 0.00000 3.33916 0.00000 ) - fixed 4 C ( 3.33917 0.00000 -0.00001 ) - fixed 5 C ( -1.66958 -1.66958 -1.66958 ) - fixed 6 C ( 1.66959 1.66958 -1.66959 ) - fixed 7 C ( 1.66958 -1.66958 1.66958 ) - fixed 8 C ( -1.66959 1.66958 1.66958 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.28761 0.00000 -0.00001 ) ( 0.00000 -3.28763 0.00000 ) ( -0.00001 0.00000 -3.28764 ) =================================================== |S| = 0.56943E+01 pressure = -.329E+01 au = -.967E+03 Mbar = -.967E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19031 0.00000 0.00000 ) ( 0.00000 -0.19030 0.00000 ) ( 0.00000 0.00000 -0.19030 ) =================================================== |S| = 0.32962E+00 pressure = -.190E+00 au = -.560E+02 Mbar = -.560E+04 GPa = -.553E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11916 0.00000 0.00002 ) ( 0.00000 0.11916 0.00002 ) ( 0.00002 0.00002 0.11916 ) =================================================== |S| = 0.20639E+00 pressure = 0.119E+00 au = 0.351E+02 Mbar = 0.351E+04 GPa = 0.346E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11602 0.00000 0.00000 ) ( 0.00000 0.11602 0.00000 ) ( 0.00000 0.00000 0.11602 ) =================================================== |S| = 0.20096E+00 pressure = 0.116E+00 au = 0.341E+02 Mbar = 0.341E+04 GPa = 0.337E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66643 0.00000 0.00000 ) ( 0.00000 0.66643 0.00000 ) ( 0.00000 0.00000 0.66643 ) =================================================== |S| = 0.11543E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66643 0.00000 0.00000 ) ( 0.00000 0.66643 0.00000 ) ( 0.00000 0.00000 0.66643 ) =================================================== |S| = 0.11543E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57664 0.00000 -0.00001 ) ( 0.00000 2.57665 0.00000 ) ( -0.00001 0.00000 2.57664 ) =================================================== |S| = 0.44629E+01 pressure = 0.258E+01 au = 0.758E+03 Mbar = 0.758E+05 GPa = 0.748E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00033 0.00001 0.00000 ) ( 0.00001 0.00033 0.00001 ) ( 0.00000 0.00001 0.00032 ) =================================================== |S| = 0.56399E-03 pressure = 0.326E-03 au = 0.958E-01 Mbar = 0.958E+01 GPa = 0.945E+05 atm dE/da = 0.00033 dE/db = 0.00033 dE/dc = 0.00032 dE/dalpha = 0.00000 dE/dbeta = -0.00001 dE/dgamma = -0.00008 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00001 0.00000 0.00000 ) ( 0.00000 -0.00001 0.00000 ) ( 0.00000 0.00000 -0.00001 ) =================================================== |S| = 0.12646E-04 pressure = -.730E-05 au = -.215E-02 Mbar = -.215E+00 GPa = -.212E+04 atm Writing Crystallographic Information File:./perm/diamond444.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.676567E+01 main loop : 0.206059E+03 epilogue : 0.191873E+01 total : 0.214743E+03 cputime/step: 0.177637E+01 ( 116 evalulations, 47 linesearches) Time spent doing total step FFTs : 0.119021E+01 0.102604E-01 dot products : 0.753312E+02 0.649407E+00 geodesic : 0.456563E+02 0.393589E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.125160E+01 0.107897E-01 local pseudopotentials : 0.505900E-02 0.436121E-04 non-local pseudopotentials : 0.197844E+02 0.170555E+00 hartree potentials : 0.251250E-01 0.216595E-03 ion-ion interaction : 0.193767E+00 0.167040E-02 structure factors : 0.260020E+00 0.224155E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.173694E+02 0.149736E+00 queue fft : 0.113480E+03 0.978274E+00 queue fft (serial) : 0.555500E+02 0.478879E+00 queue fft (message passing): 0.556668E+02 0.479886E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:47:29 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -45.62347921 0.0D+00 0.00033 0.00010 0.00000 0.00000 632.8 ok ok 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 Fri Aug 27 10:47:29 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.678 0.000 0.000 > a2=< 0.000 6.678 0.000 > a3=< 0.000 0.000 6.678 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.678 b= 6.678 c= 6.678 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 32 weight= 0.031 ks=< 0.375 0.375 0.375 >, k=< 0.353 0.353 0.353> weight= 0.031 ks=< 0.125 0.375 0.375 >, k=< 0.118 0.353 0.353> weight= 0.031 ks=< -0.125 0.375 0.375 >, k=< -0.118 0.353 0.353> weight= 0.031 ks=< -0.375 0.375 0.375 >, k=< -0.353 0.353 0.353> weight= 0.031 ks=< 0.375 0.125 0.375 >, k=< 0.353 0.118 0.353> weight= 0.031 ks=< 0.125 0.125 0.375 >, k=< 0.118 0.118 0.353> weight= 0.031 ks=< -0.125 0.125 0.375 >, k=< -0.118 0.118 0.353> weight= 0.031 ks=< -0.375 0.125 0.375 >, k=< -0.353 0.118 0.353> weight= 0.031 ks=< 0.375 -0.125 0.375 >, k=< 0.353 -0.118 0.353> weight= 0.031 ks=< 0.125 -0.125 0.375 >, k=< 0.118 -0.118 0.353> weight= 0.031 ks=< -0.125 -0.125 0.375 >, k=< -0.118 -0.118 0.353> weight= 0.031 ks=< 0.375 0.125 -0.375 >, k=< 0.353 0.118 -0.353> weight= 0.031 ks=< 0.375 -0.375 0.375 >, k=< 0.353 -0.353 0.353> weight= 0.031 ks=< 0.125 -0.375 0.375 >, k=< 0.118 -0.353 0.353> weight= 0.031 ks=< 0.125 0.375 -0.375 >, k=< 0.118 0.353 -0.353> weight= 0.031 ks=< 0.375 0.375 -0.375 >, k=< 0.353 0.353 -0.353> weight= 0.031 ks=< 0.375 0.375 0.125 >, k=< 0.353 0.353 0.118> weight= 0.031 ks=< 0.125 0.375 0.125 >, k=< 0.118 0.353 0.118> weight= 0.031 ks=< -0.125 0.375 0.125 >, k=< -0.118 0.353 0.118> weight= 0.031 ks=< -0.375 0.375 0.125 >, k=< -0.353 0.353 0.118> weight= 0.031 ks=< 0.375 0.125 0.125 >, k=< 0.353 0.118 0.118> weight= 0.031 ks=< 0.125 0.125 0.125 >, k=< 0.118 0.118 0.118> weight= 0.031 ks=< -0.125 0.125 0.125 >, k=< -0.118 0.118 0.118> weight= 0.031 ks=< 0.375 -0.125 -0.125 >, k=< 0.353 -0.118 -0.118> weight= 0.031 ks=< 0.375 -0.125 0.125 >, k=< 0.353 -0.118 0.118> weight= 0.031 ks=< 0.125 -0.125 0.125 >, k=< 0.118 -0.118 0.118> weight= 0.031 ks=< 0.125 0.125 -0.125 >, k=< 0.118 0.118 -0.118> weight= 0.031 ks=< 0.375 0.125 -0.125 >, k=< 0.353 0.118 -0.118> weight= 0.031 ks=< 0.375 -0.375 0.125 >, k=< 0.353 -0.353 0.118> weight= 0.031 ks=< -0.125 0.375 -0.125 >, k=< -0.118 0.353 -0.118> weight= 0.031 ks=< 0.125 0.375 -0.125 >, k=< 0.118 0.353 -0.118> weight= 0.031 ks=< 0.375 0.375 -0.125 >, k=< 0.353 0.353 -0.118> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 15 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 16 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 17 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 18 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 19 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 20 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 21 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 22 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 23 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 24 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 25 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 26 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 27 cutoff= 35.000 fft= 28x 28x 28( 2951 waves 1476 per task) wavefnc 28 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 29 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) wavefnc 30 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 31 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 32 cutoff= 35.000 fft= 28x 28x 28( 2948 waves 1474 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:47:38 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562347971E+02 -0.93488E-07 0.57016E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:47:52 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562347971E+02 ( -0.57029E+01/ion) total orbital energy: 0.5458344159E+01 ( 0.34115E+00/electron) hartree energy : 0.3812440796E+01 ( 0.23828E+00/electron) exc-corr energy : -0.1434487927E+02 ( -0.89655E+00/electron) ion-ion energy : -0.5162800586E+02 ( -0.64535E+01/ion) K.S. kinetic energy : 0.3293752289E+02 ( 0.20586E+01/electron) K.S. V_l energy : -0.1600971079E+02 ( -0.10006E+01/electron) K.S. V_nl energy : -0.3908474625E+00 ( -0.24428E-01/electron) K.S. V_Hart energy : 0.7624881591E+01 ( 0.47656E+00/electron) K.S. V_xc energy : -0.1870350206E+02 ( -0.11690E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8342818864E+00 Brillouin zone point: 1 weight= 0.031250 k =< 0.375 0.375 0.375> . =< 0.353 0.353 0.353> orbital energies: 0.4084734E+00 ( 11.115eV) occ=1.000 0.4084725E+00 ( 11.115eV) occ=1.000 0.3712807E+00 ( 10.103eV) occ=1.000 0.3712788E+00 ( 10.103eV) occ=1.000 0.3712787E+00 ( 10.103eV) occ=1.000 0.3492009E+00 ( 9.502eV) occ=1.000 0.3492006E+00 ( 9.502eV) occ=1.000 0.3492001E+00 ( 9.502eV) occ=1.000 0.1076476E+00 ( 2.929eV) occ=1.000 0.3691366E-01 ( 1.004eV) occ=1.000 0.3691349E-01 ( 1.004eV) occ=1.000 0.3691340E-01 ( 1.004eV) occ=1.000 -0.7885292E-01 ( -2.146eV) occ=1.000 -0.7885369E-01 ( -2.146eV) occ=1.000 -0.7885485E-01 ( -2.146eV) occ=1.000 -0.1522478E+00 ( -4.143eV) occ=1.000 Brillouin zone point: 2 weight= 0.031250 k =< 0.125 0.375 0.375> . =< 0.118 0.353 0.353> orbital energies: 0.4342134E+00 ( 11.816eV) occ=1.000 0.3508336E+00 ( 9.547eV) occ=1.000 0.3508335E+00 ( 9.547eV) occ=1.000 0.3459434E+00 ( 9.414eV) occ=1.000 0.3409850E+00 ( 9.279eV) occ=1.000 0.2703038E+00 ( 7.355eV) occ=1.000 0.2703029E+00 ( 7.355eV) occ=1.000 0.2159870E+00 ( 5.877eV) occ=1.000 0.2159214E+00 ( 5.876eV) occ=1.000 0.1389073E+00 ( 3.780eV) occ=1.000 0.1389066E+00 ( 3.780eV) occ=1.000 0.7356171E-01 ( 2.002eV) occ=1.000 -0.4144663E-01 ( -1.128eV) occ=1.000 -0.1115865E+00 ( -3.036eV) occ=1.000 -0.1115870E+00 ( -3.036eV) occ=1.000 -0.1930292E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 3 weight= 0.031250 k =< -0.125 0.375 0.375> . =< -0.118 0.353 0.353> orbital energies: 0.4342146E+00 ( 11.816eV) occ=1.000 0.3508336E+00 ( 9.547eV) occ=1.000 0.3508328E+00 ( 9.547eV) occ=1.000 0.3459426E+00 ( 9.414eV) occ=1.000 0.3409882E+00 ( 9.279eV) occ=1.000 0.2703055E+00 ( 7.355eV) occ=1.000 0.2703046E+00 ( 7.355eV) occ=1.000 0.2159839E+00 ( 5.877eV) occ=1.000 0.2159196E+00 ( 5.876eV) occ=1.000 0.1389062E+00 ( 3.780eV) occ=1.000 0.1389052E+00 ( 3.780eV) occ=1.000 0.7356216E-01 ( 2.002eV) occ=1.000 -0.4144490E-01 ( -1.128eV) occ=1.000 -0.1115866E+00 ( -3.036eV) occ=1.000 -0.1115866E+00 ( -3.036eV) occ=1.000 -0.1930298E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 4 weight= 0.031250 k =< -0.375 0.375 0.375> . =< -0.353 0.353 0.353> orbital energies: 0.4084759E+00 ( 11.115eV) occ=1.000 0.4084748E+00 ( 11.115eV) occ=1.000 0.3712802E+00 ( 10.103eV) occ=1.000 0.3712801E+00 ( 10.103eV) occ=1.000 0.3712766E+00 ( 10.103eV) occ=1.000 0.3492019E+00 ( 9.502eV) occ=1.000 0.3492001E+00 ( 9.502eV) occ=1.000 0.3491983E+00 ( 9.502eV) occ=1.000 0.1076455E+00 ( 2.929eV) occ=1.000 0.3691350E-01 ( 1.004eV) occ=1.000 0.3691312E-01 ( 1.004eV) occ=1.000 0.3691249E-01 ( 1.004eV) occ=1.000 -0.7884968E-01 ( -2.146eV) occ=1.000 -0.7885355E-01 ( -2.146eV) occ=1.000 -0.7885430E-01 ( -2.146eV) occ=1.000 -0.1522495E+00 ( -4.143eV) occ=1.000 Brillouin zone point: 5 weight= 0.031250 k =< 0.375 0.125 0.375> . =< 0.353 0.118 0.353> orbital energies: 0.4342129E+00 ( 11.816eV) occ=1.000 0.3508339E+00 ( 9.547eV) occ=1.000 0.3508333E+00 ( 9.547eV) occ=1.000 0.3459434E+00 ( 9.414eV) occ=1.000 0.3409850E+00 ( 9.279eV) occ=1.000 0.2703038E+00 ( 7.355eV) occ=1.000 0.2703026E+00 ( 7.355eV) occ=1.000 0.2159874E+00 ( 5.877eV) occ=1.000 0.2159218E+00 ( 5.876eV) occ=1.000 0.1389075E+00 ( 3.780eV) occ=1.000 0.1389065E+00 ( 3.780eV) occ=1.000 0.7356237E-01 ( 2.002eV) occ=1.000 -0.4144759E-01 ( -1.128eV) occ=1.000 -0.1115862E+00 ( -3.036eV) occ=1.000 -0.1115869E+00 ( -3.036eV) occ=1.000 -0.1930294E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 6 weight= 0.031250 k =< 0.125 0.125 0.375> . =< 0.118 0.118 0.353> orbital energies: 0.4283064E+00 ( 11.655eV) occ=1.000 0.3955630E+00 ( 10.764eV) occ=1.000 0.3217388E+00 ( 8.755eV) occ=1.000 0.3150588E+00 ( 8.573eV) occ=1.000 0.3094705E+00 ( 8.421eV) occ=1.000 0.2659691E+00 ( 7.237eV) occ=1.000 0.2659690E+00 ( 7.237eV) occ=1.000 0.2261770E+00 ( 6.155eV) occ=1.000 0.1899957E+00 ( 5.170eV) occ=1.000 0.1899954E+00 ( 5.170eV) occ=1.000 0.9102509E-01 ( 2.477eV) occ=1.000 0.9102442E-01 ( 2.477eV) occ=1.000 -0.2798906E-02 ( -0.076eV) occ=1.000 -0.2799620E-02 ( -0.076eV) occ=1.000 -0.1511454E+00 ( -4.113eV) occ=1.000 -0.2351573E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 7 weight= 0.031250 k =< -0.125 0.125 0.375> . =< -0.118 0.118 0.353> orbital energies: 0.4283069E+00 ( 11.655eV) occ=1.000 0.3955647E+00 ( 10.764eV) occ=1.000 0.3217398E+00 ( 8.755eV) occ=1.000 0.3150564E+00 ( 8.573eV) occ=1.000 0.3094716E+00 ( 8.421eV) occ=1.000 0.2659702E+00 ( 7.237eV) occ=1.000 0.2659688E+00 ( 7.237eV) occ=1.000 0.2261753E+00 ( 6.155eV) occ=1.000 0.1899971E+00 ( 5.170eV) occ=1.000 0.1899955E+00 ( 5.170eV) occ=1.000 0.9102321E-01 ( 2.477eV) occ=1.000 0.9102159E-01 ( 2.477eV) occ=1.000 -0.2795694E-02 ( -0.076eV) occ=1.000 -0.2800248E-02 ( -0.076eV) occ=1.000 -0.1511449E+00 ( -4.113eV) occ=1.000 -0.2351577E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 8 weight= 0.031250 k =< -0.375 0.125 0.375> . =< -0.353 0.118 0.353> orbital energies: 0.4342141E+00 ( 11.816eV) occ=1.000 0.3508335E+00 ( 9.547eV) occ=1.000 0.3508321E+00 ( 9.547eV) occ=1.000 0.3459456E+00 ( 9.414eV) occ=1.000 0.3409859E+00 ( 9.279eV) occ=1.000 0.2703047E+00 ( 7.355eV) occ=1.000 0.2703021E+00 ( 7.355eV) occ=1.000 0.2159856E+00 ( 5.877eV) occ=1.000 0.2159217E+00 ( 5.876eV) occ=1.000 0.1389076E+00 ( 3.780eV) occ=1.000 0.1389053E+00 ( 3.780eV) occ=1.000 0.7356296E-01 ( 2.002eV) occ=1.000 -0.4145007E-01 ( -1.128eV) occ=1.000 -0.1115840E+00 ( -3.036eV) occ=1.000 -0.1115853E+00 ( -3.036eV) occ=1.000 -0.1930306E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 9 weight= 0.031250 k =< 0.375 -0.125 0.375> . =< 0.353 -0.118 0.353> orbital energies: 0.4342145E+00 ( 11.816eV) occ=1.000 0.3508335E+00 ( 9.547eV) occ=1.000 0.3508325E+00 ( 9.547eV) occ=1.000 0.3459425E+00 ( 9.414eV) occ=1.000 0.3409887E+00 ( 9.279eV) occ=1.000 0.2703060E+00 ( 7.355eV) occ=1.000 0.2703048E+00 ( 7.355eV) occ=1.000 0.2159838E+00 ( 5.877eV) occ=1.000 0.2159199E+00 ( 5.876eV) occ=1.000 0.1389060E+00 ( 3.780eV) occ=1.000 0.1389048E+00 ( 3.780eV) occ=1.000 0.7356253E-01 ( 2.002eV) occ=1.000 -0.4144534E-01 ( -1.128eV) occ=1.000 -0.1115862E+00 ( -3.036eV) occ=1.000 -0.1115865E+00 ( -3.036eV) occ=1.000 -0.1930301E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 10 weight= 0.031250 k =< 0.125 -0.125 0.375> . =< 0.118 -0.118 0.353> orbital energies: 0.4283064E+00 ( 11.655eV) occ=1.000 0.3955650E+00 ( 10.764eV) occ=1.000 0.3217397E+00 ( 8.755eV) occ=1.000 0.3150563E+00 ( 8.573eV) occ=1.000 0.3094724E+00 ( 8.421eV) occ=1.000 0.2659707E+00 ( 7.237eV) occ=1.000 0.2659689E+00 ( 7.237eV) occ=1.000 0.2261747E+00 ( 6.155eV) occ=1.000 0.1899972E+00 ( 5.170eV) occ=1.000 0.1899958E+00 ( 5.170eV) occ=1.000 0.9102259E-01 ( 2.477eV) occ=1.000 0.9102092E-01 ( 2.477eV) occ=1.000 -0.2795287E-02 ( -0.076eV) occ=1.000 -0.2800150E-02 ( -0.076eV) occ=1.000 -0.1511446E+00 ( -4.113eV) occ=1.000 -0.2351579E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 11 weight= 0.031250 k =< -0.125 -0.125 0.375> . =< -0.118 -0.118 0.353> orbital energies: 0.4283057E+00 ( 11.655eV) occ=1.000 0.3955646E+00 ( 10.764eV) occ=1.000 0.3217377E+00 ( 8.755eV) occ=1.000 0.3150565E+00 ( 8.573eV) occ=1.000 0.3094732E+00 ( 8.421eV) occ=1.000 0.2659716E+00 ( 7.238eV) occ=1.000 0.2659714E+00 ( 7.238eV) occ=1.000 0.2261755E+00 ( 6.155eV) occ=1.000 0.1899957E+00 ( 5.170eV) occ=1.000 0.1899956E+00 ( 5.170eV) occ=1.000 0.9102142E-01 ( 2.477eV) occ=1.000 0.9102072E-01 ( 2.477eV) occ=1.000 -0.2797123E-02 ( -0.076eV) occ=1.000 -0.2798147E-02 ( -0.076eV) occ=1.000 -0.1511440E+00 ( -4.113eV) occ=1.000 -0.2351581E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 12 weight= 0.031250 k =< 0.375 0.125 -0.375> . =< 0.353 0.118 -0.353> orbital energies: 0.4342148E+00 ( 11.816eV) occ=1.000 0.3508334E+00 ( 9.547eV) occ=1.000 0.3508316E+00 ( 9.547eV) occ=1.000 0.3459451E+00 ( 9.414eV) occ=1.000 0.3409876E+00 ( 9.279eV) occ=1.000 0.2703057E+00 ( 7.355eV) occ=1.000 0.2703031E+00 ( 7.355eV) occ=1.000 0.2159839E+00 ( 5.877eV) occ=1.000 0.2159208E+00 ( 5.876eV) occ=1.000 0.1389070E+00 ( 3.780eV) occ=1.000 0.1389044E+00 ( 3.780eV) occ=1.000 0.7356302E-01 ( 2.002eV) occ=1.000 -0.4144900E-01 ( -1.128eV) occ=1.000 -0.1115841E+00 ( -3.036eV) occ=1.000 -0.1115850E+00 ( -3.036eV) occ=1.000 -0.1930310E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 13 weight= 0.031250 k =< 0.375 -0.375 0.375> . =< 0.353 -0.353 0.353> orbital energies: 0.4084762E+00 ( 11.115eV) occ=1.000 0.4084752E+00 ( 11.115eV) occ=1.000 0.3712804E+00 ( 10.103eV) occ=1.000 0.3712796E+00 ( 10.103eV) occ=1.000 0.3712763E+00 ( 10.103eV) occ=1.000 0.3492019E+00 ( 9.502eV) occ=1.000 0.3492000E+00 ( 9.502eV) occ=1.000 0.3491988E+00 ( 9.502eV) occ=1.000 0.1076453E+00 ( 2.929eV) occ=1.000 0.3691327E-01 ( 1.004eV) occ=1.000 0.3691271E-01 ( 1.004eV) occ=1.000 0.3691236E-01 ( 1.004eV) occ=1.000 -0.7884954E-01 ( -2.146eV) occ=1.000 -0.7885264E-01 ( -2.146eV) occ=1.000 -0.7885428E-01 ( -2.146eV) occ=1.000 -0.1522499E+00 ( -4.143eV) occ=1.000 Brillouin zone point: 14 weight= 0.031250 k =< 0.125 -0.375 0.375> . =< 0.118 -0.353 0.353> orbital energies: 0.4342144E+00 ( 11.816eV) occ=1.000 0.3508335E+00 ( 9.547eV) occ=1.000 0.3508325E+00 ( 9.547eV) occ=1.000 0.3459460E+00 ( 9.414eV) occ=1.000 0.3409859E+00 ( 9.279eV) occ=1.000 0.2703045E+00 ( 7.355eV) occ=1.000 0.2703022E+00 ( 7.355eV) occ=1.000 0.2159853E+00 ( 5.877eV) occ=1.000 0.2159215E+00 ( 5.876eV) occ=1.000 0.1389069E+00 ( 3.780eV) occ=1.000 0.1389049E+00 ( 3.780eV) occ=1.000 0.7356304E-01 ( 2.002eV) occ=1.000 -0.4145038E-01 ( -1.128eV) occ=1.000 -0.1115837E+00 ( -3.036eV) occ=1.000 -0.1115848E+00 ( -3.036eV) occ=1.000 -0.1930309E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 15 weight= 0.031250 k =< 0.125 0.375 -0.375> . =< 0.118 0.353 -0.353> orbital energies: 0.4342148E+00 ( 11.816eV) occ=1.000 0.3508337E+00 ( 9.547eV) occ=1.000 0.3508321E+00 ( 9.547eV) occ=1.000 0.3459457E+00 ( 9.414eV) occ=1.000 0.3409871E+00 ( 9.279eV) occ=1.000 0.2703050E+00 ( 7.355eV) occ=1.000 0.2703027E+00 ( 7.355eV) occ=1.000 0.2159841E+00 ( 5.877eV) occ=1.000 0.2159207E+00 ( 5.876eV) occ=1.000 0.1389067E+00 ( 3.780eV) occ=1.000 0.1389043E+00 ( 3.780eV) occ=1.000 0.7356339E-01 ( 2.002eV) occ=1.000 -0.4144983E-01 ( -1.128eV) occ=1.000 -0.1115839E+00 ( -3.036eV) occ=1.000 -0.1115844E+00 ( -3.036eV) occ=1.000 -0.1930310E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 16 weight= 0.031250 k =< 0.375 0.375 -0.375> . =< 0.353 0.353 -0.353> orbital energies: 0.4084774E+00 ( 11.115eV) occ=1.000 0.4084758E+00 ( 11.115eV) occ=1.000 0.3712797E+00 ( 10.103eV) occ=1.000 0.3712790E+00 ( 10.103eV) occ=1.000 0.3712774E+00 ( 10.103eV) occ=1.000 0.3492011E+00 ( 9.502eV) occ=1.000 0.3492010E+00 ( 9.502eV) occ=1.000 0.3491978E+00 ( 9.502eV) occ=1.000 0.1076444E+00 ( 2.929eV) occ=1.000 0.3691320E-01 ( 1.004eV) occ=1.000 0.3691255E-01 ( 1.004eV) occ=1.000 0.3691228E-01 ( 1.004eV) occ=1.000 -0.7884962E-01 ( -2.146eV) occ=1.000 -0.7885232E-01 ( -2.146eV) occ=1.000 -0.7885320E-01 ( -2.146eV) occ=1.000 -0.1522505E+00 ( -4.143eV) occ=1.000 Brillouin zone point: 17 weight= 0.031250 k =< 0.375 0.375 0.125> . =< 0.353 0.353 0.118> orbital energies: 0.4342138E+00 ( 11.816eV) occ=1.000 0.3508343E+00 ( 9.547eV) occ=1.000 0.3508339E+00 ( 9.547eV) occ=1.000 0.3459452E+00 ( 9.414eV) occ=1.000 0.3409836E+00 ( 9.279eV) occ=1.000 0.2703023E+00 ( 7.355eV) occ=1.000 0.2703020E+00 ( 7.355eV) occ=1.000 0.2159874E+00 ( 5.877eV) occ=1.000 0.2159214E+00 ( 5.876eV) occ=1.000 0.1389070E+00 ( 3.780eV) occ=1.000 0.1389067E+00 ( 3.780eV) occ=1.000 0.7356175E-01 ( 2.002eV) occ=1.000 -0.4144840E-01 ( -1.128eV) occ=1.000 -0.1115858E+00 ( -3.036eV) occ=1.000 -0.1115859E+00 ( -3.036eV) occ=1.000 -0.1930294E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 18 weight= 0.031250 k =< 0.125 0.375 0.125> . =< 0.118 0.353 0.118> orbital energies: 0.4283069E+00 ( 11.655eV) occ=1.000 0.3955617E+00 ( 10.764eV) occ=1.000 0.3217369E+00 ( 8.755eV) occ=1.000 0.3150590E+00 ( 8.573eV) occ=1.000 0.3094712E+00 ( 8.421eV) occ=1.000 0.2659702E+00 ( 7.237eV) occ=1.000 0.2659692E+00 ( 7.237eV) occ=1.000 0.2261777E+00 ( 6.155eV) occ=1.000 0.1899951E+00 ( 5.170eV) occ=1.000 0.1899948E+00 ( 5.170eV) occ=1.000 0.9102490E-01 ( 2.477eV) occ=1.000 0.9102409E-01 ( 2.477eV) occ=1.000 -0.2798515E-02 ( -0.076eV) occ=1.000 -0.2800694E-02 ( -0.076eV) occ=1.000 -0.1511448E+00 ( -4.113eV) occ=1.000 -0.2351572E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 19 weight= 0.031250 k =< -0.125 0.375 0.125> . =< -0.118 0.353 0.118> orbital energies: 0.4283079E+00 ( 11.655eV) occ=1.000 0.3955646E+00 ( 10.764eV) occ=1.000 0.3217401E+00 ( 8.755eV) occ=1.000 0.3150557E+00 ( 8.573eV) occ=1.000 0.3094719E+00 ( 8.421eV) occ=1.000 0.2659698E+00 ( 7.237eV) occ=1.000 0.2659682E+00 ( 7.237eV) occ=1.000 0.2261746E+00 ( 6.155eV) occ=1.000 0.1899968E+00 ( 5.170eV) occ=1.000 0.1899959E+00 ( 5.170eV) occ=1.000 0.9102311E-01 ( 2.477eV) occ=1.000 0.9102149E-01 ( 2.477eV) occ=1.000 -0.2796025E-02 ( -0.076eV) occ=1.000 -0.2800173E-02 ( -0.076eV) occ=1.000 -0.1511446E+00 ( -4.113eV) occ=1.000 -0.2351575E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 20 weight= 0.031250 k =< -0.375 0.375 0.125> . =< -0.353 0.353 0.118> orbital energies: 0.4342148E+00 ( 11.816eV) occ=1.000 0.3508348E+00 ( 9.547eV) occ=1.000 0.3508326E+00 ( 9.547eV) occ=1.000 0.3459457E+00 ( 9.414eV) occ=1.000 0.3409858E+00 ( 9.279eV) occ=1.000 0.2703048E+00 ( 7.355eV) occ=1.000 0.2703013E+00 ( 7.355eV) occ=1.000 0.2159850E+00 ( 5.877eV) occ=1.000 0.2159203E+00 ( 5.876eV) occ=1.000 0.1389075E+00 ( 3.780eV) occ=1.000 0.1389041E+00 ( 3.780eV) occ=1.000 0.7356259E-01 ( 2.002eV) occ=1.000 -0.4144880E-01 ( -1.128eV) occ=1.000 -0.1115842E+00 ( -3.036eV) occ=1.000 -0.1115855E+00 ( -3.036eV) occ=1.000 -0.1930303E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 21 weight= 0.031250 k =< 0.375 0.125 0.125> . =< 0.353 0.118 0.118> orbital energies: 0.4283062E+00 ( 11.655eV) occ=1.000 0.3955618E+00 ( 10.764eV) occ=1.000 0.3217367E+00 ( 8.755eV) occ=1.000 0.3150594E+00 ( 8.573eV) occ=1.000 0.3094714E+00 ( 8.421eV) occ=1.000 0.2659707E+00 ( 7.237eV) occ=1.000 0.2659695E+00 ( 7.237eV) occ=1.000 0.2261778E+00 ( 6.155eV) occ=1.000 0.1899947E+00 ( 5.170eV) occ=1.000 0.1899946E+00 ( 5.170eV) occ=1.000 0.9102478E-01 ( 2.477eV) occ=1.000 0.9102463E-01 ( 2.477eV) occ=1.000 -0.2798948E-02 ( -0.076eV) occ=1.000 -0.2800413E-02 ( -0.076eV) occ=1.000 -0.1511448E+00 ( -4.113eV) occ=1.000 -0.2351573E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 22 weight= 0.031250 k =< 0.125 0.125 0.125> . =< 0.118 0.118 0.118> orbital energies: 0.4786116E+00 ( 13.024eV) occ=1.000 0.4786108E+00 ( 13.024eV) occ=1.000 0.4139134E+00 ( 11.263eV) occ=1.000 0.2817533E+00 ( 7.667eV) occ=1.000 0.2817513E+00 ( 7.667eV) occ=1.000 0.2817511E+00 ( 7.667eV) occ=1.000 0.2289261E+00 ( 6.229eV) occ=1.000 0.2289254E+00 ( 6.229eV) occ=1.000 0.2289251E+00 ( 6.229eV) occ=1.000 0.1105351E+00 ( 3.008eV) occ=1.000 0.1105345E+00 ( 3.008eV) occ=1.000 0.1105343E+00 ( 3.008eV) occ=1.000 -0.3120593E-01 ( -0.849eV) occ=1.000 -0.3120594E-01 ( -0.849eV) occ=1.000 -0.3120699E-01 ( -0.849eV) occ=1.000 -0.2780703E+00 ( -7.567eV) occ=1.000 Brillouin zone point: 23 weight= 0.031250 k =< -0.125 0.125 0.125> . =< -0.118 0.118 0.118> orbital energies: 0.4786123E+00 ( 13.024eV) occ=1.000 0.4786119E+00 ( 13.024eV) occ=1.000 0.4139111E+00 ( 11.263eV) occ=1.000 0.2817549E+00 ( 7.667eV) occ=1.000 0.2817548E+00 ( 7.667eV) occ=1.000 0.2817508E+00 ( 7.667eV) occ=1.000 0.2289273E+00 ( 6.229eV) occ=1.000 0.2289248E+00 ( 6.229eV) occ=1.000 0.2289232E+00 ( 6.229eV) occ=1.000 0.1105339E+00 ( 3.008eV) occ=1.000 0.1105328E+00 ( 3.008eV) occ=1.000 0.1105325E+00 ( 3.008eV) occ=1.000 -0.3120460E-01 ( -0.849eV) occ=1.000 -0.3120573E-01 ( -0.849eV) occ=1.000 -0.3120622E-01 ( -0.849eV) occ=1.000 -0.2780705E+00 ( -7.567eV) occ=1.000 Brillouin zone point: 24 weight= 0.031250 k =< 0.375 -0.125 -0.125> . =< 0.353 -0.118 -0.118> orbital energies: 0.4283059E+00 ( 11.655eV) occ=1.000 0.3955629E+00 ( 10.764eV) occ=1.000 0.3217360E+00 ( 8.755eV) occ=1.000 0.3150579E+00 ( 8.573eV) occ=1.000 0.3094729E+00 ( 8.421eV) occ=1.000 0.2659718E+00 ( 7.238eV) occ=1.000 0.2659716E+00 ( 7.238eV) occ=1.000 0.2261770E+00 ( 6.155eV) occ=1.000 0.1899950E+00 ( 5.170eV) occ=1.000 0.1899943E+00 ( 5.170eV) occ=1.000 0.9102242E-01 ( 2.477eV) occ=1.000 0.9102242E-01 ( 2.477eV) occ=1.000 -0.2798458E-02 ( -0.076eV) occ=1.000 -0.2798863E-02 ( -0.076eV) occ=1.000 -0.1511439E+00 ( -4.113eV) occ=1.000 -0.2351578E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 25 weight= 0.031250 k =< 0.375 -0.125 0.125> . =< 0.353 -0.118 0.118> orbital energies: 0.4283078E+00 ( 11.655eV) occ=1.000 0.3955652E+00 ( 10.764eV) occ=1.000 0.3217406E+00 ( 8.755eV) occ=1.000 0.3150554E+00 ( 8.573eV) occ=1.000 0.3094723E+00 ( 8.421eV) occ=1.000 0.2659697E+00 ( 7.237eV) occ=1.000 0.2659679E+00 ( 7.237eV) occ=1.000 0.2261739E+00 ( 6.155eV) occ=1.000 0.1899973E+00 ( 5.170eV) occ=1.000 0.1899967E+00 ( 5.170eV) occ=1.000 0.9102203E-01 ( 2.477eV) occ=1.000 0.9102107E-01 ( 2.477eV) occ=1.000 -0.2795918E-02 ( -0.076eV) occ=1.000 -0.2799352E-02 ( -0.076eV) occ=1.000 -0.1511447E+00 ( -4.113eV) occ=1.000 -0.2351576E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 26 weight= 0.031250 k =< 0.125 -0.125 0.125> . =< 0.118 -0.118 0.118> orbital energies: 0.4786125E+00 ( 13.024eV) occ=1.000 0.4786118E+00 ( 13.024eV) occ=1.000 0.4139108E+00 ( 11.263eV) occ=1.000 0.2817556E+00 ( 7.667eV) occ=1.000 0.2817547E+00 ( 7.667eV) occ=1.000 0.2817510E+00 ( 7.667eV) occ=1.000 0.2289271E+00 ( 6.229eV) occ=1.000 0.2289252E+00 ( 6.229eV) occ=1.000 0.2289234E+00 ( 6.229eV) occ=1.000 0.1105332E+00 ( 3.008eV) occ=1.000 0.1105324E+00 ( 3.008eV) occ=1.000 0.1105321E+00 ( 3.008eV) occ=1.000 -0.3120426E-01 ( -0.849eV) occ=1.000 -0.3120584E-01 ( -0.849eV) occ=1.000 -0.3120587E-01 ( -0.849eV) occ=1.000 -0.2780705E+00 ( -7.567eV) occ=1.000 Brillouin zone point: 27 weight= 0.031250 k =< 0.125 0.125 -0.125> . =< 0.118 0.118 -0.118> orbital energies: 0.4786128E+00 ( 13.024eV) occ=1.000 0.4786123E+00 ( 13.024eV) occ=1.000 0.4139099E+00 ( 11.263eV) occ=1.000 0.2817555E+00 ( 7.667eV) occ=1.000 0.2817548E+00 ( 7.667eV) occ=1.000 0.2817529E+00 ( 7.667eV) occ=1.000 0.2289271E+00 ( 6.229eV) occ=1.000 0.2289241E+00 ( 6.229eV) occ=1.000 0.2289237E+00 ( 6.229eV) occ=1.000 0.1105326E+00 ( 3.008eV) occ=1.000 0.1105326E+00 ( 3.008eV) occ=1.000 0.1105310E+00 ( 3.008eV) occ=1.000 -0.3120485E-01 ( -0.849eV) occ=1.000 -0.3120493E-01 ( -0.849eV) occ=1.000 -0.3120538E-01 ( -0.849eV) occ=1.000 -0.2780706E+00 ( -7.567eV) occ=1.000 Brillouin zone point: 28 weight= 0.031250 k =< 0.375 0.125 -0.125> . =< 0.353 0.118 -0.118> orbital energies: 0.4283078E+00 ( 11.655eV) occ=1.000 0.3955655E+00 ( 10.764eV) occ=1.000 0.3217404E+00 ( 8.755eV) occ=1.000 0.3150547E+00 ( 8.573eV) occ=1.000 0.3094726E+00 ( 8.421eV) occ=1.000 0.2659697E+00 ( 7.237eV) occ=1.000 0.2659692E+00 ( 7.237eV) occ=1.000 0.2261739E+00 ( 6.155eV) occ=1.000 0.1899975E+00 ( 5.170eV) occ=1.000 0.1899963E+00 ( 5.170eV) occ=1.000 0.9102119E-01 ( 2.477eV) occ=1.000 0.9102039E-01 ( 2.477eV) occ=1.000 -0.2796094E-02 ( -0.076eV) occ=1.000 -0.2798469E-02 ( -0.076eV) occ=1.000 -0.1511444E+00 ( -4.113eV) occ=1.000 -0.2351578E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 29 weight= 0.031250 k =< 0.375 -0.375 0.125> . =< 0.353 -0.353 0.118> orbital energies: 0.4342151E+00 ( 11.816eV) occ=1.000 0.3508345E+00 ( 9.547eV) occ=1.000 0.3508325E+00 ( 9.547eV) occ=1.000 0.3459455E+00 ( 9.414eV) occ=1.000 0.3409863E+00 ( 9.279eV) occ=1.000 0.2703053E+00 ( 7.355eV) occ=1.000 0.2703018E+00 ( 7.355eV) occ=1.000 0.2159845E+00 ( 5.877eV) occ=1.000 0.2159202E+00 ( 5.876eV) occ=1.000 0.1389071E+00 ( 3.780eV) occ=1.000 0.1389038E+00 ( 3.780eV) occ=1.000 0.7356230E-01 ( 2.002eV) occ=1.000 -0.4144828E-01 ( -1.128eV) occ=1.000 -0.1115841E+00 ( -3.036eV) occ=1.000 -0.1115855E+00 ( -3.036eV) occ=1.000 -0.1930304E+00 ( -5.253eV) occ=1.000 Brillouin zone point: 30 weight= 0.031250 k =< -0.125 0.375 -0.125> . =< -0.118 0.353 -0.118> orbital energies: 0.4283062E+00 ( 11.655eV) occ=1.000 0.3955630E+00 ( 10.764eV) occ=1.000 0.3217361E+00 ( 8.755eV) occ=1.000 0.3150574E+00 ( 8.573eV) occ=1.000 0.3094736E+00 ( 8.421eV) occ=1.000 0.2659716E+00 ( 7.238eV) occ=1.000 0.2659716E+00 ( 7.238eV) occ=1.000 0.2261763E+00 ( 6.155eV) occ=1.000 0.1899956E+00 ( 5.170eV) occ=1.000 0.1899948E+00 ( 5.170eV) occ=1.000 0.9102192E-01 ( 2.477eV) occ=1.000 0.9102122E-01 ( 2.477eV) occ=1.000 -0.2797618E-02 ( -0.076eV) occ=1.000 -0.2799044E-02 ( -0.076eV) occ=1.000 -0.1511437E+00 ( -4.113eV) occ=1.000 -0.2351579E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 31 weight= 0.031250 k =< 0.125 0.375 -0.125> . =< 0.118 0.353 -0.118> orbital energies: 0.4283075E+00 ( 11.655eV) occ=1.000 0.3955653E+00 ( 10.764eV) occ=1.000 0.3217397E+00 ( 8.755eV) occ=1.000 0.3150550E+00 ( 8.573eV) occ=1.000 0.3094730E+00 ( 8.421eV) occ=1.000 0.2659702E+00 ( 7.237eV) occ=1.000 0.2659696E+00 ( 7.237eV) occ=1.000 0.2261740E+00 ( 6.155eV) occ=1.000 0.1899971E+00 ( 5.170eV) occ=1.000 0.1899958E+00 ( 5.170eV) occ=1.000 0.9102166E-01 ( 2.477eV) occ=1.000 0.9102014E-01 ( 2.477eV) occ=1.000 -0.2795794E-02 ( -0.076eV) occ=1.000 -0.2799190E-02 ( -0.076eV) occ=1.000 -0.1511441E+00 ( -4.113eV) occ=1.000 -0.2351578E+00 ( -6.399eV) occ=1.000 Brillouin zone point: 32 weight= 0.031250 k =< 0.375 0.375 -0.125> . =< 0.353 0.353 -0.118> orbital energies: 0.4342158E+00 ( 11.816eV) occ=1.000 0.3508335E+00 ( 9.547eV) occ=1.000 0.3508333E+00 ( 9.547eV) occ=1.000 0.3459440E+00 ( 9.414eV) occ=1.000 0.3409886E+00 ( 9.279eV) occ=1.000 0.2703050E+00 ( 7.355eV) occ=1.000 0.2703048E+00 ( 7.355eV) occ=1.000 0.2159826E+00 ( 5.877eV) occ=1.000 0.2159187E+00 ( 5.875eV) occ=1.000 0.1389049E+00 ( 3.780eV) occ=1.000 0.1389047E+00 ( 3.780eV) occ=1.000 0.7356226E-01 ( 2.002eV) occ=1.000 -0.4144560E-01 ( -1.128eV) occ=1.000 -0.1115854E+00 ( -3.036eV) occ=1.000 -0.1115857E+00 ( -3.036eV) occ=1.000 -0.1930303E+00 ( -5.253eV) occ=1.000 Total BAND energy : -0.4562347971E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond444.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.925704E+01 main loop : 0.137266E+02 epilogue : 0.207647E+01 total : 0.250601E+02 cputime/step: 0.171583E+01 ( 8 evalulations, 3 linesearches) Time spent doing total step FFTs : 0.941097E-01 0.117637E-01 dot products : 0.324353E+01 0.405441E+00 geodesic : 0.195539E+01 0.244424E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.975559E-01 0.121945E-01 local pseudopotentials : 0.545979E-03 0.682473E-04 non-local pseudopotentials : 0.149773E+01 0.187216E+00 hartree potentials : 0.212169E-02 0.265211E-03 ion-ion interaction : 0.190270E-01 0.237837E-02 structure factors : 0.217357E-01 0.271696E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.148458E+01 0.185573E+00 queue fft : 0.891294E+01 0.111412E+01 queue fft (serial) : 0.436428E+01 0.545535E+00 queue fft (message passing): 0.436655E+01 0.545819E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:47:54 2010 <<< Line search: step= 1.00 grad=-6.4D-07 hess= 1.4D-07 energy= -45.623480 mode=downhill new step= 2.32 predicted energy= -45.623480 -------- 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 C 6.0000 1.76659554 1.76659219 1.76659891 2 C 6.0000 -0.00000522 -0.00001060 1.76661473 3 C 6.0000 -0.00000601 1.76660880 -0.00001060 4 C 6.0000 1.76660677 -0.00000601 -0.00000522 5 C 6.0000 2.64989331 2.64988828 2.64989836 6 C 6.0000 0.88329255 0.88328549 2.64991418 7 C 6.0000 0.88329176 2.64990489 0.88328885 8 C 6.0000 2.64990454 0.88329008 0.88329423 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.533 0.000 0.000 > a2=< 0.000 3.533 0.000 > a3=< 0.000 0.000 3.533 > a= 3.533 b= 3.533 c= 3.533 alpha= 90.001 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:47:54 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.494604E-05 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.494457E-05 ( 0.160000E+02) - error(after)= 0.532907E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.494397E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.494405E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.494395E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.494474E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.494228E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.494233E-05 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.494232E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.494241E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.361659E-05 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.361647E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.361645E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.361631E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.494230E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.494230E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.677 0.000 0.000 > a2=< 0.000 6.677 0.000 > a3=< 0.000 0.000 6.677 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.677 b= 6.677 c= 6.677 alpha= 90.001 beta= 90.000 gamma= 90.000 volume : 297.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 32 weight= 0.031 ks=< 0.375 0.375 0.375 >, k=< 0.353 0.353 0.353> weight= 0.031 ks=< 0.125 0.375 0.375 >, k=< 0.118 0.353 0.353> weight= 0.031 ks=< -0.125 0.375 0.375 >, k=< -0.118 0.353 0.353> weight= 0.031 ks=< -0.375 0.375 0.375 >, k=< -0.353 0.353 0.353> weight= 0.031 ks=< 0.375 0.125 0.375 >, k=< 0.353 0.118 0.353> weight= 0.031 ks=< 0.125 0.125 0.375 >, k=< 0.118 0.118 0.353> weight= 0.031 ks=< -0.125 0.125 0.375 >, k=< -0.118 0.118 0.353> weight= 0.031 ks=< -0.375 0.125 0.375 >, k=< -0.353 0.118 0.353> weight= 0.031 ks=< 0.375 -0.125 0.375 >, k=< 0.353 -0.118 0.353> weight= 0.031 ks=< 0.125 -0.125 0.375 >, k=< 0.118 -0.118 0.353> weight= 0.031 ks=< -0.125 -0.125 0.375 >, k=< -0.118 -0.118 0.353> weight= 0.031 ks=< 0.375 0.125 -0.375 >, k=< 0.353 0.118 -0.353> weight= 0.031 ks=< 0.375 -0.375 0.375 >, k=< 0.353 -0.353 0.353> weight= 0.031 ks=< 0.125 -0.375 0.375 >, k=< 0.118 -0.353 0.353> weight= 0.031 ks=< 0.125 0.375 -0.375 >, k=< 0.118 0.353 -0.353> weight= 0.031 ks=< 0.375 0.375 -0.375 >, k=< 0.353 0.353 -0.353> weight= 0.031 ks=< 0.375 0.375 0.125 >, k=< 0.353 0.353 0.118> weight= 0.031 ks=< 0.125 0.375 0.125 >, k=< 0.118 0.353 0.118> weight= 0.031 ks=< -0.125 0.375 0.125 >, k=< -0.118 0.353 0.118> weight= 0.031 ks=< -0.375 0.375 0.125 >, k=< -0.353 0.353 0.118> weight= 0.031 ks=< 0.375 0.125 0.125 >, k=< 0.353 0.118 0.118> weight= 0.031 ks=< 0.125 0.125 0.125 >, k=< 0.118 0.118 0.118> weight= 0.031 ks=< -0.125 0.125 0.125 >, k=< -0.118 0.118 0.118> weight= 0.031 ks=< 0.375 -0.125 -0.125 >, k=< 0.353 -0.118 -0.118> weight= 0.031 ks=< 0.375 -0.125 0.125 >, k=< 0.353 -0.118 0.118> weight= 0.031 ks=< 0.125 -0.125 0.125 >, k=< 0.118 -0.118 0.118> weight= 0.031 ks=< 0.125 0.125 -0.125 >, k=< 0.118 0.118 -0.118> weight= 0.031 ks=< 0.375 0.125 -0.125 >, k=< 0.353 0.118 -0.118> weight= 0.031 ks=< 0.375 -0.375 0.125 >, k=< 0.353 -0.353 0.118> weight= 0.031 ks=< -0.125 0.375 -0.125 >, k=< -0.118 0.353 -0.118> weight= 0.031 ks=< 0.125 0.375 -0.125 >, k=< 0.118 0.353 -0.118> weight= 0.031 ks=< 0.375 0.375 -0.125 >, k=< 0.353 0.353 -0.118> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 15 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 16 cutoff= 35.000 fft= 28x 28x 28( 2962 waves 1481 per task) wavefnc 17 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 18 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 19 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 20 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 21 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 22 cutoff= 35.000 fft= 28x 28x 28( 2939 waves 1470 per task) wavefnc 23 cutoff= 35.000 fft= 28x 28x 28( 2939 waves 1470 per task) wavefnc 24 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 25 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 26 cutoff= 35.000 fft= 28x 28x 28( 2939 waves 1470 per task) wavefnc 27 cutoff= 35.000 fft= 28x 28x 28( 2939 waves 1470 per task) wavefnc 28 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 29 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) wavefnc 30 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 31 cutoff= 35.000 fft= 28x 28x 28( 2934 waves 1467 per task) wavefnc 32 cutoff= 35.000 fft= 28x 28x 28( 2933 waves 1467 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:48:06 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562332176E+02 -0.84467E-08 0.14205E-06 20 -0.4562332177E+02 -0.58588E-08 0.18606E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:48:45 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562332177E+02 ( -0.57029E+01/ion) total orbital energy: 0.5463573145E+01 ( 0.34147E+00/electron) hartree energy : 0.3811255690E+01 ( 0.23820E+00/electron) exc-corr energy : -0.1434598484E+02 ( -0.89662E+00/electron) ion-ion energy : -0.5163463689E+02 ( -0.64543E+01/ion) K.S. kinetic energy : 0.3294208841E+02 ( 0.20589E+01/electron) K.S. V_l energy : -0.1600429368E+02 ( -0.10003E+01/electron) K.S. V_nl energy : -0.3917504714E+00 ( -0.24484E-01/electron) K.S. V_Hart energy : 0.7622511381E+01 ( 0.47641E+00/electron) K.S. V_xc energy : -0.1870498250E+02 ( -0.11691E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8341461210E+00 Brillouin zone point: 1 weight= 0.031250 k =< 0.375 0.375 0.375> . =< 0.353 0.353 0.353> orbital energies: 0.4086815E+00 ( 11.121eV) occ=1.000 0.4086791E+00 ( 11.121eV) occ=1.000 0.3714767E+00 ( 10.108eV) occ=1.000 0.3714753E+00 ( 10.108eV) occ=1.000 0.3714727E+00 ( 10.108eV) occ=1.000 0.3494011E+00 ( 9.508eV) occ=1.000 0.3494000E+00 ( 9.508eV) occ=1.000 0.3493988E+00 ( 9.508eV) occ=1.000 0.1077866E+00 ( 2.933eV) occ=1.000 0.3702359E-01 ( 1.007eV) occ=1.000 0.3702353E-01 ( 1.007eV) occ=1.000 0.3702318E-01 ( 1.007eV) occ=1.000 -0.7872481E-01 ( -2.142eV) occ=1.000 -0.7872738E-01 ( -2.142eV) occ=1.000 -0.7872741E-01 ( -2.142eV) occ=1.000 -0.1521488E+00 ( -4.140eV) occ=1.000 Brillouin zone point: 2 weight= 0.031250 k =< 0.125 0.375 0.375> . =< 0.118 0.353 0.353> orbital energies: 0.4344506E+00 ( 11.822eV) occ=1.000 0.3510514E+00 ( 9.553eV) occ=1.000 0.3510505E+00 ( 9.553eV) occ=1.000 0.3461305E+00 ( 9.419eV) occ=1.000 0.3412101E+00 ( 9.285eV) occ=1.000 0.2704897E+00 ( 7.360eV) occ=1.000 0.2704894E+00 ( 7.360eV) occ=1.000 0.2161577E+00 ( 5.882eV) occ=1.000 0.2160831E+00 ( 5.880eV) occ=1.000 0.1390732E+00 ( 3.784eV) occ=1.000 0.1390726E+00 ( 3.784eV) occ=1.000 0.7369173E-01 ( 2.005eV) occ=1.000 -0.4130773E-01 ( -1.124eV) occ=1.000 -0.1114789E+00 ( -3.034eV) occ=1.000 -0.1114794E+00 ( -3.034eV) occ=1.000 -0.1929397E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 3 weight= 0.031250 k =< -0.125 0.375 0.375> . =< -0.118 0.353 0.353> orbital energies: 0.4344527E+00 ( 11.822eV) occ=1.000 0.3510505E+00 ( 9.553eV) occ=1.000 0.3510500E+00 ( 9.553eV) occ=1.000 0.3461292E+00 ( 9.419eV) occ=1.000 0.3412156E+00 ( 9.285eV) occ=1.000 0.2704926E+00 ( 7.361eV) occ=1.000 0.2704924E+00 ( 7.361eV) occ=1.000 0.2161524E+00 ( 5.882eV) occ=1.000 0.2160801E+00 ( 5.880eV) occ=1.000 0.1390708E+00 ( 3.784eV) occ=1.000 0.1390707E+00 ( 3.784eV) occ=1.000 0.7369242E-01 ( 2.005eV) occ=1.000 -0.4130476E-01 ( -1.124eV) occ=1.000 -0.1114785E+00 ( -3.034eV) occ=1.000 -0.1114792E+00 ( -3.034eV) occ=1.000 -0.1929406E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 4 weight= 0.031250 k =< -0.375 0.375 0.375> . =< -0.353 0.353 0.353> orbital energies: 0.4086852E+00 ( 11.121eV) occ=1.000 0.4086834E+00 ( 11.121eV) occ=1.000 0.3714777E+00 ( 10.109eV) occ=1.000 0.3714757E+00 ( 10.108eV) occ=1.000 0.3714692E+00 ( 10.108eV) occ=1.000 0.3494013E+00 ( 9.508eV) occ=1.000 0.3493996E+00 ( 9.508eV) occ=1.000 0.3493969E+00 ( 9.508eV) occ=1.000 0.1077832E+00 ( 2.933eV) occ=1.000 0.3702345E-01 ( 1.007eV) occ=1.000 0.3702229E-01 ( 1.007eV) occ=1.000 0.3702198E-01 ( 1.007eV) occ=1.000 -0.7871925E-01 ( -2.142eV) occ=1.000 -0.7872642E-01 ( -2.142eV) occ=1.000 -0.7872719E-01 ( -2.142eV) occ=1.000 -0.1521517E+00 ( -4.140eV) occ=1.000 Brillouin zone point: 5 weight= 0.031250 k =< 0.375 0.125 0.375> . =< 0.353 0.118 0.353> orbital energies: 0.4344510E+00 ( 11.822eV) occ=1.000 0.3510514E+00 ( 9.553eV) occ=1.000 0.3510514E+00 ( 9.553eV) occ=1.000 0.3461327E+00 ( 9.419eV) occ=1.000 0.3412083E+00 ( 9.285eV) occ=1.000 0.2704889E+00 ( 7.360eV) occ=1.000 0.2704873E+00 ( 7.360eV) occ=1.000 0.2161583E+00 ( 5.882eV) occ=1.000 0.2160834E+00 ( 5.880eV) occ=1.000 0.1390735E+00 ( 3.784eV) occ=1.000 0.1390724E+00 ( 3.784eV) occ=1.000 0.7369176E-01 ( 2.005eV) occ=1.000 -0.4131023E-01 ( -1.124eV) occ=1.000 -0.1114773E+00 ( -3.033eV) occ=1.000 -0.1114786E+00 ( -3.034eV) occ=1.000 -0.1929400E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 6 weight= 0.031250 k =< 0.125 0.125 0.375> . =< 0.118 0.118 0.353> orbital energies: 0.4285318E+00 ( 11.661eV) occ=1.000 0.3957630E+00 ( 10.769eV) occ=1.000 0.3219147E+00 ( 8.760eV) occ=1.000 0.3152542E+00 ( 8.579eV) occ=1.000 0.3096559E+00 ( 8.426eV) occ=1.000 0.2661248E+00 ( 7.242eV) occ=1.000 0.2661235E+00 ( 7.242eV) occ=1.000 0.2263627E+00 ( 6.160eV) occ=1.000 0.1901353E+00 ( 5.174eV) occ=1.000 0.1901347E+00 ( 5.174eV) occ=1.000 0.9118127E-01 ( 2.481eV) occ=1.000 0.9118035E-01 ( 2.481eV) occ=1.000 -0.2651340E-02 ( -0.072eV) occ=1.000 -0.2654144E-02 ( -0.072eV) occ=1.000 -0.1510504E+00 ( -4.110eV) occ=1.000 -0.2350841E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 7 weight= 0.031250 k =< -0.125 0.125 0.375> . =< -0.118 0.118 0.353> orbital energies: 0.4285332E+00 ( 11.661eV) occ=1.000 0.3957671E+00 ( 10.769eV) occ=1.000 0.3219185E+00 ( 8.760eV) occ=1.000 0.3152492E+00 ( 8.578eV) occ=1.000 0.3096573E+00 ( 8.426eV) occ=1.000 0.2661252E+00 ( 7.242eV) occ=1.000 0.2661222E+00 ( 7.242eV) occ=1.000 0.2263584E+00 ( 6.160eV) occ=1.000 0.1901381E+00 ( 5.174eV) occ=1.000 0.1901360E+00 ( 5.174eV) occ=1.000 0.9117804E-01 ( 2.481eV) occ=1.000 0.9117566E-01 ( 2.481eV) occ=1.000 -0.2646572E-02 ( -0.072eV) occ=1.000 -0.2654003E-02 ( -0.072eV) occ=1.000 -0.1510498E+00 ( -4.110eV) occ=1.000 -0.2350847E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 8 weight= 0.031250 k =< -0.375 0.125 0.375> . =< -0.353 0.118 0.353> orbital energies: 0.4344529E+00 ( 11.822eV) occ=1.000 0.3510516E+00 ( 9.553eV) occ=1.000 0.3510492E+00 ( 9.553eV) occ=1.000 0.3461348E+00 ( 9.419eV) occ=1.000 0.3412111E+00 ( 9.285eV) occ=1.000 0.2704921E+00 ( 7.361eV) occ=1.000 0.2704864E+00 ( 7.360eV) occ=1.000 0.2161546E+00 ( 5.882eV) occ=1.000 0.2160823E+00 ( 5.880eV) occ=1.000 0.1390739E+00 ( 3.784eV) occ=1.000 0.1390690E+00 ( 3.784eV) occ=1.000 0.7369292E-01 ( 2.005eV) occ=1.000 -0.4131229E-01 ( -1.124eV) occ=1.000 -0.1114742E+00 ( -3.033eV) occ=1.000 -0.1114770E+00 ( -3.033eV) occ=1.000 -0.1929417E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 9 weight= 0.031250 k =< 0.375 -0.125 0.375> . =< 0.353 -0.118 0.353> orbital energies: 0.4344542E+00 ( 11.822eV) occ=1.000 0.3510512E+00 ( 9.553eV) occ=1.000 0.3510493E+00 ( 9.553eV) occ=1.000 0.3461309E+00 ( 9.419eV) occ=1.000 0.3412163E+00 ( 9.285eV) occ=1.000 0.2704933E+00 ( 7.361eV) occ=1.000 0.2704917E+00 ( 7.361eV) occ=1.000 0.2161505E+00 ( 5.882eV) occ=1.000 0.2160791E+00 ( 5.880eV) occ=1.000 0.1390706E+00 ( 3.784eV) occ=1.000 0.1390687E+00 ( 3.784eV) occ=1.000 0.7369269E-01 ( 2.005eV) occ=1.000 -0.4130580E-01 ( -1.124eV) occ=1.000 -0.1114774E+00 ( -3.033eV) occ=1.000 -0.1114776E+00 ( -3.033eV) occ=1.000 -0.1929414E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 10 weight= 0.031250 k =< 0.125 -0.125 0.375> . =< 0.118 -0.118 0.353> orbital energies: 0.4285328E+00 ( 11.661eV) occ=1.000 0.3957680E+00 ( 10.769eV) occ=1.000 0.3219179E+00 ( 8.760eV) occ=1.000 0.3152480E+00 ( 8.578eV) occ=1.000 0.3096587E+00 ( 8.426eV) occ=1.000 0.2661260E+00 ( 7.242eV) occ=1.000 0.2661240E+00 ( 7.242eV) occ=1.000 0.2263576E+00 ( 6.160eV) occ=1.000 0.1901384E+00 ( 5.174eV) occ=1.000 0.1901359E+00 ( 5.174eV) occ=1.000 0.9117607E-01 ( 2.481eV) occ=1.000 0.9117380E-01 ( 2.481eV) occ=1.000 -0.2646087E-02 ( -0.072eV) occ=1.000 -0.2652801E-02 ( -0.072eV) occ=1.000 -0.1510491E+00 ( -4.110eV) occ=1.000 -0.2350851E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 11 weight= 0.031250 k =< -0.125 -0.125 0.375> . =< -0.118 -0.118 0.353> orbital energies: 0.4285309E+00 ( 11.661eV) occ=1.000 0.3957656E+00 ( 10.769eV) occ=1.000 0.3219130E+00 ( 8.760eV) occ=1.000 0.3152506E+00 ( 8.578eV) occ=1.000 0.3096598E+00 ( 8.426eV) occ=1.000 0.2661281E+00 ( 7.242eV) occ=1.000 0.2661278E+00 ( 7.242eV) occ=1.000 0.2263606E+00 ( 6.160eV) occ=1.000 0.1901356E+00 ( 5.174eV) occ=1.000 0.1901346E+00 ( 5.174eV) occ=1.000 0.9117567E-01 ( 2.481eV) occ=1.000 0.9117485E-01 ( 2.481eV) occ=1.000 -0.2649235E-02 ( -0.072eV) occ=1.000 -0.2651322E-02 ( -0.072eV) occ=1.000 -0.1510482E+00 ( -4.110eV) occ=1.000 -0.2350854E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 12 weight= 0.031250 k =< 0.375 0.125 -0.375> . =< 0.353 0.118 -0.353> orbital energies: 0.4344538E+00 ( 11.822eV) occ=1.000 0.3510522E+00 ( 9.553eV) occ=1.000 0.3510479E+00 ( 9.553eV) occ=1.000 0.3461342E+00 ( 9.419eV) occ=1.000 0.3412133E+00 ( 9.285eV) occ=1.000 0.2704933E+00 ( 7.361eV) occ=1.000 0.2704876E+00 ( 7.360eV) occ=1.000 0.2161525E+00 ( 5.882eV) occ=1.000 0.2160811E+00 ( 5.880eV) occ=1.000 0.1390735E+00 ( 3.784eV) occ=1.000 0.1390677E+00 ( 3.784eV) occ=1.000 0.7369315E-01 ( 2.005eV) occ=1.000 -0.4131106E-01 ( -1.124eV) occ=1.000 -0.1114748E+00 ( -3.033eV) occ=1.000 -0.1114762E+00 ( -3.033eV) occ=1.000 -0.1929421E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 13 weight= 0.031250 k =< 0.375 -0.375 0.375> . =< 0.353 -0.353 0.353> orbital energies: 0.4086876E+00 ( 11.121eV) occ=1.000 0.4086848E+00 ( 11.121eV) occ=1.000 0.3714760E+00 ( 10.108eV) occ=1.000 0.3714753E+00 ( 10.108eV) occ=1.000 0.3714700E+00 ( 10.108eV) occ=1.000 0.3494023E+00 ( 9.508eV) occ=1.000 0.3493981E+00 ( 9.508eV) occ=1.000 0.3493965E+00 ( 9.508eV) occ=1.000 0.1077815E+00 ( 2.933eV) occ=1.000 0.3702297E-01 ( 1.007eV) occ=1.000 0.3702216E-01 ( 1.007eV) occ=1.000 0.3702125E-01 ( 1.007eV) occ=1.000 -0.7871910E-01 ( -2.142eV) occ=1.000 -0.7872448E-01 ( -2.142eV) occ=1.000 -0.7872601E-01 ( -2.142eV) occ=1.000 -0.1521531E+00 ( -4.140eV) occ=1.000 Brillouin zone point: 14 weight= 0.031250 k =< 0.125 -0.375 0.375> . =< 0.118 -0.353 0.353> orbital energies: 0.4344532E+00 ( 11.822eV) occ=1.000 0.3510503E+00 ( 9.553eV) occ=1.000 0.3510487E+00 ( 9.553eV) occ=1.000 0.3461352E+00 ( 9.419eV) occ=1.000 0.3412128E+00 ( 9.285eV) occ=1.000 0.2704921E+00 ( 7.361eV) occ=1.000 0.2704882E+00 ( 7.360eV) occ=1.000 0.2161532E+00 ( 5.882eV) occ=1.000 0.2160825E+00 ( 5.880eV) occ=1.000 0.1390727E+00 ( 3.784eV) occ=1.000 0.1390693E+00 ( 3.784eV) occ=1.000 0.7369386E-01 ( 2.005eV) occ=1.000 -0.4131365E-01 ( -1.124eV) occ=1.000 -0.1114736E+00 ( -3.033eV) occ=1.000 -0.1114756E+00 ( -3.033eV) occ=1.000 -0.1929427E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 15 weight= 0.031250 k =< 0.125 0.375 -0.375> . =< 0.118 0.353 -0.353> orbital energies: 0.4344531E+00 ( 11.822eV) occ=1.000 0.3510510E+00 ( 9.553eV) occ=1.000 0.3510481E+00 ( 9.553eV) occ=1.000 0.3461353E+00 ( 9.419eV) occ=1.000 0.3412124E+00 ( 9.285eV) occ=1.000 0.2704919E+00 ( 7.361eV) occ=1.000 0.2704880E+00 ( 7.360eV) occ=1.000 0.2161536E+00 ( 5.882eV) occ=1.000 0.2160827E+00 ( 5.880eV) occ=1.000 0.1390732E+00 ( 3.784eV) occ=1.000 0.1390692E+00 ( 3.784eV) occ=1.000 0.7369384E-01 ( 2.005eV) occ=1.000 -0.4131387E-01 ( -1.124eV) occ=1.000 -0.1114742E+00 ( -3.033eV) occ=1.000 -0.1114750E+00 ( -3.033eV) occ=1.000 -0.1929426E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 16 weight= 0.031250 k =< 0.375 0.375 -0.375> . =< 0.353 0.353 -0.353> orbital energies: 0.4086877E+00 ( 11.121eV) occ=1.000 0.4086841E+00 ( 11.121eV) occ=1.000 0.3714756E+00 ( 10.108eV) occ=1.000 0.3714742E+00 ( 10.108eV) occ=1.000 0.3714717E+00 ( 10.108eV) occ=1.000 0.3494025E+00 ( 9.508eV) occ=1.000 0.3494001E+00 ( 9.508eV) occ=1.000 0.3493945E+00 ( 9.508eV) occ=1.000 0.1077818E+00 ( 2.933eV) occ=1.000 0.3702342E-01 ( 1.007eV) occ=1.000 0.3702189E-01 ( 1.007eV) occ=1.000 0.3702129E-01 ( 1.007eV) occ=1.000 -0.7871954E-01 ( -2.142eV) occ=1.000 -0.7872412E-01 ( -2.142eV) occ=1.000 -0.7872642E-01 ( -2.142eV) occ=1.000 -0.1521529E+00 ( -4.140eV) occ=1.000 Brillouin zone point: 17 weight= 0.031250 k =< 0.375 0.375 0.125> . =< 0.353 0.353 0.118> orbital energies: 0.4344527E+00 ( 11.822eV) occ=1.000 0.3510532E+00 ( 9.553eV) occ=1.000 0.3510524E+00 ( 9.553eV) occ=1.000 0.3461344E+00 ( 9.419eV) occ=1.000 0.3412071E+00 ( 9.285eV) occ=1.000 0.2704878E+00 ( 7.360eV) occ=1.000 0.2704860E+00 ( 7.360eV) occ=1.000 0.2161575E+00 ( 5.882eV) occ=1.000 0.2160814E+00 ( 5.880eV) occ=1.000 0.1390729E+00 ( 3.784eV) occ=1.000 0.1390713E+00 ( 3.784eV) occ=1.000 0.7369071E-01 ( 2.005eV) occ=1.000 -0.4130937E-01 ( -1.124eV) occ=1.000 -0.1114771E+00 ( -3.033eV) occ=1.000 -0.1114780E+00 ( -3.033eV) occ=1.000 -0.1929396E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 18 weight= 0.031250 k =< 0.125 0.375 0.125> . =< 0.118 0.353 0.118> orbital energies: 0.4285335E+00 ( 11.661eV) occ=1.000 0.3957619E+00 ( 10.769eV) occ=1.000 0.3219134E+00 ( 8.760eV) occ=1.000 0.3152536E+00 ( 8.579eV) occ=1.000 0.3096569E+00 ( 8.426eV) occ=1.000 0.2661254E+00 ( 7.242eV) occ=1.000 0.2661228E+00 ( 7.242eV) occ=1.000 0.2263626E+00 ( 6.160eV) occ=1.000 0.1901347E+00 ( 5.174eV) occ=1.000 0.1901346E+00 ( 5.174eV) occ=1.000 0.9118089E-01 ( 2.481eV) occ=1.000 0.9117997E-01 ( 2.481eV) occ=1.000 -0.2651415E-02 ( -0.072eV) occ=1.000 -0.2654895E-02 ( -0.072eV) occ=1.000 -0.1510496E+00 ( -4.110eV) occ=1.000 -0.2350838E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 19 weight= 0.031250 k =< -0.125 0.375 0.125> . =< -0.118 0.353 0.118> orbital energies: 0.4285346E+00 ( 11.661eV) occ=1.000 0.3957657E+00 ( 10.769eV) occ=1.000 0.3219166E+00 ( 8.760eV) occ=1.000 0.3152490E+00 ( 8.578eV) occ=1.000 0.3096585E+00 ( 8.426eV) occ=1.000 0.2661264E+00 ( 7.242eV) occ=1.000 0.2661218E+00 ( 7.242eV) occ=1.000 0.2263587E+00 ( 6.160eV) occ=1.000 0.1901372E+00 ( 5.174eV) occ=1.000 0.1901356E+00 ( 5.174eV) occ=1.000 0.9117784E-01 ( 2.481eV) occ=1.000 0.9117516E-01 ( 2.481eV) occ=1.000 -0.2646376E-02 ( -0.072eV) occ=1.000 -0.2655230E-02 ( -0.072eV) occ=1.000 -0.1510489E+00 ( -4.110eV) occ=1.000 -0.2350844E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 20 weight= 0.031250 k =< -0.375 0.375 0.125> . =< -0.353 0.353 0.118> orbital energies: 0.4344545E+00 ( 11.822eV) occ=1.000 0.3510533E+00 ( 9.553eV) occ=1.000 0.3510503E+00 ( 9.553eV) occ=1.000 0.3461369E+00 ( 9.419eV) occ=1.000 0.3412095E+00 ( 9.285eV) occ=1.000 0.2704904E+00 ( 7.360eV) occ=1.000 0.2704850E+00 ( 7.360eV) occ=1.000 0.2161541E+00 ( 5.882eV) occ=1.000 0.2160806E+00 ( 5.880eV) occ=1.000 0.1390732E+00 ( 3.784eV) occ=1.000 0.1390682E+00 ( 3.784eV) occ=1.000 0.7369202E-01 ( 2.005eV) occ=1.000 -0.4131224E-01 ( -1.124eV) occ=1.000 -0.1114738E+00 ( -3.033eV) occ=1.000 -0.1114760E+00 ( -3.033eV) occ=1.000 -0.1929415E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 21 weight= 0.031250 k =< 0.375 0.125 0.125> . =< 0.353 0.118 0.118> orbital energies: 0.4285330E+00 ( 11.661eV) occ=1.000 0.3957605E+00 ( 10.769eV) occ=1.000 0.3219106E+00 ( 8.760eV) occ=1.000 0.3152546E+00 ( 8.579eV) occ=1.000 0.3096578E+00 ( 8.426eV) occ=1.000 0.2661262E+00 ( 7.242eV) occ=1.000 0.2661250E+00 ( 7.242eV) occ=1.000 0.2263638E+00 ( 6.160eV) occ=1.000 0.1901339E+00 ( 5.174eV) occ=1.000 0.1901332E+00 ( 5.174eV) occ=1.000 0.9118036E-01 ( 2.481eV) occ=1.000 0.9118036E-01 ( 2.481eV) occ=1.000 -0.2653304E-02 ( -0.072eV) occ=1.000 -0.2653980E-02 ( -0.072eV) occ=1.000 -0.1510489E+00 ( -4.110eV) occ=1.000 -0.2350839E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 22 weight= 0.031250 k =< 0.125 0.125 0.125> . =< 0.118 0.118 0.118> orbital energies: 0.4788475E+00 ( 13.030eV) occ=1.000 0.4788458E+00 ( 13.030eV) occ=1.000 0.4141322E+00 ( 11.269eV) occ=1.000 0.2819499E+00 ( 7.672eV) occ=1.000 0.2819484E+00 ( 7.672eV) occ=1.000 0.2819456E+00 ( 7.672eV) occ=1.000 0.2290701E+00 ( 6.233eV) occ=1.000 0.2290700E+00 ( 6.233eV) occ=1.000 0.2290685E+00 ( 6.233eV) occ=1.000 0.1107083E+00 ( 3.013eV) occ=1.000 0.1107082E+00 ( 3.013eV) occ=1.000 0.1107062E+00 ( 3.012eV) occ=1.000 -0.3107393E-01 ( -0.846eV) occ=1.000 -0.3107516E-01 ( -0.846eV) occ=1.000 -0.3107657E-01 ( -0.846eV) occ=1.000 -0.2780003E+00 ( -7.565eV) occ=1.000 Brillouin zone point: 23 weight= 0.031250 k =< -0.125 0.125 0.125> . =< -0.118 0.118 0.118> orbital energies: 0.4788491E+00 ( 13.030eV) occ=1.000 0.4788472E+00 ( 13.030eV) occ=1.000 0.4141283E+00 ( 11.269eV) occ=1.000 0.2819546E+00 ( 7.672eV) occ=1.000 0.2819524E+00 ( 7.672eV) occ=1.000 0.2819452E+00 ( 7.672eV) occ=1.000 0.2290723E+00 ( 6.233eV) occ=1.000 0.2290676E+00 ( 6.233eV) occ=1.000 0.2290667E+00 ( 6.233eV) occ=1.000 0.1107057E+00 ( 3.012eV) occ=1.000 0.1107048E+00 ( 3.012eV) occ=1.000 0.1107040E+00 ( 3.012eV) occ=1.000 -0.3107164E-01 ( -0.846eV) occ=1.000 -0.3107421E-01 ( -0.846eV) occ=1.000 -0.3107583E-01 ( -0.846eV) occ=1.000 -0.2780006E+00 ( -7.565eV) occ=1.000 Brillouin zone point: 24 weight= 0.031250 k =< 0.375 -0.125 -0.125> . =< 0.353 -0.118 -0.118> orbital energies: 0.4285324E+00 ( 11.661eV) occ=1.000 0.3957623E+00 ( 10.769eV) occ=1.000 0.3219094E+00 ( 8.760eV) occ=1.000 0.3152520E+00 ( 8.579eV) occ=1.000 0.3096606E+00 ( 8.426eV) occ=1.000 0.2661291E+00 ( 7.242eV) occ=1.000 0.2661276E+00 ( 7.242eV) occ=1.000 0.2263624E+00 ( 6.160eV) occ=1.000 0.1901339E+00 ( 5.174eV) occ=1.000 0.1901334E+00 ( 5.174eV) occ=1.000 0.9117659E-01 ( 2.481eV) occ=1.000 0.9117628E-01 ( 2.481eV) occ=1.000 -0.2651185E-02 ( -0.072eV) occ=1.000 -0.2652608E-02 ( -0.072eV) occ=1.000 -0.1510473E+00 ( -4.110eV) occ=1.000 -0.2350848E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 25 weight= 0.031250 k =< 0.375 -0.125 0.125> . =< 0.353 -0.118 0.118> orbital energies: 0.4285357E+00 ( 11.661eV) occ=1.000 0.3957671E+00 ( 10.769eV) occ=1.000 0.3219177E+00 ( 8.760eV) occ=1.000 0.3152466E+00 ( 8.578eV) occ=1.000 0.3096597E+00 ( 8.426eV) occ=1.000 0.2661257E+00 ( 7.242eV) occ=1.000 0.2661224E+00 ( 7.242eV) occ=1.000 0.2263567E+00 ( 6.160eV) occ=1.000 0.1901377E+00 ( 5.174eV) occ=1.000 0.1901367E+00 ( 5.174eV) occ=1.000 0.9117530E-01 ( 2.481eV) occ=1.000 0.9117354E-01 ( 2.481eV) occ=1.000 -0.2646765E-02 ( -0.072eV) occ=1.000 -0.2652815E-02 ( -0.072eV) occ=1.000 -0.1510484E+00 ( -4.110eV) occ=1.000 -0.2350846E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 26 weight= 0.031250 k =< 0.125 -0.125 0.125> . =< 0.118 -0.118 0.118> orbital energies: 0.4788497E+00 ( 13.030eV) occ=1.000 0.4788480E+00 ( 13.030eV) occ=1.000 0.4141265E+00 ( 11.269eV) occ=1.000 0.2819544E+00 ( 7.672eV) occ=1.000 0.2819538E+00 ( 7.672eV) occ=1.000 0.2819478E+00 ( 7.672eV) occ=1.000 0.2290717E+00 ( 6.233eV) occ=1.000 0.2290687E+00 ( 6.233eV) occ=1.000 0.2290654E+00 ( 6.233eV) occ=1.000 0.1107052E+00 ( 3.012eV) occ=1.000 0.1107030E+00 ( 3.012eV) occ=1.000 0.1107022E+00 ( 3.012eV) occ=1.000 -0.3107176E-01 ( -0.846eV) occ=1.000 -0.3107328E-01 ( -0.846eV) occ=1.000 -0.3107472E-01 ( -0.846eV) occ=1.000 -0.2780007E+00 ( -7.565eV) occ=1.000 Brillouin zone point: 27 weight= 0.031250 k =< 0.125 0.125 -0.125> . =< 0.118 0.118 -0.118> orbital energies: 0.4788495E+00 ( 13.030eV) occ=1.000 0.4788480E+00 ( 13.030eV) occ=1.000 0.4141268E+00 ( 11.269eV) occ=1.000 0.2819539E+00 ( 7.672eV) occ=1.000 0.2819522E+00 ( 7.672eV) occ=1.000 0.2819494E+00 ( 7.672eV) occ=1.000 0.2290730E+00 ( 6.233eV) occ=1.000 0.2290676E+00 ( 6.233eV) occ=1.000 0.2290652E+00 ( 6.233eV) occ=1.000 0.1107055E+00 ( 3.012eV) occ=1.000 0.1107043E+00 ( 3.012eV) occ=1.000 0.1107013E+00 ( 3.012eV) occ=1.000 -0.3107327E-01 ( -0.846eV) occ=1.000 -0.3107334E-01 ( -0.846eV) occ=1.000 -0.3107345E-01 ( -0.846eV) occ=1.000 -0.2780007E+00 ( -7.565eV) occ=1.000 Brillouin zone point: 28 weight= 0.031250 k =< 0.375 0.125 -0.125> . =< 0.353 0.118 -0.118> orbital energies: 0.4285358E+00 ( 11.661eV) occ=1.000 0.3957670E+00 ( 10.769eV) occ=1.000 0.3219178E+00 ( 8.760eV) occ=1.000 0.3152468E+00 ( 8.578eV) occ=1.000 0.3096594E+00 ( 8.426eV) occ=1.000 0.2661241E+00 ( 7.242eV) occ=1.000 0.2661236E+00 ( 7.242eV) occ=1.000 0.2263568E+00 ( 6.160eV) occ=1.000 0.1901383E+00 ( 5.174eV) occ=1.000 0.1901361E+00 ( 5.174eV) occ=1.000 0.9117543E-01 ( 2.481eV) occ=1.000 0.9117398E-01 ( 2.481eV) occ=1.000 -0.2647941E-02 ( -0.072eV) occ=1.000 -0.2651892E-02 ( -0.072eV) occ=1.000 -0.1510485E+00 ( -4.110eV) occ=1.000 -0.2350846E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 29 weight= 0.031250 k =< 0.375 -0.375 0.125> . =< 0.353 -0.353 0.118> orbital energies: 0.4344556E+00 ( 11.822eV) occ=1.000 0.3510531E+00 ( 9.553eV) occ=1.000 0.3510497E+00 ( 9.553eV) occ=1.000 0.3461363E+00 ( 9.419eV) occ=1.000 0.3412120E+00 ( 9.285eV) occ=1.000 0.2704919E+00 ( 7.361eV) occ=1.000 0.2704865E+00 ( 7.360eV) occ=1.000 0.2161517E+00 ( 5.882eV) occ=1.000 0.2160792E+00 ( 5.880eV) occ=1.000 0.1390722E+00 ( 3.784eV) occ=1.000 0.1390670E+00 ( 3.784eV) occ=1.000 0.7369226E-01 ( 2.005eV) occ=1.000 -0.4131079E-01 ( -1.124eV) occ=1.000 -0.1114739E+00 ( -3.033eV) occ=1.000 -0.1114757E+00 ( -3.033eV) occ=1.000 -0.1929420E+00 ( -5.250eV) occ=1.000 Brillouin zone point: 30 weight= 0.031250 k =< -0.125 0.375 -0.125> . =< -0.118 0.353 -0.118> orbital energies: 0.4285325E+00 ( 11.661eV) occ=1.000 0.3957646E+00 ( 10.769eV) occ=1.000 0.3219116E+00 ( 8.760eV) occ=1.000 0.3152498E+00 ( 8.578eV) occ=1.000 0.3096610E+00 ( 8.426eV) occ=1.000 0.2661287E+00 ( 7.242eV) occ=1.000 0.2661276E+00 ( 7.242eV) occ=1.000 0.2263603E+00 ( 6.160eV) occ=1.000 0.1901355E+00 ( 5.174eV) occ=1.000 0.1901341E+00 ( 5.174eV) occ=1.000 0.9117485E-01 ( 2.481eV) occ=1.000 0.9117434E-01 ( 2.481eV) occ=1.000 -0.2650234E-02 ( -0.072eV) occ=1.000 -0.2650898E-02 ( -0.072eV) occ=1.000 -0.1510473E+00 ( -4.110eV) occ=1.000 -0.2350851E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 31 weight= 0.031250 k =< 0.125 0.375 -0.125> . =< 0.118 0.353 -0.118> orbital energies: 0.4285343E+00 ( 11.661eV) occ=1.000 0.3957665E+00 ( 10.769eV) occ=1.000 0.3219161E+00 ( 8.760eV) occ=1.000 0.3152480E+00 ( 8.578eV) occ=1.000 0.3096597E+00 ( 8.426eV) occ=1.000 0.2661256E+00 ( 7.242eV) occ=1.000 0.2661248E+00 ( 7.242eV) occ=1.000 0.2263580E+00 ( 6.160eV) occ=1.000 0.1901381E+00 ( 5.174eV) occ=1.000 0.1901349E+00 ( 5.174eV) occ=1.000 0.9117602E-01 ( 2.481eV) occ=1.000 0.9117374E-01 ( 2.481eV) occ=1.000 -0.2647067E-02 ( -0.072eV) occ=1.000 -0.2653105E-02 ( -0.072eV) occ=1.000 -0.1510483E+00 ( -4.110eV) occ=1.000 -0.2350848E+00 ( -6.397eV) occ=1.000 Brillouin zone point: 32 weight= 0.031250 k =< 0.375 0.375 -0.125> . =< 0.353 0.353 -0.118> orbital energies: 0.4344557E+00 ( 11.822eV) occ=1.000 0.3510524E+00 ( 9.553eV) occ=1.000 0.3510511E+00 ( 9.553eV) occ=1.000 0.3461326E+00 ( 9.419eV) occ=1.000 0.3412147E+00 ( 9.285eV) occ=1.000 0.2704920E+00 ( 7.361eV) occ=1.000 0.2704902E+00 ( 7.360eV) occ=1.000 0.2161502E+00 ( 5.882eV) occ=1.000 0.2160773E+00 ( 5.880eV) occ=1.000 0.1390699E+00 ( 3.784eV) occ=1.000 0.1390681E+00 ( 3.784eV) occ=1.000 0.7369162E-01 ( 2.005eV) occ=1.000 -0.4130516E-01 ( -1.124eV) occ=1.000 -0.1114769E+00 ( -3.033eV) occ=1.000 -0.1114774E+00 ( -3.033eV) occ=1.000 -0.1929410E+00 ( -5.250eV) occ=1.000 Total BAND energy : -0.4562332177E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33840 3.33842 -3.33845 ) - fixed 2 C ( -0.00001 -0.00002 3.33842 ) - fixed 3 C ( -0.00001 3.33841 -0.00002 ) - fixed 4 C ( 3.33840 -0.00001 -0.00001 ) - fixed 5 C ( -1.66919 -1.66919 -1.66919 ) - fixed 6 C ( 1.66920 1.66921 -1.66922 ) - fixed 7 C ( 1.66920 -1.66922 1.66921 ) - fixed 8 C ( -1.66921 1.66920 1.66920 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.28921 -0.00002 -0.00001 ) ( -0.00002 -3.28920 -0.00003 ) ( -0.00001 -0.00003 -3.28919 ) =================================================== |S| = 0.56971E+01 pressure = -.329E+01 au = -.968E+03 Mbar = -.968E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19027 -0.00001 0.00000 ) ( -0.00001 -0.19027 -0.00001 ) ( 0.00000 -0.00001 -0.19027 ) =================================================== |S| = 0.32956E+00 pressure = -.190E+00 au = -.560E+02 Mbar = -.560E+04 GPa = -.552E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11863 0.00002 0.00002 ) ( 0.00002 0.11864 0.00004 ) ( 0.00002 0.00004 0.11865 ) =================================================== |S| = 0.20549E+00 pressure = 0.119E+00 au = 0.349E+02 Mbar = 0.349E+04 GPa = 0.344E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11626 0.00000 0.00000 ) ( 0.00000 0.11626 0.00000 ) ( 0.00000 0.00000 0.11625 ) =================================================== |S| = 0.20136E+00 pressure = 0.116E+00 au = 0.342E+02 Mbar = 0.342E+04 GPa = 0.338E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66669 0.00000 0.00000 ) ( 0.00000 0.66669 0.00000 ) ( 0.00000 0.00000 0.66668 ) =================================================== |S| = 0.11547E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66669 0.00000 0.00000 ) ( 0.00000 0.66669 0.00000 ) ( 0.00000 0.00000 0.66668 ) =================================================== |S| = 0.11547E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57782 -0.00001 -0.00001 ) ( -0.00001 2.57781 -0.00002 ) ( -0.00001 -0.00002 2.57779 ) =================================================== |S| = 0.44649E+01 pressure = 0.258E+01 au = 0.758E+03 Mbar = 0.758E+05 GPa = 0.748E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00009 -0.00001 0.00000 ) ( -0.00001 -0.00009 -0.00001 ) ( 0.00000 -0.00001 -0.00008 ) =================================================== |S| = 0.15266E-03 pressure = -.874E-04 au = -.257E-01 Mbar = -.257E+01 GPa = -.254E+05 atm dE/da = -0.00009 dE/db = -0.00009 dE/dc = -0.00008 dE/dalpha = 0.00000 dE/dbeta = 0.00003 dE/dgamma = 0.00011 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.34244E-05 pressure = 0.196E-05 au = 0.577E-03 Mbar = 0.577E-01 GPa = 0.569E+03 atm Writing Crystallographic Information File:./perm/diamond444.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.117627E+02 main loop : 0.518530E+02 epilogue : 0.187744E+01 total : 0.654931E+02 cputime/step: 0.199435E+01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.285863E+00 0.109947E-01 dot products : 0.119259E+02 0.458689E+00 geodesic : 0.650340E+01 0.250131E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.287072E+00 0.110412E-01 local pseudopotentials : 0.515866E-02 0.198410E-03 non-local pseudopotentials : 0.612254E+01 0.235482E+00 hartree potentials : 0.604010E-02 0.232311E-03 ion-ion interaction : 0.144646E+00 0.556331E-02 structure factors : 0.652166E-01 0.250833E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.404714E+01 0.155659E+00 queue fft : 0.251781E+02 0.968390E+00 queue fft (serial) : 0.122924E+02 0.472785E+00 queue fft (message passing): 0.123871E+02 0.476429E+00 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:48:59 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.62332177 1.6D-04 0.00009 0.00003 0.00045 0.00153 723.4 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.62332177 1.6D-04 0.00009 0.00003 0.00045 0.00153 723.4 ok ok 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 C 6.0000 1.76659554 1.76659219 1.76659891 2 C 6.0000 -0.00000522 -0.00001060 1.76661473 3 C 6.0000 -0.00000601 1.76660880 -0.00001060 4 C 6.0000 1.76660677 -0.00000601 -0.00000522 5 C 6.0000 2.64989331 2.64988828 2.64989836 6 C 6.0000 0.88329255 0.88328549 2.64991418 7 C 6.0000 0.88329176 2.64990489 0.88328885 8 C 6.0000 2.64990454 0.88329008 0.88329423 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.533 0.000 0.000 > a2=< 0.000 3.533 0.000 > a3=< 0.000 0.000 3.533 > a= 3.533 b= 3.533 c= 3.533 alpha= 90.001 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.89112 | 1.52992 6 C | 1 C | 2.89116 | 1.52993 6 C | 2 C | 2.89112 | 1.52992 7 C | 1 C | 2.89116 | 1.52994 7 C | 3 C | 2.89112 | 1.52992 8 C | 1 C | 2.89115 | 1.52993 8 C | 4 C | 2.89112 | 1.52992 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.47 5 C | 1 C | 7 C | 109.47 5 C | 1 C | 8 C | 109.47 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.47 7 C | 1 C | 8 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Task times cpu: 286.6s wall: 305.3s NWChem Input Module ------------------- Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization 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) = 40 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 STRESS !!!!!!!!!!!!!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 22.2899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 22.2899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 22.2901 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 22.2899 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 22.2899 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 22.2901 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2899 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2899 9 10 11 12 13 14 15 16 9 22.2901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 22.2899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 22.2899 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 22.2901 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 22.2899 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 22.2899 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2901 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2899 17 18 19 20 21 22 23 24 17 22.2899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 22.2901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 22.2899 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 22.2899 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22.2901 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 22.2899 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2899 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.2901 25 26 27 28 29 30 31 32 25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 33 33 0.5000 -------- 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 C 6.0000 1.76659554 1.76659219 1.76659891 2 C 6.0000 -0.00000522 -0.00001060 1.76661473 3 C 6.0000 -0.00000601 1.76660880 -0.00001060 4 C 6.0000 1.76660677 -0.00000601 -0.00000522 5 C 6.0000 2.64989331 2.64988828 2.64989836 6 C 6.0000 0.88329255 0.88328549 2.64991418 7 C 6.0000 0.88329176 2.64990489 0.88328885 8 C 6.0000 2.64990454 0.88329008 0.88329423 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.533 0.000 0.000 > a2=< 0.000 3.533 0.000 > a3=< 0.000 0.000 3.533 > a= 3.533 b= 3.533 c= 3.533 alpha= 90.001 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:49:02 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 32 not equal 63 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp input psi filename:./perm/diamond-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.336745E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.356420E-05 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.848620E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.222556E-04 ( 0.160000E+02) - error(after)= 0.888178E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.767757E-04 ( 0.159999E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.197280E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.252536E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.308861E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.544022E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.503163E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.432683E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.765538E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.619248E-04 ( 0.159999E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.403359E-04 ( 0.160000E+02) - error(after)= 0.532907E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.378553E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 16 - error(before)= 0.105878E-03 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.587302E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 18 - error(before)= 0.603076E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 19 - error(before)= 0.578362E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.886020E-04 ( 0.159999E+02) - error(after)= 0.888178E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 21 - error(before)= 0.519291E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.524123E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.532495E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 24 - error(before)= 0.535798E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 25 - error(before)= 0.647558E-04 ( 0.159999E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.524108E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.379443E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 28 - error(before)= 0.506074E-04 ( 0.159999E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.930942E-04 ( 0.159999E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 30 - error(before)= 0.334604E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 31 - error(before)= 0.396349E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.320994E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 33 - error(before)= 0.443730E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 34 - error(before)= 0.603911E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 35 - error(before)= 0.492192E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 36 - error(before)= 0.403363E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 37 - error(before)= 0.443733E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 38 - error(before)= 0.488809E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 39 - error(before)= 0.359099E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 40 - error(before)= 0.308861E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 41 - error(before)= 0.544022E-04 ( 0.159999E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 42 - error(before)= 0.603915E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 43 - error(before)= 0.359099E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 44 - error(before)= 0.196194E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 45 - error(before)= 0.132250E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 46 - error(before)= 0.755275E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 47 - error(before)= 0.492191E-04 ( 0.160000E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 48 - error(before)= 0.308861E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 49 - error(before)= 0.132251E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 50 - error(before)= 0.356447E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 51 - error(before)= 0.848638E-05 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 52 - error(before)= 0.140516E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 53 - error(before)= 0.352106E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 54 - error(before)= 0.500079E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 55 - error(before)= 0.686824E-04 ( 0.159999E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 56 - error(before)= 0.140518E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 57 - error(before)= 0.225630E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 58 - error(before)= 0.328887E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 59 - error(before)= 0.539637E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 60 - error(before)= 0.500082E-04 ( 0.159999E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 61 - error(before)= 0.352109E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 62 - error(before)= 0.328889E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 63 - error(before)= 0.412446E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.677 0.000 0.000 > a2=< 0.000 6.677 0.000 > a3=< 0.000 0.000 6.677 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.677 b= 6.677 c= 6.677 alpha= 90.001 beta= 90.000 gamma= 90.000 volume : 297.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.376 0.376 0.376> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.188 0.376 0.376> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.376 0.376> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.188 0.376 0.376> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.376 0.376 0.376> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.376 0.188 0.376> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.188 0.188 0.376> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.188 0.376> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.188 0.188 0.376> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.376 0.188 0.376> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.376 0.000 0.376> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.188 0.000 0.376> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.376> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.188 0.000 0.376> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.376 0.000 -0.376> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.376 -0.188 0.376> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.188 -0.188 0.376> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.188 0.376> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.188 0.188 -0.376> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.376 0.188 -0.376> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.376 -0.376 0.376> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.188 -0.376 0.376> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.376 -0.376> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.188 0.376 -0.376> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.376 0.376 -0.376> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.376 0.376 0.188> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.188 0.376 0.188> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.376 0.188> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.188 0.376 0.188> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.376 0.376 0.188> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.376 0.188 0.188> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.188 0.188 0.188> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.188 0.188> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.188 0.188 0.188> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.376 -0.188 -0.188> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.376 0.000 0.188> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.188 0.000 0.188> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.188> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.188 0.000 -0.188> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.376 0.000 -0.188> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.376 -0.188 0.188> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.188 -0.188 0.188> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.188 -0.188> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.188 0.188 -0.188> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.376 0.188 -0.188> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.376 -0.376 0.188> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.188 0.376 -0.188> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.376 -0.188> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.188 0.376 -0.188> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.376 0.376 -0.188> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.376 0.376 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.188 0.376 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.376 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.188 0.376 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.376 -0.376 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.376 0.188 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.188 0.188 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.188 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.188 -0.188 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.376 -0.188 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.376 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.188 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 15 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 16 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 17 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 18 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 19 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 20 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 21 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 22 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 23 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 24 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 25 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 26 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 27 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 28 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 29 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 30 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 31 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 32 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 33 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 34 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 35 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 36 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 37 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 38 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 39 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 40 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 41 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 42 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 43 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 44 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 45 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 46 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 47 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 48 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 49 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 50 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 51 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 52 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 53 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 54 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 55 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 56 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 57 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 58 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 59 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 60 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 61 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 62 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 63 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:49:15 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4544113613E+02 -0.70045E-01 0.11986E-02 - 10 steepest descent iterations performed 20 -0.4561848498E+02 -0.22167E-02 0.19459E-03 30 -0.4562319454E+02 -0.69536E-04 0.88546E-05 40 -0.4562336403E+02 -0.30409E-05 0.10939E-06 50 -0.4562337257E+02 -0.16154E-06 0.26035E-08 60 -0.4562337278E+02 -0.93932E-07 0.53604E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:57:26 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562337278E+02 ( -0.57029E+01/ion) total orbital energy: 0.5463756495E+01 ( 0.34148E+00/electron) hartree energy : 0.3811516584E+01 ( 0.23822E+00/electron) exc-corr energy : -0.1434609405E+02 ( -0.89663E+00/electron) ion-ion energy : -0.5163463689E+02 ( -0.64543E+01/ion) K.S. kinetic energy : 0.3294275813E+02 ( 0.20589E+01/electron) K.S. V_l energy : -0.1600509158E+02 ( -0.10003E+01/electron) K.S. V_nl energy : -0.3918249873E+00 ( -0.24489E-01/electron) K.S. V_Hart energy : 0.7623033168E+01 ( 0.47644E+00/electron) K.S. V_xc energy : -0.1870511824E+02 ( -0.11691E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8341439271E+00 Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.376 0.376 0.376> orbital energies: 0.4050498E+00 ( 11.022eV) occ=1.000 0.4050474E+00 ( 11.022eV) occ=1.000 0.3803263E+00 ( 10.349eV) occ=1.000 0.3803248E+00 ( 10.349eV) occ=1.000 0.3803223E+00 ( 10.349eV) occ=1.000 0.3656203E+00 ( 9.949eV) occ=1.000 0.3656190E+00 ( 9.949eV) occ=1.000 0.3656181E+00 ( 9.949eV) occ=1.000 0.8023856E-01 ( 2.183eV) occ=1.000 0.2657397E-01 ( 0.723eV) occ=1.000 0.2657375E-01 ( 0.723eV) occ=1.000 0.2657370E-01 ( 0.723eV) occ=1.000 -0.7841977E-01 ( -2.134eV) occ=1.000 -0.7842254E-01 ( -2.134eV) occ=1.000 -0.7842266E-01 ( -2.134eV) occ=1.000 -0.1338394E+00 ( -3.642eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.188 0.376 0.376> orbital energies: 0.4229831E+00 ( 11.510eV) occ=1.000 0.3666698E+00 ( 9.978eV) occ=1.000 0.3666692E+00 ( 9.978eV) occ=1.000 0.3597228E+00 ( 9.789eV) occ=1.000 0.3583502E+00 ( 9.751eV) occ=1.000 0.3056727E+00 ( 8.318eV) occ=1.000 0.3056723E+00 ( 8.318eV) occ=1.000 0.2672537E+00 ( 7.272eV) occ=1.000 0.1630412E+00 ( 4.437eV) occ=1.000 0.1022393E+00 ( 2.782eV) occ=1.000 0.1022388E+00 ( 2.782eV) occ=1.000 0.5101332E-01 ( 1.388eV) occ=1.000 -0.5420422E-01 ( -1.475eV) occ=1.000 -0.1080174E+00 ( -2.939eV) occ=1.000 -0.1080176E+00 ( -2.939eV) occ=1.000 -0.1720683E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.376 0.376> orbital energies: 0.4290398E+00 ( 11.675eV) occ=1.000 0.3621147E+00 ( 9.854eV) occ=1.000 0.3621138E+00 ( 9.854eV) occ=1.000 0.3518348E+00 ( 9.574eV) occ=1.000 0.2799502E+00 ( 7.618eV) occ=1.000 0.2461362E+00 ( 6.698eV) occ=1.000 0.2241845E+00 ( 6.100eV) occ=1.000 0.2241841E+00 ( 6.100eV) occ=1.000 0.1836474E+00 ( 4.997eV) occ=1.000 0.1836474E+00 ( 4.997eV) occ=1.000 0.1731384E+00 ( 4.711eV) occ=1.000 0.1293376E+00 ( 3.519eV) occ=1.000 -0.5945967E-01 ( -1.618eV) occ=1.000 -0.1198596E+00 ( -3.262eV) occ=1.000 -0.1198600E+00 ( -3.262eV) occ=1.000 -0.1851951E+00 ( -5.039eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.188 0.376 0.376> orbital energies: 0.4229862E+00 ( 11.510eV) occ=1.000 0.3666687E+00 ( 9.978eV) occ=1.000 0.3666686E+00 ( 9.978eV) occ=1.000 0.3597206E+00 ( 9.789eV) occ=1.000 0.3583555E+00 ( 9.751eV) occ=1.000 0.3056749E+00 ( 8.318eV) occ=1.000 0.3056748E+00 ( 8.318eV) occ=1.000 0.2672499E+00 ( 7.272eV) occ=1.000 0.1630363E+00 ( 4.436eV) occ=1.000 0.1022376E+00 ( 2.782eV) occ=1.000 0.1022374E+00 ( 2.782eV) occ=1.000 0.5101418E-01 ( 1.388eV) occ=1.000 -0.5420020E-01 ( -1.475eV) occ=1.000 -0.1080169E+00 ( -2.939eV) occ=1.000 -0.1080175E+00 ( -2.939eV) occ=1.000 -0.1720699E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.376 0.376 0.376> orbital energies: 0.4050536E+00 ( 11.022eV) occ=1.000 0.4050519E+00 ( 11.022eV) occ=1.000 0.3803269E+00 ( 10.349eV) occ=1.000 0.3803250E+00 ( 10.349eV) occ=1.000 0.3803185E+00 ( 10.349eV) occ=1.000 0.3656204E+00 ( 9.949eV) occ=1.000 0.3656187E+00 ( 9.949eV) occ=1.000 0.3656155E+00 ( 9.949eV) occ=1.000 0.8023546E-01 ( 2.183eV) occ=1.000 0.2657394E-01 ( 0.723eV) occ=1.000 0.2657318E-01 ( 0.723eV) occ=1.000 0.2657287E-01 ( 0.723eV) occ=1.000 -0.7841406E-01 ( -2.134eV) occ=1.000 -0.7842182E-01 ( -2.134eV) occ=1.000 -0.7842251E-01 ( -2.134eV) occ=1.000 -0.1338428E+00 ( -3.642eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.376 0.188 0.376> orbital energies: 0.4229832E+00 ( 11.510eV) occ=1.000 0.3666704E+00 ( 9.978eV) occ=1.000 0.3666695E+00 ( 9.978eV) occ=1.000 0.3597250E+00 ( 9.789eV) occ=1.000 0.3583489E+00 ( 9.751eV) occ=1.000 0.3056714E+00 ( 8.318eV) occ=1.000 0.3056702E+00 ( 8.318eV) occ=1.000 0.2672543E+00 ( 7.272eV) occ=1.000 0.1630416E+00 ( 4.437eV) occ=1.000 0.1022395E+00 ( 2.782eV) occ=1.000 0.1022387E+00 ( 2.782eV) occ=1.000 0.5101361E-01 ( 1.388eV) occ=1.000 -0.5420708E-01 ( -1.475eV) occ=1.000 -0.1080154E+00 ( -2.939eV) occ=1.000 -0.1080170E+00 ( -2.939eV) occ=1.000 -0.1720686E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.188 0.188 0.376> orbital energies: 0.4217709E+00 ( 11.477eV) occ=1.000 0.3933609E+00 ( 10.704eV) occ=1.000 0.3386963E+00 ( 9.216eV) occ=1.000 0.3294385E+00 ( 8.965eV) occ=1.000 0.3038201E+00 ( 8.267eV) occ=1.000 0.3038190E+00 ( 8.267eV) occ=1.000 0.2430563E+00 ( 6.614eV) occ=1.000 0.2313283E+00 ( 6.295eV) occ=1.000 0.2313269E+00 ( 6.295eV) occ=1.000 0.1782138E+00 ( 4.849eV) occ=1.000 0.7071524E-01 ( 1.924eV) occ=1.000 0.7071457E-01 ( 1.924eV) occ=1.000 -0.2946366E-01 ( -0.802eV) occ=1.000 -0.2946674E-01 ( -0.802eV) occ=1.000 -0.1454433E+00 ( -3.958eV) occ=1.000 -0.2120030E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.188 0.376> orbital energies: 0.4327515E+00 ( 11.776eV) occ=1.000 0.3459823E+00 ( 9.415eV) occ=1.000 0.3418628E+00 ( 9.303eV) occ=1.000 0.3177617E+00 ( 8.647eV) occ=1.000 0.2867332E+00 ( 7.802eV) occ=1.000 0.2866970E+00 ( 7.801eV) occ=1.000 0.2649679E+00 ( 7.210eV) occ=1.000 0.2433303E+00 ( 6.621eV) occ=1.000 0.1931576E+00 ( 5.256eV) occ=1.000 0.1554338E+00 ( 4.230eV) occ=1.000 0.1294530E+00 ( 3.523eV) occ=1.000 0.8919537E-01 ( 2.427eV) occ=1.000 0.1061972E-01 ( 0.289eV) occ=1.000 -0.3396128E-01 ( -0.924eV) occ=1.000 -0.1583355E+00 ( -4.309eV) occ=1.000 -0.2255119E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.188 0.188 0.376> orbital energies: 0.4217739E+00 ( 11.477eV) occ=1.000 0.3933651E+00 ( 10.704eV) occ=1.000 0.3386993E+00 ( 9.217eV) occ=1.000 0.3294402E+00 ( 8.965eV) occ=1.000 0.3038200E+00 ( 8.267eV) occ=1.000 0.3038167E+00 ( 8.267eV) occ=1.000 0.2430510E+00 ( 6.614eV) occ=1.000 0.2313307E+00 ( 6.295eV) occ=1.000 0.2313260E+00 ( 6.295eV) occ=1.000 0.1782103E+00 ( 4.849eV) occ=1.000 0.7071260E-01 ( 1.924eV) occ=1.000 0.7071225E-01 ( 1.924eV) occ=1.000 -0.2945839E-01 ( -0.802eV) occ=1.000 -0.2946633E-01 ( -0.802eV) occ=1.000 -0.1454426E+00 ( -3.958eV) occ=1.000 -0.2120041E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.376 0.188 0.376> orbital energies: 0.4229862E+00 ( 11.510eV) occ=1.000 0.3666705E+00 ( 9.978eV) occ=1.000 0.3666662E+00 ( 9.978eV) occ=1.000 0.3597266E+00 ( 9.789eV) occ=1.000 0.3583522E+00 ( 9.751eV) occ=1.000 0.3056739E+00 ( 8.318eV) occ=1.000 0.3056683E+00 ( 8.318eV) occ=1.000 0.2672531E+00 ( 7.272eV) occ=1.000 0.1630379E+00 ( 4.437eV) occ=1.000 0.1022408E+00 ( 2.782eV) occ=1.000 0.1022363E+00 ( 2.782eV) occ=1.000 0.5101434E-01 ( 1.388eV) occ=1.000 -0.5420827E-01 ( -1.475eV) occ=1.000 -0.1080118E+00 ( -2.939eV) occ=1.000 -0.1080158E+00 ( -2.939eV) occ=1.000 -0.1720708E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.376 0.000 0.376> orbital energies: 0.4290407E+00 ( 11.675eV) occ=1.000 0.3621151E+00 ( 9.854eV) occ=1.000 0.3621139E+00 ( 9.854eV) occ=1.000 0.3518367E+00 ( 9.574eV) occ=1.000 0.2799485E+00 ( 7.618eV) occ=1.000 0.2461368E+00 ( 6.698eV) occ=1.000 0.2241850E+00 ( 6.100eV) occ=1.000 0.2241843E+00 ( 6.100eV) occ=1.000 0.1836460E+00 ( 4.997eV) occ=1.000 0.1836459E+00 ( 4.997eV) occ=1.000 0.1731372E+00 ( 4.711eV) occ=1.000 0.1293383E+00 ( 3.520eV) occ=1.000 -0.5946125E-01 ( -1.618eV) occ=1.000 -0.1198582E+00 ( -3.262eV) occ=1.000 -0.1198588E+00 ( -3.262eV) occ=1.000 -0.1851957E+00 ( -5.039eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.188 0.000 0.376> orbital energies: 0.4327517E+00 ( 11.776eV) occ=1.000 0.3459809E+00 ( 9.415eV) occ=1.000 0.3418637E+00 ( 9.303eV) occ=1.000 0.3177623E+00 ( 8.647eV) occ=1.000 0.2867351E+00 ( 7.803eV) occ=1.000 0.2866976E+00 ( 7.801eV) occ=1.000 0.2649684E+00 ( 7.210eV) occ=1.000 0.2433289E+00 ( 6.621eV) occ=1.000 0.1931573E+00 ( 5.256eV) occ=1.000 0.1554333E+00 ( 4.230eV) occ=1.000 0.1294510E+00 ( 3.523eV) occ=1.000 0.8919640E-01 ( 2.427eV) occ=1.000 0.1061744E-01 ( 0.289eV) occ=1.000 -0.3395924E-01 ( -0.924eV) occ=1.000 -0.1583349E+00 ( -4.309eV) occ=1.000 -0.2255123E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.376> orbital energies: 0.3912572E+00 ( 10.647eV) occ=1.000 0.3827416E+00 ( 10.415eV) occ=1.000 0.3827380E+00 ( 10.415eV) occ=1.000 0.3206758E+00 ( 8.726eV) occ=1.000 0.3206713E+00 ( 8.726eV) occ=1.000 0.2810300E+00 ( 7.647eV) occ=1.000 0.1997002E+00 ( 5.434eV) occ=1.000 0.1997000E+00 ( 5.434eV) occ=1.000 0.1996983E+00 ( 5.434eV) occ=1.000 0.1996976E+00 ( 5.434eV) occ=1.000 0.5899069E-01 ( 1.605eV) occ=1.000 0.5899039E-01 ( 1.605eV) occ=1.000 0.5898224E-01 ( 1.605eV) occ=1.000 0.5898189E-01 ( 1.605eV) occ=1.000 -0.1714247E+00 ( -4.665eV) occ=1.000 -0.2390932E+00 ( -6.506eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.188 0.000 0.376> orbital energies: 0.4327518E+00 ( 11.776eV) occ=1.000 0.3459790E+00 ( 9.415eV) occ=1.000 0.3418644E+00 ( 9.303eV) occ=1.000 0.3177627E+00 ( 8.647eV) occ=1.000 0.2867379E+00 ( 7.803eV) occ=1.000 0.2866988E+00 ( 7.802eV) occ=1.000 0.2649681E+00 ( 7.210eV) occ=1.000 0.2433274E+00 ( 6.621eV) occ=1.000 0.1931577E+00 ( 5.256eV) occ=1.000 0.1554330E+00 ( 4.230eV) occ=1.000 0.1294484E+00 ( 3.522eV) occ=1.000 0.8919833E-01 ( 2.427eV) occ=1.000 0.1061326E-01 ( 0.289eV) occ=1.000 -0.3395630E-01 ( -0.924eV) occ=1.000 -0.1583339E+00 ( -4.309eV) occ=1.000 -0.2255130E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.376 0.000 -0.376> orbital energies: 0.4290418E+00 ( 11.675eV) occ=1.000 0.3621139E+00 ( 9.854eV) occ=1.000 0.3621126E+00 ( 9.854eV) occ=1.000 0.3518394E+00 ( 9.574eV) occ=1.000 0.2799466E+00 ( 7.618eV) occ=1.000 0.2461374E+00 ( 6.698eV) occ=1.000 0.2241862E+00 ( 6.100eV) occ=1.000 0.2241856E+00 ( 6.100eV) occ=1.000 0.1836447E+00 ( 4.997eV) occ=1.000 0.1836446E+00 ( 4.997eV) occ=1.000 0.1731365E+00 ( 4.711eV) occ=1.000 0.1293396E+00 ( 3.520eV) occ=1.000 -0.5946453E-01 ( -1.618eV) occ=1.000 -0.1198560E+00 ( -3.261eV) occ=1.000 -0.1198566E+00 ( -3.261eV) occ=1.000 -0.1851971E+00 ( -5.040eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.376 -0.188 0.376> orbital energies: 0.4229879E+00 ( 11.510eV) occ=1.000 0.3666695E+00 ( 9.978eV) occ=1.000 0.3666678E+00 ( 9.978eV) occ=1.000 0.3597219E+00 ( 9.789eV) occ=1.000 0.3583565E+00 ( 9.751eV) occ=1.000 0.3056754E+00 ( 8.318eV) occ=1.000 0.3056735E+00 ( 8.318eV) occ=1.000 0.2672490E+00 ( 7.272eV) occ=1.000 0.1630347E+00 ( 4.436eV) occ=1.000 0.1022376E+00 ( 2.782eV) occ=1.000 0.1022360E+00 ( 2.782eV) occ=1.000 0.5101440E-01 ( 1.388eV) occ=1.000 -0.5420088E-01 ( -1.475eV) occ=1.000 -0.1080155E+00 ( -2.939eV) occ=1.000 -0.1080159E+00 ( -2.939eV) occ=1.000 -0.1720710E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.188 -0.188 0.376> orbital energies: 0.4217739E+00 ( 11.477eV) occ=1.000 0.3933665E+00 ( 10.704eV) occ=1.000 0.3386983E+00 ( 9.217eV) occ=1.000 0.3294406E+00 ( 8.965eV) occ=1.000 0.3038206E+00 ( 8.267eV) occ=1.000 0.3038182E+00 ( 8.267eV) occ=1.000 0.2430497E+00 ( 6.614eV) occ=1.000 0.2313311E+00 ( 6.295eV) occ=1.000 0.2313256E+00 ( 6.295eV) occ=1.000 0.1782103E+00 ( 4.849eV) occ=1.000 0.7071110E-01 ( 1.924eV) occ=1.000 0.7071106E-01 ( 1.924eV) occ=1.000 -0.2945802E-01 ( -0.802eV) occ=1.000 -0.2946543E-01 ( -0.802eV) occ=1.000 -0.1454415E+00 ( -3.958eV) occ=1.000 -0.2120048E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.188 0.376> orbital energies: 0.4327512E+00 ( 11.776eV) occ=1.000 0.3459783E+00 ( 9.415eV) occ=1.000 0.3418649E+00 ( 9.303eV) occ=1.000 0.3177634E+00 ( 8.647eV) occ=1.000 0.2867384E+00 ( 7.803eV) occ=1.000 0.2866999E+00 ( 7.802eV) occ=1.000 0.2649677E+00 ( 7.210eV) occ=1.000 0.2433262E+00 ( 6.621eV) occ=1.000 0.1931586E+00 ( 5.256eV) occ=1.000 0.1554332E+00 ( 4.230eV) occ=1.000 0.1294467E+00 ( 3.522eV) occ=1.000 0.8920041E-01 ( 2.427eV) occ=1.000 0.1061068E-01 ( 0.289eV) occ=1.000 -0.3395506E-01 ( -0.924eV) occ=1.000 -0.1583333E+00 ( -4.309eV) occ=1.000 -0.2255134E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.188 0.188 -0.376> orbital energies: 0.4217719E+00 ( 11.477eV) occ=1.000 0.3933647E+00 ( 10.704eV) occ=1.000 0.3386935E+00 ( 9.216eV) occ=1.000 0.3294388E+00 ( 8.965eV) occ=1.000 0.3038230E+00 ( 8.268eV) occ=1.000 0.3038227E+00 ( 8.268eV) occ=1.000 0.2430516E+00 ( 6.614eV) occ=1.000 0.2313283E+00 ( 6.295eV) occ=1.000 0.2313262E+00 ( 6.295eV) occ=1.000 0.1782146E+00 ( 4.850eV) occ=1.000 0.7071126E-01 ( 1.924eV) occ=1.000 0.7071099E-01 ( 1.924eV) occ=1.000 -0.2946212E-01 ( -0.802eV) occ=1.000 -0.2946468E-01 ( -0.802eV) occ=1.000 -0.1454399E+00 ( -3.958eV) occ=1.000 -0.2120051E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.376 0.188 -0.376> orbital energies: 0.4229875E+00 ( 11.510eV) occ=1.000 0.3666706E+00 ( 9.978eV) occ=1.000 0.3666654E+00 ( 9.978eV) occ=1.000 0.3597257E+00 ( 9.789eV) occ=1.000 0.3583543E+00 ( 9.751eV) occ=1.000 0.3056754E+00 ( 8.318eV) occ=1.000 0.3056691E+00 ( 8.318eV) occ=1.000 0.2672517E+00 ( 7.272eV) occ=1.000 0.1630361E+00 ( 4.436eV) occ=1.000 0.1022406E+00 ( 2.782eV) occ=1.000 0.1022352E+00 ( 2.782eV) occ=1.000 0.5101433E-01 ( 1.388eV) occ=1.000 -0.5420640E-01 ( -1.475eV) occ=1.000 -0.1080122E+00 ( -2.939eV) occ=1.000 -0.1080151E+00 ( -2.939eV) occ=1.000 -0.1720715E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.376 -0.376 0.376> orbital energies: 0.4050561E+00 ( 11.022eV) occ=1.000 0.4050532E+00 ( 11.022eV) occ=1.000 0.3803249E+00 ( 10.349eV) occ=1.000 0.3803243E+00 ( 10.349eV) occ=1.000 0.3803190E+00 ( 10.349eV) occ=1.000 0.3656215E+00 ( 9.949eV) occ=1.000 0.3656173E+00 ( 9.949eV) occ=1.000 0.3656153E+00 ( 9.949eV) occ=1.000 0.8023425E-01 ( 2.183eV) occ=1.000 0.2657360E-01 ( 0.723eV) occ=1.000 0.2657278E-01 ( 0.723eV) occ=1.000 0.2657236E-01 ( 0.723eV) occ=1.000 -0.7841395E-01 ( -2.134eV) occ=1.000 -0.7841950E-01 ( -2.134eV) occ=1.000 -0.7842151E-01 ( -2.134eV) occ=1.000 -0.1338445E+00 ( -3.642eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.188 -0.376 0.376> orbital energies: 0.4229867E+00 ( 11.510eV) occ=1.000 0.3666688E+00 ( 9.978eV) occ=1.000 0.3666659E+00 ( 9.978eV) occ=1.000 0.3597265E+00 ( 9.789eV) occ=1.000 0.3583542E+00 ( 9.751eV) occ=1.000 0.3056737E+00 ( 8.318eV) occ=1.000 0.3056697E+00 ( 8.318eV) occ=1.000 0.2672535E+00 ( 7.272eV) occ=1.000 0.1630366E+00 ( 4.436eV) occ=1.000 0.1022399E+00 ( 2.782eV) occ=1.000 0.1022367E+00 ( 2.782eV) occ=1.000 0.5101502E-01 ( 1.388eV) occ=1.000 -0.5420920E-01 ( -1.475eV) occ=1.000 -0.1080113E+00 ( -2.939eV) occ=1.000 -0.1080140E+00 ( -2.939eV) occ=1.000 -0.1720721E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.376 -0.376> orbital energies: 0.4290415E+00 ( 11.675eV) occ=1.000 0.3621128E+00 ( 9.854eV) occ=1.000 0.3621118E+00 ( 9.854eV) occ=1.000 0.3518399E+00 ( 9.574eV) occ=1.000 0.2799459E+00 ( 7.618eV) occ=1.000 0.2461384E+00 ( 6.698eV) occ=1.000 0.2241875E+00 ( 6.101eV) occ=1.000 0.2241871E+00 ( 6.100eV) occ=1.000 0.1836439E+00 ( 4.997eV) occ=1.000 0.1836438E+00 ( 4.997eV) occ=1.000 0.1731365E+00 ( 4.711eV) occ=1.000 0.1293414E+00 ( 3.520eV) occ=1.000 -0.5946653E-01 ( -1.618eV) occ=1.000 -0.1198551E+00 ( -3.261eV) occ=1.000 -0.1198556E+00 ( -3.261eV) occ=1.000 -0.1851980E+00 ( -5.040eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.188 0.376 -0.376> orbital energies: 0.4229865E+00 ( 11.510eV) occ=1.000 0.3666692E+00 ( 9.978eV) occ=1.000 0.3666657E+00 ( 9.978eV) occ=1.000 0.3597267E+00 ( 9.789eV) occ=1.000 0.3583540E+00 ( 9.751eV) occ=1.000 0.3056737E+00 ( 8.318eV) occ=1.000 0.3056692E+00 ( 8.318eV) occ=1.000 0.2672536E+00 ( 7.272eV) occ=1.000 0.1630369E+00 ( 4.436eV) occ=1.000 0.1022403E+00 ( 2.782eV) occ=1.000 0.1022364E+00 ( 2.782eV) occ=1.000 0.5101508E-01 ( 1.388eV) occ=1.000 -0.5420952E-01 ( -1.475eV) occ=1.000 -0.1080118E+00 ( -2.939eV) occ=1.000 -0.1080136E+00 ( -2.939eV) occ=1.000 -0.1720720E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.376 0.376 -0.376> orbital energies: 0.4050563E+00 ( 11.022eV) occ=1.000 0.4050525E+00 ( 11.022eV) occ=1.000 0.3803247E+00 ( 10.349eV) occ=1.000 0.3803234E+00 ( 10.349eV) occ=1.000 0.3803208E+00 ( 10.349eV) occ=1.000 0.3656216E+00 ( 9.949eV) occ=1.000 0.3656190E+00 ( 9.949eV) occ=1.000 0.3656132E+00 ( 9.949eV) occ=1.000 0.8023440E-01 ( 2.183eV) occ=1.000 0.2657393E-01 ( 0.723eV) occ=1.000 0.2657258E-01 ( 0.723eV) occ=1.000 0.2657247E-01 ( 0.723eV) occ=1.000 -0.7841426E-01 ( -2.134eV) occ=1.000 -0.7841925E-01 ( -2.134eV) occ=1.000 -0.7842195E-01 ( -2.134eV) occ=1.000 -0.1338443E+00 ( -3.642eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.376 0.376 0.188> orbital energies: 0.4229851E+00 ( 11.510eV) occ=1.000 0.3666720E+00 ( 9.978eV) occ=1.000 0.3666705E+00 ( 9.978eV) occ=1.000 0.3597267E+00 ( 9.789eV) occ=1.000 0.3583474E+00 ( 9.751eV) occ=1.000 0.3056705E+00 ( 8.318eV) occ=1.000 0.3056688E+00 ( 8.318eV) occ=1.000 0.2672522E+00 ( 7.272eV) occ=1.000 0.1630411E+00 ( 4.437eV) occ=1.000 0.1022391E+00 ( 2.782eV) occ=1.000 0.1022378E+00 ( 2.782eV) occ=1.000 0.5101282E-01 ( 1.388eV) occ=1.000 -0.5420629E-01 ( -1.475eV) occ=1.000 -0.1080153E+00 ( -2.939eV) occ=1.000 -0.1080166E+00 ( -2.939eV) occ=1.000 -0.1720682E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.188 0.376 0.188> orbital energies: 0.4217729E+00 ( 11.477eV) occ=1.000 0.3933595E+00 ( 10.704eV) occ=1.000 0.3386949E+00 ( 9.216eV) occ=1.000 0.3294406E+00 ( 8.965eV) occ=1.000 0.3038209E+00 ( 8.267eV) occ=1.000 0.3038185E+00 ( 8.267eV) occ=1.000 0.2430558E+00 ( 6.614eV) occ=1.000 0.2313269E+00 ( 6.295eV) occ=1.000 0.2313267E+00 ( 6.295eV) occ=1.000 0.1782130E+00 ( 4.849eV) occ=1.000 0.7071533E-01 ( 1.924eV) occ=1.000 0.7071419E-01 ( 1.924eV) occ=1.000 -0.2946367E-01 ( -0.802eV) occ=1.000 -0.2946712E-01 ( -0.802eV) occ=1.000 -0.1454427E+00 ( -3.958eV) occ=1.000 -0.2120027E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.376 0.188> orbital energies: 0.4327522E+00 ( 11.776eV) occ=1.000 0.3459818E+00 ( 9.415eV) occ=1.000 0.3418632E+00 ( 9.303eV) occ=1.000 0.3177616E+00 ( 8.647eV) occ=1.000 0.2867324E+00 ( 7.802eV) occ=1.000 0.2866961E+00 ( 7.801eV) occ=1.000 0.2649672E+00 ( 7.210eV) occ=1.000 0.2433308E+00 ( 6.621eV) occ=1.000 0.1931583E+00 ( 5.256eV) occ=1.000 0.1554339E+00 ( 4.230eV) occ=1.000 0.1294527E+00 ( 3.523eV) occ=1.000 0.8919541E-01 ( 2.427eV) occ=1.000 0.1061935E-01 ( 0.289eV) occ=1.000 -0.3396221E-01 ( -0.924eV) occ=1.000 -0.1583348E+00 ( -4.309eV) occ=1.000 -0.2255117E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.188 0.376 0.188> orbital energies: 0.4217754E+00 ( 11.477eV) occ=1.000 0.3933639E+00 ( 10.704eV) occ=1.000 0.3386975E+00 ( 9.217eV) occ=1.000 0.3294420E+00 ( 8.965eV) occ=1.000 0.3038212E+00 ( 8.267eV) occ=1.000 0.3038167E+00 ( 8.267eV) occ=1.000 0.2430511E+00 ( 6.614eV) occ=1.000 0.2313293E+00 ( 6.295eV) occ=1.000 0.2313254E+00 ( 6.295eV) occ=1.000 0.1782099E+00 ( 4.849eV) occ=1.000 0.7071287E-01 ( 1.924eV) occ=1.000 0.7071188E-01 ( 1.924eV) occ=1.000 -0.2945822E-01 ( -0.802eV) occ=1.000 -0.2946735E-01 ( -0.802eV) occ=1.000 -0.1454418E+00 ( -3.958eV) occ=1.000 -0.2120038E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.376 0.376 0.188> orbital energies: 0.4229877E+00 ( 11.510eV) occ=1.000 0.3666721E+00 ( 9.978eV) occ=1.000 0.3666677E+00 ( 9.978eV) occ=1.000 0.3597285E+00 ( 9.789eV) occ=1.000 0.3583507E+00 ( 9.751eV) occ=1.000 0.3056723E+00 ( 8.318eV) occ=1.000 0.3056666E+00 ( 8.318eV) occ=1.000 0.2672513E+00 ( 7.272eV) occ=1.000 0.1630375E+00 ( 4.437eV) occ=1.000 0.1022402E+00 ( 2.782eV) occ=1.000 0.1022356E+00 ( 2.782eV) occ=1.000 0.5101377E-01 ( 1.388eV) occ=1.000 -0.5420835E-01 ( -1.475eV) occ=1.000 -0.1080115E+00 ( -2.939eV) occ=1.000 -0.1080149E+00 ( -2.939eV) occ=1.000 -0.1720706E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.376 0.188 0.188> orbital energies: 0.4217723E+00 ( 11.477eV) occ=1.000 0.3933585E+00 ( 10.704eV) occ=1.000 0.3386922E+00 ( 9.216eV) occ=1.000 0.3294406E+00 ( 8.965eV) occ=1.000 0.3038221E+00 ( 8.267eV) occ=1.000 0.3038209E+00 ( 8.267eV) occ=1.000 0.2430565E+00 ( 6.614eV) occ=1.000 0.2313266E+00 ( 6.295eV) occ=1.000 0.2313251E+00 ( 6.295eV) occ=1.000 0.1782144E+00 ( 4.850eV) occ=1.000 0.7071512E-01 ( 1.924eV) occ=1.000 0.7071465E-01 ( 1.924eV) occ=1.000 -0.2946613E-01 ( -0.802eV) occ=1.000 -0.2946650E-01 ( -0.802eV) occ=1.000 -0.1454416E+00 ( -3.958eV) occ=1.000 -0.2120028E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.188 0.188 0.188> orbital energies: 0.4538320E+00 ( 12.349eV) occ=1.000 0.4538301E+00 ( 12.349eV) occ=1.000 0.3229172E+00 ( 8.787eV) occ=1.000 0.3028779E+00 ( 8.242eV) occ=1.000 0.3028763E+00 ( 8.242eV) occ=1.000 0.3028736E+00 ( 8.242eV) occ=1.000 0.2235672E+00 ( 6.084eV) occ=1.000 0.2235664E+00 ( 6.084eV) occ=1.000 0.2235653E+00 ( 6.084eV) occ=1.000 0.1259509E+00 ( 3.427eV) occ=1.000 0.1259507E+00 ( 3.427eV) occ=1.000 0.1259507E+00 ( 3.427eV) occ=1.000 -0.5653563E-01 ( -1.538eV) occ=1.000 -0.5653724E-01 ( -1.538eV) occ=1.000 -0.5653827E-01 ( -1.538eV) occ=1.000 -0.2528387E+00 ( -6.880eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.188 0.188> orbital energies: 0.4854838E+00 ( 13.211eV) occ=1.000 0.4164737E+00 ( 11.333eV) occ=1.000 0.3953156E+00 ( 10.757eV) occ=1.000 0.2904755E+00 ( 7.904eV) occ=1.000 0.2681069E+00 ( 7.296eV) occ=1.000 0.2681059E+00 ( 7.296eV) occ=1.000 0.2502191E+00 ( 6.809eV) occ=1.000 0.2502178E+00 ( 6.809eV) occ=1.000 0.1753804E+00 ( 4.772eV) occ=1.000 0.1533684E+00 ( 4.173eV) occ=1.000 0.1533667E+00 ( 4.173eV) occ=1.000 0.5679478E-01 ( 1.545eV) occ=1.000 0.3525841E-01 ( 0.959eV) occ=1.000 -0.6765215E-01 ( -1.841eV) occ=1.000 -0.6765342E-01 ( -1.841eV) occ=1.000 -0.2665746E+00 ( -7.254eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.188 0.188 0.188> orbital energies: 0.4538347E+00 ( 12.350eV) occ=1.000 0.4538329E+00 ( 12.350eV) occ=1.000 0.3229122E+00 ( 8.787eV) occ=1.000 0.3028818E+00 ( 8.242eV) occ=1.000 0.3028798E+00 ( 8.242eV) occ=1.000 0.3028726E+00 ( 8.242eV) occ=1.000 0.2235688E+00 ( 6.084eV) occ=1.000 0.2235673E+00 ( 6.084eV) occ=1.000 0.2235662E+00 ( 6.084eV) occ=1.000 0.1259476E+00 ( 3.427eV) occ=1.000 0.1259462E+00 ( 3.427eV) occ=1.000 0.1259461E+00 ( 3.427eV) occ=1.000 -0.5653231E-01 ( -1.538eV) occ=1.000 -0.5653605E-01 ( -1.538eV) occ=1.000 -0.5653743E-01 ( -1.538eV) occ=1.000 -0.2528394E+00 ( -6.880eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.376 -0.188 -0.188> orbital energies: 0.4217731E+00 ( 11.477eV) occ=1.000 0.3933612E+00 ( 10.704eV) occ=1.000 0.3386902E+00 ( 9.216eV) occ=1.000 0.3294406E+00 ( 8.965eV) occ=1.000 0.3038245E+00 ( 8.268eV) occ=1.000 0.3038232E+00 ( 8.268eV) occ=1.000 0.2430530E+00 ( 6.614eV) occ=1.000 0.2313259E+00 ( 6.295eV) occ=1.000 0.2313251E+00 ( 6.295eV) occ=1.000 0.1782153E+00 ( 4.850eV) occ=1.000 0.7071258E-01 ( 1.924eV) occ=1.000 0.7071192E-01 ( 1.924eV) occ=1.000 -0.2946446E-01 ( -0.802eV) occ=1.000 -0.2946564E-01 ( -0.802eV) occ=1.000 -0.1454393E+00 ( -3.958eV) occ=1.000 -0.2120043E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.376 0.000 0.188> orbital energies: 0.4327525E+00 ( 11.776eV) occ=1.000 0.3459801E+00 ( 9.415eV) occ=1.000 0.3418643E+00 ( 9.303eV) occ=1.000 0.3177622E+00 ( 8.647eV) occ=1.000 0.2867340E+00 ( 7.802eV) occ=1.000 0.2866962E+00 ( 7.801eV) occ=1.000 0.2649674E+00 ( 7.210eV) occ=1.000 0.2433296E+00 ( 6.621eV) occ=1.000 0.1931582E+00 ( 5.256eV) occ=1.000 0.1554335E+00 ( 4.230eV) occ=1.000 0.1294505E+00 ( 3.523eV) occ=1.000 0.8919646E-01 ( 2.427eV) occ=1.000 0.1061691E-01 ( 0.289eV) occ=1.000 -0.3396049E-01 ( -0.924eV) occ=1.000 -0.1583340E+00 ( -4.309eV) occ=1.000 -0.2255119E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.188 0.000 0.188> orbital energies: 0.4854841E+00 ( 13.211eV) occ=1.000 0.4164721E+00 ( 11.333eV) occ=1.000 0.3953160E+00 ( 10.757eV) occ=1.000 0.2904781E+00 ( 7.904eV) occ=1.000 0.2681077E+00 ( 7.296eV) occ=1.000 0.2681064E+00 ( 7.296eV) occ=1.000 0.2502193E+00 ( 6.809eV) occ=1.000 0.2502175E+00 ( 6.809eV) occ=1.000 0.1753798E+00 ( 4.772eV) occ=1.000 0.1533674E+00 ( 4.173eV) occ=1.000 0.1533651E+00 ( 4.173eV) occ=1.000 0.5679567E-01 ( 1.546eV) occ=1.000 0.3525570E-01 ( 0.959eV) occ=1.000 -0.6765090E-01 ( -1.841eV) occ=1.000 -0.6765260E-01 ( -1.841eV) occ=1.000 -0.2665747E+00 ( -7.254eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.188> orbital energies: 0.4718737E+00 ( 12.840eV) occ=1.000 0.4574102E+00 ( 12.447eV) occ=1.000 0.4574080E+00 ( 12.447eV) occ=1.000 0.2812317E+00 ( 7.653eV) occ=1.000 0.2812267E+00 ( 7.653eV) occ=1.000 0.2416082E+00 ( 6.575eV) occ=1.000 0.2416071E+00 ( 6.575eV) occ=1.000 0.2416033E+00 ( 6.574eV) occ=1.000 0.2416010E+00 ( 6.574eV) occ=1.000 0.1565051E+00 ( 4.259eV) occ=1.000 0.4090802E-01 ( 1.113eV) occ=1.000 0.4090672E-01 ( 1.113eV) occ=1.000 0.4090197E-01 ( 1.113eV) occ=1.000 0.4090190E-01 ( 1.113eV) occ=1.000 -0.7960051E-01 ( -2.166eV) occ=1.000 -0.2803724E+00 ( -7.629eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.188 0.000 -0.188> orbital energies: 0.4854844E+00 ( 13.211eV) occ=1.000 0.4164702E+00 ( 11.333eV) occ=1.000 0.3953158E+00 ( 10.757eV) occ=1.000 0.2904822E+00 ( 7.904eV) occ=1.000 0.2681089E+00 ( 7.296eV) occ=1.000 0.2681076E+00 ( 7.296eV) occ=1.000 0.2502197E+00 ( 6.809eV) occ=1.000 0.2502180E+00 ( 6.809eV) occ=1.000 0.1753779E+00 ( 4.772eV) occ=1.000 0.1533651E+00 ( 4.173eV) occ=1.000 0.1533627E+00 ( 4.173eV) occ=1.000 0.5679753E-01 ( 1.546eV) occ=1.000 0.3525222E-01 ( 0.959eV) occ=1.000 -0.6764944E-01 ( -1.841eV) occ=1.000 -0.6765113E-01 ( -1.841eV) occ=1.000 -0.2665751E+00 ( -7.254eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.376 0.000 -0.188> orbital energies: 0.4327527E+00 ( 11.776eV) occ=1.000 0.3459783E+00 ( 9.415eV) occ=1.000 0.3418650E+00 ( 9.303eV) occ=1.000 0.3177625E+00 ( 8.647eV) occ=1.000 0.2867368E+00 ( 7.803eV) occ=1.000 0.2866974E+00 ( 7.801eV) occ=1.000 0.2649671E+00 ( 7.210eV) occ=1.000 0.2433280E+00 ( 6.621eV) occ=1.000 0.1931586E+00 ( 5.256eV) occ=1.000 0.1554332E+00 ( 4.230eV) occ=1.000 0.1294479E+00 ( 3.522eV) occ=1.000 0.8919840E-01 ( 2.427eV) occ=1.000 0.1061275E-01 ( 0.289eV) occ=1.000 -0.3395755E-01 ( -0.924eV) occ=1.000 -0.1583329E+00 ( -4.308eV) occ=1.000 -0.2255126E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.376 -0.188 0.188> orbital energies: 0.4217771E+00 ( 11.477eV) occ=1.000 0.3933652E+00 ( 10.704eV) occ=1.000 0.3386981E+00 ( 9.217eV) occ=1.000 0.3294437E+00 ( 8.965eV) occ=1.000 0.3038201E+00 ( 8.267eV) occ=1.000 0.3038168E+00 ( 8.267eV) occ=1.000 0.2430484E+00 ( 6.614eV) occ=1.000 0.2313289E+00 ( 6.295eV) occ=1.000 0.2313264E+00 ( 6.295eV) occ=1.000 0.1782080E+00 ( 4.849eV) occ=1.000 0.7071100E-01 ( 1.924eV) occ=1.000 0.7071066E-01 ( 1.924eV) occ=1.000 -0.2945845E-01 ( -0.802eV) occ=1.000 -0.2946448E-01 ( -0.802eV) occ=1.000 -0.1454412E+00 ( -3.958eV) occ=1.000 -0.2120043E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.188 -0.188 0.188> orbital energies: 0.4538360E+00 ( 12.350eV) occ=1.000 0.4538339E+00 ( 12.350eV) occ=1.000 0.3229100E+00 ( 8.787eV) occ=1.000 0.3028813E+00 ( 8.242eV) occ=1.000 0.3028808E+00 ( 8.242eV) occ=1.000 0.3028748E+00 ( 8.242eV) occ=1.000 0.2235693E+00 ( 6.084eV) occ=1.000 0.2235685E+00 ( 6.084eV) occ=1.000 0.2235675E+00 ( 6.084eV) occ=1.000 0.1259452E+00 ( 3.427eV) occ=1.000 0.1259439E+00 ( 3.427eV) occ=1.000 0.1259438E+00 ( 3.427eV) occ=1.000 -0.5653222E-01 ( -1.538eV) occ=1.000 -0.5653514E-01 ( -1.538eV) occ=1.000 -0.5653573E-01 ( -1.538eV) occ=1.000 -0.2528398E+00 ( -6.880eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.188 -0.188> orbital energies: 0.4854838E+00 ( 13.211eV) occ=1.000 0.4164695E+00 ( 11.333eV) occ=1.000 0.3953160E+00 ( 10.757eV) occ=1.000 0.2904835E+00 ( 7.905eV) occ=1.000 0.2681096E+00 ( 7.296eV) occ=1.000 0.2681086E+00 ( 7.296eV) occ=1.000 0.2502203E+00 ( 6.809eV) occ=1.000 0.2502190E+00 ( 6.809eV) occ=1.000 0.1753769E+00 ( 4.772eV) occ=1.000 0.1533630E+00 ( 4.173eV) occ=1.000 0.1533613E+00 ( 4.173eV) occ=1.000 0.5679966E-01 ( 1.546eV) occ=1.000 0.3525029E-01 ( 0.959eV) occ=1.000 -0.6764910E-01 ( -1.841eV) occ=1.000 -0.6765036E-01 ( -1.841eV) occ=1.000 -0.2665753E+00 ( -7.254eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.188 0.188 -0.188> orbital energies: 0.4538357E+00 ( 12.350eV) occ=1.000 0.4538338E+00 ( 12.350eV) occ=1.000 0.3229102E+00 ( 8.787eV) occ=1.000 0.3028809E+00 ( 8.242eV) occ=1.000 0.3028794E+00 ( 8.242eV) occ=1.000 0.3028765E+00 ( 8.242eV) occ=1.000 0.2235684E+00 ( 6.084eV) occ=1.000 0.2235682E+00 ( 6.084eV) occ=1.000 0.2235680E+00 ( 6.084eV) occ=1.000 0.1259455E+00 ( 3.427eV) occ=1.000 0.1259443E+00 ( 3.427eV) occ=1.000 0.1259442E+00 ( 3.427eV) occ=1.000 -0.5653350E-01 ( -1.538eV) occ=1.000 -0.5653460E-01 ( -1.538eV) occ=1.000 -0.5653538E-01 ( -1.538eV) occ=1.000 -0.2528397E+00 ( -6.880eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.376 0.188 -0.188> orbital energies: 0.4217772E+00 ( 11.477eV) occ=1.000 0.3933650E+00 ( 10.704eV) occ=1.000 0.3386982E+00 ( 9.217eV) occ=1.000 0.3294436E+00 ( 8.965eV) occ=1.000 0.3038188E+00 ( 8.267eV) occ=1.000 0.3038179E+00 ( 8.267eV) occ=1.000 0.2430485E+00 ( 6.614eV) occ=1.000 0.2313300E+00 ( 6.295eV) occ=1.000 0.2313252E+00 ( 6.295eV) occ=1.000 0.1782080E+00 ( 4.849eV) occ=1.000 0.7071142E-01 ( 1.924eV) occ=1.000 0.7071062E-01 ( 1.924eV) occ=1.000 -0.2945932E-01 ( -0.802eV) occ=1.000 -0.2946380E-01 ( -0.802eV) occ=1.000 -0.1454414E+00 ( -3.958eV) occ=1.000 -0.2120042E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.376 -0.376 0.188> orbital energies: 0.4229892E+00 ( 11.510eV) occ=1.000 0.3666717E+00 ( 9.978eV) occ=1.000 0.3666671E+00 ( 9.978eV) occ=1.000 0.3597275E+00 ( 9.789eV) occ=1.000 0.3583530E+00 ( 9.751eV) occ=1.000 0.3056737E+00 ( 8.318eV) occ=1.000 0.3056679E+00 ( 8.318eV) occ=1.000 0.2672498E+00 ( 7.272eV) occ=1.000 0.1630354E+00 ( 4.436eV) occ=1.000 0.1022395E+00 ( 2.782eV) occ=1.000 0.1022347E+00 ( 2.782eV) occ=1.000 0.5101369E-01 ( 1.388eV) occ=1.000 -0.5420617E-01 ( -1.475eV) occ=1.000 -0.1080115E+00 ( -2.939eV) occ=1.000 -0.1080146E+00 ( -2.939eV) occ=1.000 -0.1720714E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.188 0.376 -0.188> orbital energies: 0.4217738E+00 ( 11.477eV) occ=1.000 0.3933636E+00 ( 10.704eV) occ=1.000 0.3386919E+00 ( 9.216eV) occ=1.000 0.3294410E+00 ( 8.965eV) occ=1.000 0.3038235E+00 ( 8.268eV) occ=1.000 0.3038226E+00 ( 8.267eV) occ=1.000 0.2430509E+00 ( 6.614eV) occ=1.000 0.2313280E+00 ( 6.295eV) occ=1.000 0.2313250E+00 ( 6.295eV) occ=1.000 0.1782138E+00 ( 4.849eV) occ=1.000 0.7071097E-01 ( 1.924eV) occ=1.000 0.7071058E-01 ( 1.924eV) occ=1.000 -0.2946282E-01 ( -0.802eV) occ=1.000 -0.2946419E-01 ( -0.802eV) occ=1.000 -0.1454392E+00 ( -3.958eV) occ=1.000 -0.2120049E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.376 -0.188> orbital energies: 0.4327519E+00 ( 11.776eV) occ=1.000 0.3459777E+00 ( 9.415eV) occ=1.000 0.3418653E+00 ( 9.303eV) occ=1.000 0.3177633E+00 ( 8.647eV) occ=1.000 0.2867376E+00 ( 7.803eV) occ=1.000 0.2866989E+00 ( 7.802eV) occ=1.000 0.2649670E+00 ( 7.210eV) occ=1.000 0.2433267E+00 ( 6.621eV) occ=1.000 0.1931593E+00 ( 5.256eV) occ=1.000 0.1554333E+00 ( 4.230eV) occ=1.000 0.1294464E+00 ( 3.522eV) occ=1.000 0.8920046E-01 ( 2.427eV) occ=1.000 0.1061028E-01 ( 0.289eV) occ=1.000 -0.3395599E-01 ( -0.924eV) occ=1.000 -0.1583326E+00 ( -4.308eV) occ=1.000 -0.2255131E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.188 0.376 -0.188> orbital energies: 0.4217754E+00 ( 11.477eV) occ=1.000 0.3933649E+00 ( 10.704eV) occ=1.000 0.3386966E+00 ( 9.216eV) occ=1.000 0.3294423E+00 ( 8.965eV) occ=1.000 0.3038205E+00 ( 8.267eV) occ=1.000 0.3038193E+00 ( 8.267eV) occ=1.000 0.2430495E+00 ( 6.614eV) occ=1.000 0.2313308E+00 ( 6.295eV) occ=1.000 0.2313238E+00 ( 6.295eV) occ=1.000 0.1782099E+00 ( 4.849eV) occ=1.000 0.7071148E-01 ( 1.924eV) occ=1.000 0.7071095E-01 ( 1.924eV) occ=1.000 -0.2945874E-01 ( -0.802eV) occ=1.000 -0.2946578E-01 ( -0.802eV) occ=1.000 -0.1454408E+00 ( -3.958eV) occ=1.000 -0.2120045E+00 ( -5.769eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.376 0.376 -0.188> orbital energies: 0.4229894E+00 ( 11.510eV) occ=1.000 0.3666709E+00 ( 9.978eV) occ=1.000 0.3666692E+00 ( 9.978eV) occ=1.000 0.3597237E+00 ( 9.789eV) occ=1.000 0.3583547E+00 ( 9.751eV) occ=1.000 0.3056740E+00 ( 8.318eV) occ=1.000 0.3056722E+00 ( 8.318eV) occ=1.000 0.2672470E+00 ( 7.272eV) occ=1.000 0.1630343E+00 ( 4.436eV) occ=1.000 0.1022369E+00 ( 2.782eV) occ=1.000 0.1022354E+00 ( 2.782eV) occ=1.000 0.5101366E-01 ( 1.388eV) occ=1.000 -0.5420043E-01 ( -1.475eV) occ=1.000 -0.1080150E+00 ( -2.939eV) occ=1.000 -0.1080160E+00 ( -2.939eV) occ=1.000 -0.1720705E+00 ( -4.682eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.376 0.376 0.000> orbital energies: 0.4290425E+00 ( 11.675eV) occ=1.000 0.3621163E+00 ( 9.854eV) occ=1.000 0.3621159E+00 ( 9.854eV) occ=1.000 0.3518385E+00 ( 9.574eV) occ=1.000 0.2799470E+00 ( 7.618eV) occ=1.000 0.2461360E+00 ( 6.698eV) occ=1.000 0.2241832E+00 ( 6.100eV) occ=1.000 0.2241830E+00 ( 6.100eV) occ=1.000 0.1836451E+00 ( 4.997eV) occ=1.000 0.1836451E+00 ( 4.997eV) occ=1.000 0.1731356E+00 ( 4.711eV) occ=1.000 0.1293368E+00 ( 3.519eV) occ=1.000 -0.5946038E-01 ( -1.618eV) occ=1.000 -0.1198580E+00 ( -3.262eV) occ=1.000 -0.1198582E+00 ( -3.262eV) occ=1.000 -0.1851953E+00 ( -5.039eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.188 0.376 0.000> orbital energies: 0.4327534E+00 ( 11.776eV) occ=1.000 0.3459793E+00 ( 9.415eV) occ=1.000 0.3418647E+00 ( 9.303eV) occ=1.000 0.3177620E+00 ( 8.647eV) occ=1.000 0.2867363E+00 ( 7.803eV) occ=1.000 0.2866957E+00 ( 7.801eV) occ=1.000 0.2649688E+00 ( 7.210eV) occ=1.000 0.2433292E+00 ( 6.621eV) occ=1.000 0.1931563E+00 ( 5.256eV) occ=1.000 0.1554323E+00 ( 4.230eV) occ=1.000 0.1294504E+00 ( 3.523eV) occ=1.000 0.8919476E-01 ( 2.427eV) occ=1.000 0.1061781E-01 ( 0.289eV) occ=1.000 -0.3395925E-01 ( -0.924eV) occ=1.000 -0.1583342E+00 ( -4.309eV) occ=1.000 -0.2255119E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.376 0.000> orbital energies: 0.3912594E+00 ( 10.647eV) occ=1.000 0.3827404E+00 ( 10.415eV) occ=1.000 0.3827368E+00 ( 10.415eV) occ=1.000 0.3206741E+00 ( 8.726eV) occ=1.000 0.3206699E+00 ( 8.726eV) occ=1.000 0.2810325E+00 ( 7.647eV) occ=1.000 0.1997005E+00 ( 5.434eV) occ=1.000 0.1996997E+00 ( 5.434eV) occ=1.000 0.1996988E+00 ( 5.434eV) occ=1.000 0.1996971E+00 ( 5.434eV) occ=1.000 0.5899066E-01 ( 1.605eV) occ=1.000 0.5898940E-01 ( 1.605eV) occ=1.000 0.5898194E-01 ( 1.605eV) occ=1.000 0.5898069E-01 ( 1.605eV) occ=1.000 -0.1714239E+00 ( -4.665eV) occ=1.000 -0.2390929E+00 ( -6.506eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.188 0.376 0.000> orbital energies: 0.4327534E+00 ( 11.776eV) occ=1.000 0.3459773E+00 ( 9.415eV) occ=1.000 0.3418657E+00 ( 9.303eV) occ=1.000 0.3177625E+00 ( 8.647eV) occ=1.000 0.2867392E+00 ( 7.803eV) occ=1.000 0.2866970E+00 ( 7.801eV) occ=1.000 0.2649687E+00 ( 7.210eV) occ=1.000 0.2433274E+00 ( 6.621eV) occ=1.000 0.1931565E+00 ( 5.256eV) occ=1.000 0.1554322E+00 ( 4.230eV) occ=1.000 0.1294473E+00 ( 3.522eV) occ=1.000 0.8919700E-01 ( 2.427eV) occ=1.000 0.1061299E-01 ( 0.289eV) occ=1.000 -0.3395584E-01 ( -0.924eV) occ=1.000 -0.1583330E+00 ( -4.308eV) occ=1.000 -0.2255127E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.376 -0.376 0.000> orbital energies: 0.4290435E+00 ( 11.675eV) occ=1.000 0.3621151E+00 ( 9.854eV) occ=1.000 0.3621148E+00 ( 9.854eV) occ=1.000 0.3518414E+00 ( 9.574eV) occ=1.000 0.2799451E+00 ( 7.618eV) occ=1.000 0.2461367E+00 ( 6.698eV) occ=1.000 0.2241844E+00 ( 6.100eV) occ=1.000 0.2241843E+00 ( 6.100eV) occ=1.000 0.1836436E+00 ( 4.997eV) occ=1.000 0.1836436E+00 ( 4.997eV) occ=1.000 0.1731350E+00 ( 4.711eV) occ=1.000 0.1293384E+00 ( 3.520eV) occ=1.000 -0.5946415E-01 ( -1.618eV) occ=1.000 -0.1198555E+00 ( -3.261eV) occ=1.000 -0.1198557E+00 ( -3.261eV) occ=1.000 -0.1851969E+00 ( -5.040eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.376 0.188 0.000> orbital energies: 0.4327536E+00 ( 11.776eV) occ=1.000 0.3459791E+00 ( 9.415eV) occ=1.000 0.3418648E+00 ( 9.303eV) occ=1.000 0.3177620E+00 ( 8.647eV) occ=1.000 0.2867360E+00 ( 7.803eV) occ=1.000 0.2866954E+00 ( 7.801eV) occ=1.000 0.2649685E+00 ( 7.210eV) occ=1.000 0.2433294E+00 ( 6.621eV) occ=1.000 0.1931566E+00 ( 5.256eV) occ=1.000 0.1554323E+00 ( 4.230eV) occ=1.000 0.1294503E+00 ( 3.523eV) occ=1.000 0.8919478E-01 ( 2.427eV) occ=1.000 0.1061768E-01 ( 0.289eV) occ=1.000 -0.3395957E-01 ( -0.924eV) occ=1.000 -0.1583340E+00 ( -4.309eV) occ=1.000 -0.2255118E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.188 0.188 0.000> orbital energies: 0.4854854E+00 ( 13.211eV) occ=1.000 0.4164707E+00 ( 11.333eV) occ=1.000 0.3953161E+00 ( 10.757eV) occ=1.000 0.2904798E+00 ( 7.904eV) occ=1.000 0.2681067E+00 ( 7.296eV) occ=1.000 0.2681064E+00 ( 7.296eV) occ=1.000 0.2502174E+00 ( 6.809eV) occ=1.000 0.2502169E+00 ( 6.809eV) occ=1.000 0.1753804E+00 ( 4.772eV) occ=1.000 0.1533675E+00 ( 4.173eV) occ=1.000 0.1533669E+00 ( 4.173eV) occ=1.000 0.5679372E-01 ( 1.545eV) occ=1.000 0.3525484E-01 ( 0.959eV) occ=1.000 -0.6765094E-01 ( -1.841eV) occ=1.000 -0.6765137E-01 ( -1.841eV) occ=1.000 -0.2665746E+00 ( -7.254eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.188 0.000> orbital energies: 0.4718754E+00 ( 12.840eV) occ=1.000 0.4574095E+00 ( 12.447eV) occ=1.000 0.4574067E+00 ( 12.447eV) occ=1.000 0.2812297E+00 ( 7.653eV) occ=1.000 0.2812251E+00 ( 7.653eV) occ=1.000 0.2416087E+00 ( 6.575eV) occ=1.000 0.2416079E+00 ( 6.575eV) occ=1.000 0.2416045E+00 ( 6.574eV) occ=1.000 0.2416007E+00 ( 6.574eV) occ=1.000 0.1565075E+00 ( 4.259eV) occ=1.000 0.4090809E-01 ( 1.113eV) occ=1.000 0.4090503E-01 ( 1.113eV) occ=1.000 0.4090187E-01 ( 1.113eV) occ=1.000 0.4090011E-01 ( 1.113eV) occ=1.000 -0.7959914E-01 ( -2.166eV) occ=1.000 -0.2803723E+00 ( -7.629eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.188 -0.188 0.000> orbital energies: 0.4854856E+00 ( 13.211eV) occ=1.000 0.4164687E+00 ( 11.333eV) occ=1.000 0.3953160E+00 ( 10.757eV) occ=1.000 0.2904843E+00 ( 7.905eV) occ=1.000 0.2681083E+00 ( 7.296eV) occ=1.000 0.2681079E+00 ( 7.296eV) occ=1.000 0.2502178E+00 ( 6.809eV) occ=1.000 0.2502173E+00 ( 6.809eV) occ=1.000 0.1753785E+00 ( 4.772eV) occ=1.000 0.1533647E+00 ( 4.173eV) occ=1.000 0.1533641E+00 ( 4.173eV) occ=1.000 0.5679584E-01 ( 1.546eV) occ=1.000 0.3525081E-01 ( 0.959eV) occ=1.000 -0.6764925E-01 ( -1.841eV) occ=1.000 -0.6764968E-01 ( -1.841eV) occ=1.000 -0.2665750E+00 ( -7.254eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.376 -0.188 0.000> orbital energies: 0.4327536E+00 ( 11.776eV) occ=1.000 0.3459771E+00 ( 9.415eV) occ=1.000 0.3418658E+00 ( 9.303eV) occ=1.000 0.3177625E+00 ( 8.647eV) occ=1.000 0.2867390E+00 ( 7.803eV) occ=1.000 0.2866967E+00 ( 7.801eV) occ=1.000 0.2649684E+00 ( 7.210eV) occ=1.000 0.2433275E+00 ( 6.621eV) occ=1.000 0.1931568E+00 ( 5.256eV) occ=1.000 0.1554322E+00 ( 4.230eV) occ=1.000 0.1294472E+00 ( 3.522eV) occ=1.000 0.8919702E-01 ( 2.427eV) occ=1.000 0.1061286E-01 ( 0.289eV) occ=1.000 -0.3395616E-01 ( -0.924eV) occ=1.000 -0.1583327E+00 ( -4.308eV) occ=1.000 -0.2255126E+00 ( -6.137eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.376 0.000 0.000> orbital energies: 0.3912602E+00 ( 10.647eV) occ=1.000 0.3827414E+00 ( 10.415eV) occ=1.000 0.3827349E+00 ( 10.415eV) occ=1.000 0.3206755E+00 ( 8.726eV) occ=1.000 0.3206674E+00 ( 8.726eV) occ=1.000 0.2810333E+00 ( 7.647eV) occ=1.000 0.1997002E+00 ( 5.434eV) occ=1.000 0.1996994E+00 ( 5.434eV) occ=1.000 0.1996987E+00 ( 5.434eV) occ=1.000 0.1996977E+00 ( 5.434eV) occ=1.000 0.5898856E-01 ( 1.605eV) occ=1.000 0.5898759E-01 ( 1.605eV) occ=1.000 0.5898328E-01 ( 1.605eV) occ=1.000 0.5898239E-01 ( 1.605eV) occ=1.000 -0.1714236E+00 ( -4.665eV) occ=1.000 -0.2390927E+00 ( -6.506eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.188 0.000 0.000> orbital energies: 0.4718761E+00 ( 12.841eV) occ=1.000 0.4574096E+00 ( 12.447eV) occ=1.000 0.4574058E+00 ( 12.447eV) occ=1.000 0.2812312E+00 ( 7.653eV) occ=1.000 0.2812224E+00 ( 7.653eV) occ=1.000 0.2416085E+00 ( 6.575eV) occ=1.000 0.2416067E+00 ( 6.575eV) occ=1.000 0.2416045E+00 ( 6.574eV) occ=1.000 0.2416029E+00 ( 6.574eV) occ=1.000 0.1565084E+00 ( 4.259eV) occ=1.000 0.4090598E-01 ( 1.113eV) occ=1.000 0.4090421E-01 ( 1.113eV) occ=1.000 0.4090276E-01 ( 1.113eV) occ=1.000 0.4090094E-01 ( 1.113eV) occ=1.000 -0.7959866E-01 ( -2.166eV) occ=1.000 -0.2803723E+00 ( -7.629eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5032196E+00 ( 13.693eV) occ=1.000 0.5032183E+00 ( 13.693eV) occ=1.000 0.5032177E+00 ( 13.693eV) occ=1.000 0.2678488E+00 ( 7.289eV) occ=1.000 0.2678483E+00 ( 7.289eV) occ=1.000 0.2678468E+00 ( 7.289eV) occ=1.000 0.2678437E+00 ( 7.288eV) occ=1.000 0.2678421E+00 ( 7.288eV) occ=1.000 0.2678393E+00 ( 7.288eV) occ=1.000 0.3229076E-01 ( 0.879eV) occ=1.000 0.3228848E-01 ( 0.879eV) occ=1.000 0.3228666E-01 ( 0.879eV) occ=1.000 0.3228644E-01 ( 0.879eV) occ=1.000 0.3228551E-01 ( 0.879eV) occ=1.000 0.3228434E-01 ( 0.879eV) occ=1.000 -0.2942279E+00 ( -8.006eV) occ=1.000 Total BAND energy : -0.4562337278E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33840 3.33842 -3.33845 ) - fixed 2 C ( -0.00001 -0.00002 3.33842 ) - fixed 3 C ( -0.00001 3.33841 -0.00002 ) - fixed 4 C ( 3.33840 -0.00001 -0.00001 ) - fixed 5 C ( -1.66919 -1.66919 -1.66919 ) - fixed 6 C ( 1.66920 1.66921 -1.66922 ) - fixed 7 C ( 1.66920 -1.66922 1.66921 ) - fixed 8 C ( -1.66921 1.66920 1.66920 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.28928 -0.00001 -0.00001 ) ( -0.00001 -3.28926 -0.00004 ) ( -0.00001 -0.00004 -3.28926 ) =================================================== |S| = 0.56972E+01 pressure = -.329E+01 au = -.968E+03 Mbar = -.968E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19029 -0.00001 -0.00001 ) ( -0.00001 -0.19029 -0.00001 ) ( -0.00001 -0.00001 -0.19029 ) =================================================== |S| = 0.32959E+00 pressure = -.190E+00 au = -.560E+02 Mbar = -.560E+04 GPa = -.553E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11864 0.00002 0.00003 ) ( 0.00002 0.11864 0.00005 ) ( 0.00003 0.00005 0.11866 ) =================================================== |S| = 0.20550E+00 pressure = 0.119E+00 au = 0.349E+02 Mbar = 0.349E+04 GPa = 0.345E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11623 0.00000 0.00000 ) ( 0.00000 0.11623 0.00000 ) ( 0.00000 0.00000 0.11623 ) =================================================== |S| = 0.20132E+00 pressure = 0.116E+00 au = 0.342E+02 Mbar = 0.342E+04 GPa = 0.337E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66669 0.00000 0.00000 ) ( 0.00000 0.66669 0.00000 ) ( 0.00000 0.00000 0.66669 ) =================================================== |S| = 0.11547E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66669 0.00000 0.00000 ) ( 0.00000 0.66669 0.00000 ) ( 0.00000 0.00000 0.66669 ) =================================================== |S| = 0.11547E+01 pressure = 0.667E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57782 -0.00001 -0.00001 ) ( -0.00001 2.57781 -0.00002 ) ( -0.00001 -0.00002 2.57779 ) =================================================== |S| = 0.44649E+01 pressure = 0.258E+01 au = 0.758E+03 Mbar = 0.758E+05 GPa = 0.748E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00018 -0.00001 0.00000 ) ( -0.00001 -0.00017 -0.00001 ) ( 0.00000 -0.00001 -0.00018 ) =================================================== |S| = 0.31081E-03 pressure = -.179E-03 au = -.527E-01 Mbar = -.527E+01 GPa = -.520E+05 atm dE/da = -0.00018 dE/db = -0.00017 dE/dc = -0.00018 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00009 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.69719E-05 pressure = 0.402E-05 au = 0.118E-02 Mbar = 0.118E+00 GPa = 0.117E+04 atm Writing Crystallographic Information File:./perm/diamond555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.133601E+02 main loop : 0.515848E+03 epilogue : 0.386060E+01 total : 0.533069E+03 cputime/step: 0.399882E+01 ( 129 evalulations, 52 linesearches) Time spent doing total step FFTs : 0.160084E+01 0.124096E-01 dot products : 0.210447E+03 0.163137E+01 geodesic : 0.123166E+03 0.954773E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.163472E+01 0.126723E-01 local pseudopotentials : 0.571895E-02 0.443329E-04 non-local pseudopotentials : 0.457064E+02 0.354313E+00 hartree potentials : 0.371921E-01 0.288311E-03 ion-ion interaction : 0.211721E+00 0.164125E-02 structure factors : 0.569836E+00 0.441733E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.512181E+02 0.397040E+00 queue fft : 0.289222E+03 0.224203E+01 queue fft (serial) : 0.122380E+03 0.948681E+00 queue fft (message passing): 0.161677E+03 0.125331E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:57:55 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -45.62337278 0.0D+00 0.00018 0.00005 0.00000 0.00000 1258.9 ok ok 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 Fri Aug 27 10:57:55 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.677 0.000 0.000 > a2=< 0.000 6.677 0.000 > a3=< 0.000 0.000 6.677 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.677 b= 6.677 c= 6.677 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.376 0.376 0.376> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.188 0.376 0.376> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.376 0.376> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.188 0.376 0.376> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.376 0.376 0.376> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.376 0.188 0.376> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.188 0.188 0.376> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.188 0.376> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.188 0.188 0.376> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.376 0.188 0.376> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.376 0.000 0.376> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.188 0.000 0.376> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.376> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.188 0.000 0.376> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.376 0.000 -0.376> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.376 -0.188 0.376> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.188 -0.188 0.376> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.188 0.376> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.188 0.188 -0.376> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.376 0.188 -0.376> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.376 -0.376 0.376> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.188 -0.376 0.376> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.376 -0.376> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.188 0.376 -0.376> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.376 0.376 -0.376> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.376 0.376 0.188> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.188 0.376 0.188> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.376 0.188> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.188 0.376 0.188> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.376 0.376 0.188> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.376 0.188 0.188> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.188 0.188 0.188> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.188 0.188> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.188 0.188 0.188> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.376 -0.188 -0.188> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.376 0.000 0.188> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.188 0.000 0.188> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.188> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.188 0.000 -0.188> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.376 0.000 -0.188> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.376 -0.188 0.188> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.188 -0.188 0.188> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.188 -0.188> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.188 0.188 -0.188> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.376 0.188 -0.188> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.376 -0.376 0.188> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.188 0.376 -0.188> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.376 -0.188> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.188 0.376 -0.188> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.376 0.376 -0.188> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.376 0.376 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.188 0.376 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.376 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.188 0.376 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.376 -0.376 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.376 0.188 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.188 0.188 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.188 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.188 -0.188 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.376 -0.188 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.376 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.188 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 15 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 16 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 17 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 18 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 19 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 20 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 21 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 22 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 23 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 24 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 25 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 26 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 27 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 28 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 29 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 30 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 31 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 32 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 33 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 34 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 35 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 36 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 37 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 38 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 39 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 40 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 41 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 42 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 43 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 44 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 45 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 46 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 47 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 48 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 49 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 50 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 51 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 52 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 53 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 54 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 55 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 56 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 57 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 58 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 59 cutoff= 35.000 fft= 28x 28x 28( 2935 waves 1468 per task) wavefnc 60 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 61 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 62 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 63 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:58:15 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562337296E+02 -0.63996E-07 0.89336E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 10:58:36 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562337296E+02 ( -0.57029E+01/ion) total orbital energy: 0.5461212225E+01 ( 0.34133E+00/electron) hartree energy : 0.3811542436E+01 ( 0.23822E+00/electron) exc-corr energy : -0.1434544697E+02 ( -0.89659E+00/electron) ion-ion energy : -0.5163186526E+02 ( -0.64540E+01/ion) K.S. kinetic energy : 0.3294021740E+02 ( 0.20588E+01/electron) K.S. V_l energy : -0.1600600098E+02 ( -0.10004E+01/electron) K.S. V_nl energy : -0.3918195912E+00 ( -0.24489E-01/electron) K.S. V_Hart energy : 0.7623084871E+01 ( 0.47644E+00/electron) K.S. V_xc energy : -0.1870426948E+02 ( -0.11690E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8342083734E+00 Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.376 0.376 0.376> orbital energies: 0.4049484E+00 ( 11.019eV) occ=1.000 0.4049459E+00 ( 11.019eV) occ=1.000 0.3802276E+00 ( 10.347eV) occ=1.000 0.3802247E+00 ( 10.347eV) occ=1.000 0.3802243E+00 ( 10.347eV) occ=1.000 0.3655208E+00 ( 9.946eV) occ=1.000 0.3655196E+00 ( 9.946eV) occ=1.000 0.3655187E+00 ( 9.946eV) occ=1.000 0.8017239E-01 ( 2.182eV) occ=1.000 0.2651941E-01 ( 0.722eV) occ=1.000 0.2651936E-01 ( 0.722eV) occ=1.000 0.2651890E-01 ( 0.722eV) occ=1.000 -0.7848734E-01 ( -2.136eV) occ=1.000 -0.7848745E-01 ( -2.136eV) occ=1.000 -0.7848908E-01 ( -2.136eV) occ=1.000 -0.1338958E+00 ( -3.644eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.188 0.376 0.376> orbital energies: 0.4228787E+00 ( 11.507eV) occ=1.000 0.3665736E+00 ( 9.975eV) occ=1.000 0.3665735E+00 ( 9.975eV) occ=1.000 0.3596293E+00 ( 9.786eV) occ=1.000 0.3582536E+00 ( 9.749eV) occ=1.000 0.3055798E+00 ( 8.315eV) occ=1.000 0.3055795E+00 ( 8.315eV) occ=1.000 0.2671658E+00 ( 7.270eV) occ=1.000 0.1629633E+00 ( 4.434eV) occ=1.000 0.1021689E+00 ( 2.780eV) occ=1.000 0.1021689E+00 ( 2.780eV) occ=1.000 0.5095463E-01 ( 1.387eV) occ=1.000 -0.5427493E-01 ( -1.477eV) occ=1.000 -0.1080739E+00 ( -2.941eV) occ=1.000 -0.1080751E+00 ( -2.941eV) occ=1.000 -0.1721183E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.376 0.376> orbital energies: 0.4289342E+00 ( 11.672eV) occ=1.000 0.3620201E+00 ( 9.851eV) occ=1.000 0.3620187E+00 ( 9.851eV) occ=1.000 0.3517431E+00 ( 9.571eV) occ=1.000 0.2798657E+00 ( 7.616eV) occ=1.000 0.2460447E+00 ( 6.695eV) occ=1.000 0.2241100E+00 ( 6.098eV) occ=1.000 0.2241093E+00 ( 6.098eV) occ=1.000 0.1835580E+00 ( 4.995eV) occ=1.000 0.1835579E+00 ( 4.995eV) occ=1.000 0.1730712E+00 ( 4.710eV) occ=1.000 0.1292561E+00 ( 3.517eV) occ=1.000 -0.5952632E-01 ( -1.620eV) occ=1.000 -0.1199141E+00 ( -3.263eV) occ=1.000 -0.1199147E+00 ( -3.263eV) occ=1.000 -0.1852429E+00 ( -5.041eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.188 0.376 0.376> orbital energies: 0.4228809E+00 ( 11.507eV) occ=1.000 0.3665737E+00 ( 9.975eV) occ=1.000 0.3665725E+00 ( 9.975eV) occ=1.000 0.3596277E+00 ( 9.786eV) occ=1.000 0.3582578E+00 ( 9.749eV) occ=1.000 0.3055817E+00 ( 8.315eV) occ=1.000 0.3055807E+00 ( 8.315eV) occ=1.000 0.2671627E+00 ( 7.270eV) occ=1.000 0.1629594E+00 ( 4.434eV) occ=1.000 0.1021683E+00 ( 2.780eV) occ=1.000 0.1021673E+00 ( 2.780eV) occ=1.000 0.5095571E-01 ( 1.387eV) occ=1.000 -0.5427214E-01 ( -1.477eV) occ=1.000 -0.1080742E+00 ( -2.941eV) occ=1.000 -0.1080743E+00 ( -2.941eV) occ=1.000 -0.1721194E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.376 0.376 0.376> orbital energies: 0.4049519E+00 ( 11.019eV) occ=1.000 0.4049488E+00 ( 11.019eV) occ=1.000 0.3802274E+00 ( 10.347eV) occ=1.000 0.3802256E+00 ( 10.347eV) occ=1.000 0.3802219E+00 ( 10.346eV) occ=1.000 0.3655215E+00 ( 9.946eV) occ=1.000 0.3655179E+00 ( 9.946eV) occ=1.000 0.3655166E+00 ( 9.946eV) occ=1.000 0.8016979E-01 ( 2.182eV) occ=1.000 0.2651997E-01 ( 0.722eV) occ=1.000 0.2651867E-01 ( 0.722eV) occ=1.000 0.2651841E-01 ( 0.722eV) occ=1.000 -0.7848332E-01 ( -2.136eV) occ=1.000 -0.7848755E-01 ( -2.136eV) occ=1.000 -0.7848833E-01 ( -2.136eV) occ=1.000 -0.1338983E+00 ( -3.644eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.376 0.188 0.376> orbital energies: 0.4228781E+00 ( 11.507eV) occ=1.000 0.3665728E+00 ( 9.975eV) occ=1.000 0.3665723E+00 ( 9.975eV) occ=1.000 0.3596288E+00 ( 9.786eV) occ=1.000 0.3582540E+00 ( 9.749eV) occ=1.000 0.3055807E+00 ( 8.315eV) occ=1.000 0.3055799E+00 ( 8.315eV) occ=1.000 0.2671669E+00 ( 7.270eV) occ=1.000 0.1629636E+00 ( 4.435eV) occ=1.000 0.1021697E+00 ( 2.780eV) occ=1.000 0.1021692E+00 ( 2.780eV) occ=1.000 0.5095469E-01 ( 1.387eV) occ=1.000 -0.5427538E-01 ( -1.477eV) occ=1.000 -0.1080741E+00 ( -2.941eV) occ=1.000 -0.1080751E+00 ( -2.941eV) occ=1.000 -0.1721184E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.188 0.188 0.376> orbital energies: 0.4216629E+00 ( 11.474eV) occ=1.000 0.3932629E+00 ( 10.701eV) occ=1.000 0.3386061E+00 ( 9.214eV) occ=1.000 0.3293420E+00 ( 8.962eV) occ=1.000 0.3037352E+00 ( 8.265eV) occ=1.000 0.3037349E+00 ( 8.265eV) occ=1.000 0.2429687E+00 ( 6.612eV) occ=1.000 0.2312456E+00 ( 6.293eV) occ=1.000 0.2312448E+00 ( 6.293eV) occ=1.000 0.1781319E+00 ( 4.847eV) occ=1.000 0.7064917E-01 ( 1.922eV) occ=1.000 0.7064861E-01 ( 1.922eV) occ=1.000 -0.2953657E-01 ( -0.804eV) occ=1.000 -0.2953671E-01 ( -0.804eV) occ=1.000 -0.1454952E+00 ( -3.959eV) occ=1.000 -0.2120475E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.188 0.376> orbital energies: 0.4326422E+00 ( 11.773eV) occ=1.000 0.3458892E+00 ( 9.412eV) occ=1.000 0.3417704E+00 ( 9.300eV) occ=1.000 0.3176637E+00 ( 8.644eV) occ=1.000 0.2866526E+00 ( 7.800eV) occ=1.000 0.2866143E+00 ( 7.799eV) occ=1.000 0.2648917E+00 ( 7.208eV) occ=1.000 0.2432330E+00 ( 6.619eV) occ=1.000 0.1930887E+00 ( 5.254eV) occ=1.000 0.1553747E+00 ( 4.228eV) occ=1.000 0.1293633E+00 ( 3.520eV) occ=1.000 0.8911601E-01 ( 2.425eV) occ=1.000 0.1053913E-01 ( 0.287eV) occ=1.000 -0.3402745E-01 ( -0.926eV) occ=1.000 -0.1583855E+00 ( -4.310eV) occ=1.000 -0.2255546E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.188 0.188 0.376> orbital energies: 0.4216644E+00 ( 11.474eV) occ=1.000 0.3932661E+00 ( 10.701eV) occ=1.000 0.3386075E+00 ( 9.214eV) occ=1.000 0.3293426E+00 ( 8.962eV) occ=1.000 0.3037362E+00 ( 8.265eV) occ=1.000 0.3037343E+00 ( 8.265eV) occ=1.000 0.2429649E+00 ( 6.611eV) occ=1.000 0.2312470E+00 ( 6.293eV) occ=1.000 0.2312429E+00 ( 6.292eV) occ=1.000 0.1781301E+00 ( 4.847eV) occ=1.000 0.7064794E-01 ( 1.922eV) occ=1.000 0.7064709E-01 ( 1.922eV) occ=1.000 -0.2953271E-01 ( -0.804eV) occ=1.000 -0.2953747E-01 ( -0.804eV) occ=1.000 -0.1454944E+00 ( -3.959eV) occ=1.000 -0.2120484E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.376 0.188 0.376> orbital energies: 0.4228801E+00 ( 11.507eV) occ=1.000 0.3665724E+00 ( 9.975eV) occ=1.000 0.3665703E+00 ( 9.975eV) occ=1.000 0.3596309E+00 ( 9.786eV) occ=1.000 0.3582562E+00 ( 9.749eV) occ=1.000 0.3055817E+00 ( 8.315eV) occ=1.000 0.3055781E+00 ( 8.315eV) occ=1.000 0.2671664E+00 ( 7.270eV) occ=1.000 0.1629609E+00 ( 4.434eV) occ=1.000 0.1021708E+00 ( 2.780eV) occ=1.000 0.1021678E+00 ( 2.780eV) occ=1.000 0.5095566E-01 ( 1.387eV) occ=1.000 -0.5427784E-01 ( -1.477eV) occ=1.000 -0.1080712E+00 ( -2.941eV) occ=1.000 -0.1080733E+00 ( -2.941eV) occ=1.000 -0.1721203E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.376 0.000 0.376> orbital energies: 0.4289336E+00 ( 11.672eV) occ=1.000 0.3620188E+00 ( 9.851eV) occ=1.000 0.3620178E+00 ( 9.851eV) occ=1.000 0.3517425E+00 ( 9.571eV) occ=1.000 0.2798663E+00 ( 7.616eV) occ=1.000 0.2460449E+00 ( 6.695eV) occ=1.000 0.2241108E+00 ( 6.098eV) occ=1.000 0.2241103E+00 ( 6.098eV) occ=1.000 0.1835585E+00 ( 4.995eV) occ=1.000 0.1835584E+00 ( 4.995eV) occ=1.000 0.1730719E+00 ( 4.710eV) occ=1.000 0.1292567E+00 ( 3.517eV) occ=1.000 -0.5952683E-01 ( -1.620eV) occ=1.000 -0.1199143E+00 ( -3.263eV) occ=1.000 -0.1199148E+00 ( -3.263eV) occ=1.000 -0.1852432E+00 ( -5.041eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.188 0.000 0.376> orbital energies: 0.4326420E+00 ( 11.773eV) occ=1.000 0.3458897E+00 ( 9.412eV) occ=1.000 0.3417699E+00 ( 9.300eV) occ=1.000 0.3176636E+00 ( 8.644eV) occ=1.000 0.2866520E+00 ( 7.800eV) occ=1.000 0.2866148E+00 ( 7.799eV) occ=1.000 0.2648909E+00 ( 7.208eV) occ=1.000 0.2432332E+00 ( 6.619eV) occ=1.000 0.1930897E+00 ( 5.254eV) occ=1.000 0.1553750E+00 ( 4.228eV) occ=1.000 0.1293635E+00 ( 3.520eV) occ=1.000 0.8911679E-01 ( 2.425eV) occ=1.000 0.1053870E-01 ( 0.287eV) occ=1.000 -0.3402784E-01 ( -0.926eV) occ=1.000 -0.1583854E+00 ( -4.310eV) occ=1.000 -0.2255547E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.376> orbital energies: 0.3911422E+00 ( 10.644eV) occ=1.000 0.3826444E+00 ( 10.412eV) occ=1.000 0.3826421E+00 ( 10.412eV) occ=1.000 0.3205875E+00 ( 8.724eV) occ=1.000 0.3205848E+00 ( 8.724eV) occ=1.000 0.2809250E+00 ( 7.644eV) occ=1.000 0.1996349E+00 ( 5.432eV) occ=1.000 0.1996342E+00 ( 5.432eV) occ=1.000 0.1996329E+00 ( 5.432eV) occ=1.000 0.1996327E+00 ( 5.432eV) occ=1.000 0.5890629E-01 ( 1.603eV) occ=1.000 0.5890578E-01 ( 1.603eV) occ=1.000 0.5890117E-01 ( 1.603eV) occ=1.000 0.5890076E-01 ( 1.603eV) occ=1.000 -0.1714734E+00 ( -4.666eV) occ=1.000 -0.2391340E+00 ( -6.507eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.188 0.000 0.376> orbital energies: 0.4326422E+00 ( 11.773eV) occ=1.000 0.3458878E+00 ( 9.412eV) occ=1.000 0.3417706E+00 ( 9.300eV) occ=1.000 0.3176640E+00 ( 8.644eV) occ=1.000 0.2866548E+00 ( 7.800eV) occ=1.000 0.2866160E+00 ( 7.799eV) occ=1.000 0.2648906E+00 ( 7.208eV) occ=1.000 0.2432317E+00 ( 6.619eV) occ=1.000 0.1930900E+00 ( 5.254eV) occ=1.000 0.1553748E+00 ( 4.228eV) occ=1.000 0.1293609E+00 ( 3.520eV) occ=1.000 0.8911876E-01 ( 2.425eV) occ=1.000 0.1053450E-01 ( 0.287eV) occ=1.000 -0.3402487E-01 ( -0.926eV) occ=1.000 -0.1583844E+00 ( -4.310eV) occ=1.000 -0.2255554E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.376 0.000 -0.376> orbital energies: 0.4289347E+00 ( 11.672eV) occ=1.000 0.3620175E+00 ( 9.851eV) occ=1.000 0.3620166E+00 ( 9.851eV) occ=1.000 0.3517453E+00 ( 9.572eV) occ=1.000 0.2798644E+00 ( 7.616eV) occ=1.000 0.2460455E+00 ( 6.695eV) occ=1.000 0.2241120E+00 ( 6.098eV) occ=1.000 0.2241116E+00 ( 6.098eV) occ=1.000 0.1835572E+00 ( 4.995eV) occ=1.000 0.1835572E+00 ( 4.995eV) occ=1.000 0.1730711E+00 ( 4.710eV) occ=1.000 0.1292581E+00 ( 3.517eV) occ=1.000 -0.5953013E-01 ( -1.620eV) occ=1.000 -0.1199122E+00 ( -3.263eV) occ=1.000 -0.1199126E+00 ( -3.263eV) occ=1.000 -0.1852446E+00 ( -5.041eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.376 -0.188 0.376> orbital energies: 0.4228805E+00 ( 11.507eV) occ=1.000 0.3665727E+00 ( 9.975eV) occ=1.000 0.3665716E+00 ( 9.975eV) occ=1.000 0.3596271E+00 ( 9.786eV) occ=1.000 0.3582588E+00 ( 9.749eV) occ=1.000 0.3055827E+00 ( 8.315eV) occ=1.000 0.3055812E+00 ( 8.315eV) occ=1.000 0.2671634E+00 ( 7.270eV) occ=1.000 0.1629593E+00 ( 4.434eV) occ=1.000 0.1021688E+00 ( 2.780eV) occ=1.000 0.1021676E+00 ( 2.780eV) occ=1.000 0.5095610E-01 ( 1.387eV) occ=1.000 -0.5427241E-01 ( -1.477eV) occ=1.000 -0.1080742E+00 ( -2.941eV) occ=1.000 -0.1080744E+00 ( -2.941eV) occ=1.000 -0.1721197E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.188 -0.188 0.376> orbital energies: 0.4216647E+00 ( 11.474eV) occ=1.000 0.3932663E+00 ( 10.701eV) occ=1.000 0.3386074E+00 ( 9.214eV) occ=1.000 0.3293423E+00 ( 8.962eV) occ=1.000 0.3037370E+00 ( 8.265eV) occ=1.000 0.3037339E+00 ( 8.265eV) occ=1.000 0.2429645E+00 ( 6.611eV) occ=1.000 0.2312463E+00 ( 6.293eV) occ=1.000 0.2312433E+00 ( 6.293eV) occ=1.000 0.1781304E+00 ( 4.847eV) occ=1.000 0.7064751E-01 ( 1.922eV) occ=1.000 0.7064722E-01 ( 1.922eV) occ=1.000 -0.2953225E-01 ( -0.804eV) occ=1.000 -0.2953777E-01 ( -0.804eV) occ=1.000 -0.1454942E+00 ( -3.959eV) occ=1.000 -0.2120485E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.188 0.376> orbital energies: 0.4326429E+00 ( 11.773eV) occ=1.000 0.3458871E+00 ( 9.412eV) occ=1.000 0.3417708E+00 ( 9.300eV) occ=1.000 0.3176637E+00 ( 8.644eV) occ=1.000 0.2866562E+00 ( 7.800eV) occ=1.000 0.2866157E+00 ( 7.799eV) occ=1.000 0.2648910E+00 ( 7.208eV) occ=1.000 0.2432315E+00 ( 6.619eV) occ=1.000 0.1930892E+00 ( 5.254eV) occ=1.000 0.1553741E+00 ( 4.228eV) occ=1.000 0.1293606E+00 ( 3.520eV) occ=1.000 0.8911802E-01 ( 2.425eV) occ=1.000 0.1053451E-01 ( 0.287eV) occ=1.000 -0.3402411E-01 ( -0.926eV) occ=1.000 -0.1583842E+00 ( -4.310eV) occ=1.000 -0.2255554E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.188 0.188 -0.376> orbital energies: 0.4216642E+00 ( 11.474eV) occ=1.000 0.3932656E+00 ( 10.701eV) occ=1.000 0.3386041E+00 ( 9.214eV) occ=1.000 0.3293416E+00 ( 8.962eV) occ=1.000 0.3037381E+00 ( 8.265eV) occ=1.000 0.3037371E+00 ( 8.265eV) occ=1.000 0.2429648E+00 ( 6.611eV) occ=1.000 0.2312449E+00 ( 6.293eV) occ=1.000 0.2312445E+00 ( 6.293eV) occ=1.000 0.1781330E+00 ( 4.847eV) occ=1.000 0.7064630E-01 ( 1.922eV) occ=1.000 0.7064629E-01 ( 1.922eV) occ=1.000 -0.2953507E-01 ( -0.804eV) occ=1.000 -0.2953570E-01 ( -0.804eV) occ=1.000 -0.1454929E+00 ( -3.959eV) occ=1.000 -0.2120490E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.376 0.188 -0.376> orbital energies: 0.4228809E+00 ( 11.507eV) occ=1.000 0.3665725E+00 ( 9.975eV) occ=1.000 0.3665698E+00 ( 9.975eV) occ=1.000 0.3596303E+00 ( 9.786eV) occ=1.000 0.3582577E+00 ( 9.749eV) occ=1.000 0.3055826E+00 ( 8.315eV) occ=1.000 0.3055784E+00 ( 8.315eV) occ=1.000 0.2671654E+00 ( 7.270eV) occ=1.000 0.1629597E+00 ( 4.434eV) occ=1.000 0.1021707E+00 ( 2.780eV) occ=1.000 0.1021670E+00 ( 2.780eV) occ=1.000 0.5095582E-01 ( 1.387eV) occ=1.000 -0.5427672E-01 ( -1.477eV) occ=1.000 -0.1080715E+00 ( -2.941eV) occ=1.000 -0.1080728E+00 ( -2.941eV) occ=1.000 -0.1721207E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.376 -0.376 0.376> orbital energies: 0.4049521E+00 ( 11.019eV) occ=1.000 0.4049493E+00 ( 11.019eV) occ=1.000 0.3802272E+00 ( 10.347eV) occ=1.000 0.3802267E+00 ( 10.347eV) occ=1.000 0.3802213E+00 ( 10.346eV) occ=1.000 0.3655204E+00 ( 9.946eV) occ=1.000 0.3655174E+00 ( 9.946eV) occ=1.000 0.3655174E+00 ( 9.946eV) occ=1.000 0.8016939E-01 ( 2.182eV) occ=1.000 0.2651979E-01 ( 0.722eV) occ=1.000 0.2651895E-01 ( 0.722eV) occ=1.000 0.2651848E-01 ( 0.722eV) occ=1.000 -0.7848316E-01 ( -2.136eV) occ=1.000 -0.7848728E-01 ( -2.136eV) occ=1.000 -0.7848845E-01 ( -2.136eV) occ=1.000 -0.1338985E+00 ( -3.644eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.188 -0.376 0.376> orbital energies: 0.4228813E+00 ( 11.507eV) occ=1.000 0.3665727E+00 ( 9.975eV) occ=1.000 0.3665709E+00 ( 9.975eV) occ=1.000 0.3596321E+00 ( 9.786eV) occ=1.000 0.3582557E+00 ( 9.749eV) occ=1.000 0.3055807E+00 ( 8.315eV) occ=1.000 0.3055777E+00 ( 8.315eV) occ=1.000 0.2671652E+00 ( 7.270eV) occ=1.000 0.1629603E+00 ( 4.434eV) occ=1.000 0.1021702E+00 ( 2.780eV) occ=1.000 0.1021678E+00 ( 2.780eV) occ=1.000 0.5095538E-01 ( 1.387eV) occ=1.000 -0.5427776E-01 ( -1.477eV) occ=1.000 -0.1080708E+00 ( -2.941eV) occ=1.000 -0.1080730E+00 ( -2.941eV) occ=1.000 -0.1721203E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.376 -0.376> orbital energies: 0.4289358E+00 ( 11.672eV) occ=1.000 0.3620183E+00 ( 9.851eV) occ=1.000 0.3620169E+00 ( 9.851eV) occ=1.000 0.3517466E+00 ( 9.572eV) occ=1.000 0.2798635E+00 ( 7.616eV) occ=1.000 0.2460450E+00 ( 6.695eV) occ=1.000 0.2241115E+00 ( 6.098eV) occ=1.000 0.2241108E+00 ( 6.098eV) occ=1.000 0.1835568E+00 ( 4.995eV) occ=1.000 0.1835567E+00 ( 4.995eV) occ=1.000 0.1730702E+00 ( 4.710eV) occ=1.000 0.1292574E+00 ( 3.517eV) occ=1.000 -0.5953003E-01 ( -1.620eV) occ=1.000 -0.1199116E+00 ( -3.263eV) occ=1.000 -0.1199123E+00 ( -3.263eV) occ=1.000 -0.1852446E+00 ( -5.041eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.188 0.376 -0.376> orbital energies: 0.4228820E+00 ( 11.507eV) occ=1.000 0.3665729E+00 ( 9.975eV) occ=1.000 0.3665702E+00 ( 9.975eV) occ=1.000 0.3596317E+00 ( 9.786eV) occ=1.000 0.3582566E+00 ( 9.749eV) occ=1.000 0.3055817E+00 ( 8.315eV) occ=1.000 0.3055779E+00 ( 8.315eV) occ=1.000 0.2671646E+00 ( 7.270eV) occ=1.000 0.1629595E+00 ( 4.434eV) occ=1.000 0.1021704E+00 ( 2.780eV) occ=1.000 0.1021670E+00 ( 2.780eV) occ=1.000 0.5095521E-01 ( 1.387eV) occ=1.000 -0.5427682E-01 ( -1.477eV) occ=1.000 -0.1080713E+00 ( -2.941eV) occ=1.000 -0.1080723E+00 ( -2.941eV) occ=1.000 -0.1721206E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.376 0.376 -0.376> orbital energies: 0.4049529E+00 ( 11.019eV) occ=1.000 0.4049500E+00 ( 11.019eV) occ=1.000 0.3802259E+00 ( 10.347eV) occ=1.000 0.3802246E+00 ( 10.347eV) occ=1.000 0.3802238E+00 ( 10.346eV) occ=1.000 0.3655205E+00 ( 9.946eV) occ=1.000 0.3655199E+00 ( 9.946eV) occ=1.000 0.3655147E+00 ( 9.946eV) occ=1.000 0.8016900E-01 ( 2.182eV) occ=1.000 0.2652001E-01 ( 0.722eV) occ=1.000 0.2651838E-01 ( 0.722eV) occ=1.000 0.2651818E-01 ( 0.722eV) occ=1.000 -0.7848349E-01 ( -2.136eV) occ=1.000 -0.7848677E-01 ( -2.136eV) occ=1.000 -0.7848715E-01 ( -2.136eV) occ=1.000 -0.1338992E+00 ( -3.644eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.376 0.376 0.188> orbital energies: 0.4228803E+00 ( 11.507eV) occ=1.000 0.3665749E+00 ( 9.975eV) occ=1.000 0.3665746E+00 ( 9.975eV) occ=1.000 0.3596322E+00 ( 9.786eV) occ=1.000 0.3582515E+00 ( 9.749eV) occ=1.000 0.3055780E+00 ( 8.315eV) occ=1.000 0.3055774E+00 ( 8.315eV) occ=1.000 0.2671645E+00 ( 7.270eV) occ=1.000 0.1629632E+00 ( 4.434eV) occ=1.000 0.1021688E+00 ( 2.780eV) occ=1.000 0.1021682E+00 ( 2.780eV) occ=1.000 0.5095405E-01 ( 1.387eV) occ=1.000 -0.5427613E-01 ( -1.477eV) occ=1.000 -0.1080734E+00 ( -2.941eV) occ=1.000 -0.1080735E+00 ( -2.941eV) occ=1.000 -0.1721182E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.188 0.376 0.188> orbital energies: 0.4216649E+00 ( 11.474eV) occ=1.000 0.3932607E+00 ( 10.701eV) occ=1.000 0.3386028E+00 ( 9.214eV) occ=1.000 0.3293447E+00 ( 8.962eV) occ=1.000 0.3037372E+00 ( 8.265eV) occ=1.000 0.3037354E+00 ( 8.265eV) occ=1.000 0.2429684E+00 ( 6.612eV) occ=1.000 0.2312436E+00 ( 6.293eV) occ=1.000 0.2312433E+00 ( 6.293eV) occ=1.000 0.1781315E+00 ( 4.847eV) occ=1.000 0.7064920E-01 ( 1.922eV) occ=1.000 0.7064856E-01 ( 1.922eV) occ=1.000 -0.2953635E-01 ( -0.804eV) occ=1.000 -0.2953860E-01 ( -0.804eV) occ=1.000 -0.1454939E+00 ( -3.959eV) occ=1.000 -0.2120471E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.376 0.188> orbital energies: 0.4326432E+00 ( 11.773eV) occ=1.000 0.3458885E+00 ( 9.412eV) occ=1.000 0.3417711E+00 ( 9.300eV) occ=1.000 0.3176635E+00 ( 8.644eV) occ=1.000 0.2866514E+00 ( 7.800eV) occ=1.000 0.2866128E+00 ( 7.799eV) occ=1.000 0.2648906E+00 ( 7.208eV) occ=1.000 0.2432337E+00 ( 6.619eV) occ=1.000 0.1930897E+00 ( 5.254eV) occ=1.000 0.1553749E+00 ( 4.228eV) occ=1.000 0.1293628E+00 ( 3.520eV) occ=1.000 0.8911609E-01 ( 2.425eV) occ=1.000 0.1053856E-01 ( 0.287eV) occ=1.000 -0.3402884E-01 ( -0.926eV) occ=1.000 -0.1583844E+00 ( -4.310eV) occ=1.000 -0.2255542E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.188 0.376 0.188> orbital energies: 0.4216675E+00 ( 11.474eV) occ=1.000 0.3932644E+00 ( 10.701eV) occ=1.000 0.3386059E+00 ( 9.214eV) occ=1.000 0.3293457E+00 ( 8.962eV) occ=1.000 0.3037368E+00 ( 8.265eV) occ=1.000 0.3037333E+00 ( 8.265eV) occ=1.000 0.2429643E+00 ( 6.611eV) occ=1.000 0.2312448E+00 ( 6.293eV) occ=1.000 0.2312430E+00 ( 6.292eV) occ=1.000 0.1781286E+00 ( 4.847eV) occ=1.000 0.7064741E-01 ( 1.922eV) occ=1.000 0.7064704E-01 ( 1.922eV) occ=1.000 -0.2953285E-01 ( -0.804eV) occ=1.000 -0.2953755E-01 ( -0.804eV) occ=1.000 -0.1454936E+00 ( -3.959eV) occ=1.000 -0.2120479E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.376 0.376 0.188> orbital energies: 0.4228829E+00 ( 11.507eV) occ=1.000 0.3665750E+00 ( 9.975eV) occ=1.000 0.3665718E+00 ( 9.975eV) occ=1.000 0.3596330E+00 ( 9.786eV) occ=1.000 0.3582542E+00 ( 9.749eV) occ=1.000 0.3055806E+00 ( 8.315eV) occ=1.000 0.3055760E+00 ( 8.315eV) occ=1.000 0.2671630E+00 ( 7.270eV) occ=1.000 0.1629599E+00 ( 4.434eV) occ=1.000 0.1021702E+00 ( 2.780eV) occ=1.000 0.1021662E+00 ( 2.780eV) occ=1.000 0.5095427E-01 ( 1.387eV) occ=1.000 -0.5427602E-01 ( -1.477eV) occ=1.000 -0.1080710E+00 ( -2.941eV) occ=1.000 -0.1080731E+00 ( -2.941eV) occ=1.000 -0.1721198E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.376 0.188 0.188> orbital energies: 0.4216642E+00 ( 11.474eV) occ=1.000 0.3932611E+00 ( 10.701eV) occ=1.000 0.3386031E+00 ( 9.214eV) occ=1.000 0.3293436E+00 ( 8.962eV) occ=1.000 0.3037374E+00 ( 8.265eV) occ=1.000 0.3037353E+00 ( 8.265eV) occ=1.000 0.2429687E+00 ( 6.612eV) occ=1.000 0.2312445E+00 ( 6.293eV) occ=1.000 0.2312435E+00 ( 6.293eV) occ=1.000 0.1781323E+00 ( 4.847eV) occ=1.000 0.7064938E-01 ( 1.922eV) occ=1.000 0.7064818E-01 ( 1.922eV) occ=1.000 -0.2953618E-01 ( -0.804eV) occ=1.000 -0.2953856E-01 ( -0.804eV) occ=1.000 -0.1454941E+00 ( -3.959eV) occ=1.000 -0.2120473E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.188 0.188 0.188> orbital energies: 0.4537233E+00 ( 12.347eV) occ=1.000 0.4537213E+00 ( 12.346eV) occ=1.000 0.3228207E+00 ( 8.784eV) occ=1.000 0.3027934E+00 ( 8.239eV) occ=1.000 0.3027903E+00 ( 8.239eV) occ=1.000 0.3027899E+00 ( 8.239eV) occ=1.000 0.2234922E+00 ( 6.082eV) occ=1.000 0.2234918E+00 ( 6.082eV) occ=1.000 0.2234904E+00 ( 6.082eV) occ=1.000 0.1258671E+00 ( 3.425eV) occ=1.000 0.1258669E+00 ( 3.425eV) occ=1.000 0.1258668E+00 ( 3.425eV) occ=1.000 -0.5659971E-01 ( -1.540eV) occ=1.000 -0.5660018E-01 ( -1.540eV) occ=1.000 -0.5660202E-01 ( -1.540eV) occ=1.000 -0.2528781E+00 ( -6.881eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.188 0.188> orbital energies: 0.4853683E+00 ( 13.208eV) occ=1.000 0.4163700E+00 ( 11.330eV) occ=1.000 0.3952104E+00 ( 10.754eV) occ=1.000 0.2903942E+00 ( 7.902eV) occ=1.000 0.2680301E+00 ( 7.294eV) occ=1.000 0.2680287E+00 ( 7.293eV) occ=1.000 0.2501417E+00 ( 6.807eV) occ=1.000 0.2501397E+00 ( 6.807eV) occ=1.000 0.1753188E+00 ( 4.771eV) occ=1.000 0.1532764E+00 ( 4.171eV) occ=1.000 0.1532738E+00 ( 4.171eV) occ=1.000 0.5671950E-01 ( 1.543eV) occ=1.000 0.3517459E-01 ( 0.957eV) occ=1.000 -0.6771270E-01 ( -1.843eV) occ=1.000 -0.6771459E-01 ( -1.843eV) occ=1.000 -0.2666123E+00 ( -7.255eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.188 0.188 0.188> orbital energies: 0.4537258E+00 ( 12.347eV) occ=1.000 0.4537232E+00 ( 12.347eV) occ=1.000 0.3228166E+00 ( 8.784eV) occ=1.000 0.3027955E+00 ( 8.240eV) occ=1.000 0.3027936E+00 ( 8.239eV) occ=1.000 0.3027895E+00 ( 8.239eV) occ=1.000 0.2234925E+00 ( 6.082eV) occ=1.000 0.2234923E+00 ( 6.082eV) occ=1.000 0.2234909E+00 ( 6.082eV) occ=1.000 0.1258651E+00 ( 3.425eV) occ=1.000 0.1258637E+00 ( 3.425eV) occ=1.000 0.1258636E+00 ( 3.425eV) occ=1.000 -0.5659780E-01 ( -1.540eV) occ=1.000 -0.5659948E-01 ( -1.540eV) occ=1.000 -0.5660077E-01 ( -1.540eV) occ=1.000 -0.2528787E+00 ( -6.881eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.376 -0.188 -0.188> orbital energies: 0.4216652E+00 ( 11.474eV) occ=1.000 0.3932630E+00 ( 10.701eV) occ=1.000 0.3386017E+00 ( 9.214eV) occ=1.000 0.3293432E+00 ( 8.962eV) occ=1.000 0.3037390E+00 ( 8.265eV) occ=1.000 0.3037374E+00 ( 8.265eV) occ=1.000 0.2429658E+00 ( 6.611eV) occ=1.000 0.2312448E+00 ( 6.293eV) occ=1.000 0.2312423E+00 ( 6.292eV) occ=1.000 0.1781333E+00 ( 4.847eV) occ=1.000 0.7064714E-01 ( 1.922eV) occ=1.000 0.7064664E-01 ( 1.922eV) occ=1.000 -0.2953642E-01 ( -0.804eV) occ=1.000 -0.2953648E-01 ( -0.804eV) occ=1.000 -0.1454924E+00 ( -3.959eV) occ=1.000 -0.2120484E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.376 0.000 0.188> orbital energies: 0.4326426E+00 ( 11.773eV) occ=1.000 0.3458891E+00 ( 9.412eV) occ=1.000 0.3417704E+00 ( 9.300eV) occ=1.000 0.3176635E+00 ( 8.644eV) occ=1.000 0.2866511E+00 ( 7.800eV) occ=1.000 0.2866138E+00 ( 7.799eV) occ=1.000 0.2648902E+00 ( 7.208eV) occ=1.000 0.2432337E+00 ( 6.619eV) occ=1.000 0.1930903E+00 ( 5.254eV) occ=1.000 0.1553752E+00 ( 4.228eV) occ=1.000 0.1293632E+00 ( 3.520eV) occ=1.000 0.8911683E-01 ( 2.425eV) occ=1.000 0.1053832E-01 ( 0.287eV) occ=1.000 -0.3402877E-01 ( -0.926eV) occ=1.000 -0.1583847E+00 ( -4.310eV) occ=1.000 -0.2255544E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.188 0.000 0.188> orbital energies: 0.4853679E+00 ( 13.208eV) occ=1.000 0.4163705E+00 ( 11.330eV) occ=1.000 0.3952101E+00 ( 10.754eV) occ=1.000 0.2903937E+00 ( 7.902eV) occ=1.000 0.2680300E+00 ( 7.294eV) occ=1.000 0.2680290E+00 ( 7.293eV) occ=1.000 0.2501421E+00 ( 6.807eV) occ=1.000 0.2501408E+00 ( 6.807eV) occ=1.000 0.1753182E+00 ( 4.771eV) occ=1.000 0.1532756E+00 ( 4.171eV) occ=1.000 0.1532739E+00 ( 4.171eV) occ=1.000 0.5672042E-01 ( 1.543eV) occ=1.000 0.3517503E-01 ( 0.957eV) occ=1.000 -0.6771327E-01 ( -1.843eV) occ=1.000 -0.6771453E-01 ( -1.843eV) occ=1.000 -0.2666124E+00 ( -7.255eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.188> orbital energies: 0.4717554E+00 ( 12.837eV) occ=1.000 0.4573011E+00 ( 12.444eV) occ=1.000 0.4572993E+00 ( 12.444eV) occ=1.000 0.2811488E+00 ( 7.651eV) occ=1.000 0.2811460E+00 ( 7.650eV) occ=1.000 0.2415326E+00 ( 6.572eV) occ=1.000 0.2415313E+00 ( 6.572eV) occ=1.000 0.2415279E+00 ( 6.572eV) occ=1.000 0.2415275E+00 ( 6.572eV) occ=1.000 0.1564151E+00 ( 4.256eV) occ=1.000 0.4083038E-01 ( 1.111eV) occ=1.000 0.4082946E-01 ( 1.111eV) occ=1.000 0.4082719E-01 ( 1.111eV) occ=1.000 0.4082633E-01 ( 1.111eV) occ=1.000 -0.7966044E-01 ( -2.168eV) occ=1.000 -0.2804084E+00 ( -7.630eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.188 0.000 -0.188> orbital energies: 0.4853683E+00 ( 13.208eV) occ=1.000 0.4163686E+00 ( 11.330eV) occ=1.000 0.3952099E+00 ( 10.754eV) occ=1.000 0.2903979E+00 ( 7.902eV) occ=1.000 0.2680312E+00 ( 7.294eV) occ=1.000 0.2680302E+00 ( 7.294eV) occ=1.000 0.2501425E+00 ( 6.807eV) occ=1.000 0.2501412E+00 ( 6.807eV) occ=1.000 0.1753162E+00 ( 4.771eV) occ=1.000 0.1532732E+00 ( 4.171eV) occ=1.000 0.1532715E+00 ( 4.171eV) occ=1.000 0.5672230E-01 ( 1.544eV) occ=1.000 0.3517151E-01 ( 0.957eV) occ=1.000 -0.6771179E-01 ( -1.843eV) occ=1.000 -0.6771306E-01 ( -1.843eV) occ=1.000 -0.2666127E+00 ( -7.255eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.376 0.000 -0.188> orbital energies: 0.4326428E+00 ( 11.773eV) occ=1.000 0.3458873E+00 ( 9.412eV) occ=1.000 0.3417711E+00 ( 9.300eV) occ=1.000 0.3176639E+00 ( 8.644eV) occ=1.000 0.2866540E+00 ( 7.800eV) occ=1.000 0.2866150E+00 ( 7.799eV) occ=1.000 0.2648899E+00 ( 7.208eV) occ=1.000 0.2432321E+00 ( 6.619eV) occ=1.000 0.1930907E+00 ( 5.254eV) occ=1.000 0.1553749E+00 ( 4.228eV) occ=1.000 0.1293605E+00 ( 3.520eV) occ=1.000 0.8911880E-01 ( 2.425eV) occ=1.000 0.1053412E-01 ( 0.287eV) occ=1.000 -0.3402580E-01 ( -0.926eV) occ=1.000 -0.1583836E+00 ( -4.310eV) occ=1.000 -0.2255551E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.376 -0.188 0.188> orbital energies: 0.4216669E+00 ( 11.474eV) occ=1.000 0.3932654E+00 ( 10.701eV) occ=1.000 0.3386071E+00 ( 9.214eV) occ=1.000 0.3293446E+00 ( 8.962eV) occ=1.000 0.3037368E+00 ( 8.265eV) occ=1.000 0.3037331E+00 ( 8.265eV) occ=1.000 0.2429636E+00 ( 6.611eV) occ=1.000 0.2312446E+00 ( 6.293eV) occ=1.000 0.2312437E+00 ( 6.293eV) occ=1.000 0.1781287E+00 ( 4.847eV) occ=1.000 0.7064738E-01 ( 1.922eV) occ=1.000 0.7064718E-01 ( 1.922eV) occ=1.000 -0.2953250E-01 ( -0.804eV) occ=1.000 -0.2953734E-01 ( -0.804eV) occ=1.000 -0.1454939E+00 ( -3.959eV) occ=1.000 -0.2120481E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.188 -0.188 0.188> orbital energies: 0.4537261E+00 ( 12.347eV) occ=1.000 0.4537235E+00 ( 12.347eV) occ=1.000 0.3228161E+00 ( 8.784eV) occ=1.000 0.3027954E+00 ( 8.240eV) occ=1.000 0.3027949E+00 ( 8.240eV) occ=1.000 0.3027891E+00 ( 8.239eV) occ=1.000 0.2234928E+00 ( 6.082eV) occ=1.000 0.2234916E+00 ( 6.082eV) occ=1.000 0.2234908E+00 ( 6.082eV) occ=1.000 0.1258649E+00 ( 3.425eV) occ=1.000 0.1258636E+00 ( 3.425eV) occ=1.000 0.1258635E+00 ( 3.425eV) occ=1.000 -0.5659714E-01 ( -1.540eV) occ=1.000 -0.5660001E-01 ( -1.540eV) occ=1.000 -0.5660058E-01 ( -1.540eV) occ=1.000 -0.2528787E+00 ( -6.881eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.188 -0.188> orbital energies: 0.4853691E+00 ( 13.208eV) occ=1.000 0.4163677E+00 ( 11.330eV) occ=1.000 0.3952098E+00 ( 10.754eV) occ=1.000 0.2903993E+00 ( 7.902eV) occ=1.000 0.2680312E+00 ( 7.294eV) occ=1.000 0.2680298E+00 ( 7.294eV) occ=1.000 0.2501423E+00 ( 6.807eV) occ=1.000 0.2501403E+00 ( 6.807eV) occ=1.000 0.1753162E+00 ( 4.771eV) occ=1.000 0.1532739E+00 ( 4.171eV) occ=1.000 0.1532713E+00 ( 4.171eV) occ=1.000 0.5672143E-01 ( 1.543eV) occ=1.000 0.3517083E-01 ( 0.957eV) occ=1.000 -0.6771104E-01 ( -1.843eV) occ=1.000 -0.6771293E-01 ( -1.843eV) occ=1.000 -0.2666127E+00 ( -7.255eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.188 0.188 -0.188> orbital energies: 0.4537259E+00 ( 12.347eV) occ=1.000 0.4537244E+00 ( 12.347eV) occ=1.000 0.3228153E+00 ( 8.784eV) occ=1.000 0.3027947E+00 ( 8.240eV) occ=1.000 0.3027934E+00 ( 8.239eV) occ=1.000 0.3027924E+00 ( 8.239eV) occ=1.000 0.2234928E+00 ( 6.082eV) occ=1.000 0.2234922E+00 ( 6.082eV) occ=1.000 0.2234917E+00 ( 6.082eV) occ=1.000 0.1258638E+00 ( 3.425eV) occ=1.000 0.1258627E+00 ( 3.425eV) occ=1.000 0.1258624E+00 ( 3.425eV) occ=1.000 -0.5659857E-01 ( -1.540eV) occ=1.000 -0.5659874E-01 ( -1.540eV) occ=1.000 -0.5659929E-01 ( -1.540eV) occ=1.000 -0.2528789E+00 ( -6.881eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.376 0.188 -0.188> orbital energies: 0.4216667E+00 ( 11.474eV) occ=1.000 0.3932660E+00 ( 10.701eV) occ=1.000 0.3386067E+00 ( 9.214eV) occ=1.000 0.3293449E+00 ( 8.962eV) occ=1.000 0.3037353E+00 ( 8.265eV) occ=1.000 0.3037353E+00 ( 8.265eV) occ=1.000 0.2429631E+00 ( 6.611eV) occ=1.000 0.2312464E+00 ( 6.293eV) occ=1.000 0.2312420E+00 ( 6.292eV) occ=1.000 0.1781286E+00 ( 4.847eV) occ=1.000 0.7064746E-01 ( 1.922eV) occ=1.000 0.7064596E-01 ( 1.922eV) occ=1.000 -0.2953341E-01 ( -0.804eV) occ=1.000 -0.2953592E-01 ( -0.804eV) occ=1.000 -0.1454935E+00 ( -3.959eV) occ=1.000 -0.2120484E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.376 -0.376 0.188> orbital energies: 0.4228830E+00 ( 11.507eV) occ=1.000 0.3665749E+00 ( 9.975eV) occ=1.000 0.3665720E+00 ( 9.975eV) occ=1.000 0.3596329E+00 ( 9.786eV) occ=1.000 0.3582548E+00 ( 9.749eV) occ=1.000 0.3055806E+00 ( 8.315eV) occ=1.000 0.3055762E+00 ( 8.315eV) occ=1.000 0.2671626E+00 ( 7.270eV) occ=1.000 0.1629594E+00 ( 4.434eV) occ=1.000 0.1021699E+00 ( 2.780eV) occ=1.000 0.1021663E+00 ( 2.780eV) occ=1.000 0.5095460E-01 ( 1.387eV) occ=1.000 -0.5427585E-01 ( -1.477eV) occ=1.000 -0.1080708E+00 ( -2.941eV) occ=1.000 -0.1080733E+00 ( -2.941eV) occ=1.000 -0.1721198E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.188 0.376 -0.188> orbital energies: 0.4216662E+00 ( 11.474eV) occ=1.000 0.3932628E+00 ( 10.701eV) occ=1.000 0.3386013E+00 ( 9.214eV) occ=1.000 0.3293440E+00 ( 8.962eV) occ=1.000 0.3037387E+00 ( 8.265eV) occ=1.000 0.3037381E+00 ( 8.265eV) occ=1.000 0.2429650E+00 ( 6.611eV) occ=1.000 0.2312439E+00 ( 6.293eV) occ=1.000 0.2312419E+00 ( 6.292eV) occ=1.000 0.1781328E+00 ( 4.847eV) occ=1.000 0.7064710E-01 ( 1.922eV) occ=1.000 0.7064660E-01 ( 1.922eV) occ=1.000 -0.2953613E-01 ( -0.804eV) occ=1.000 -0.2953682E-01 ( -0.804eV) occ=1.000 -0.1454920E+00 ( -3.959eV) occ=1.000 -0.2120483E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.376 -0.188> orbital energies: 0.4326439E+00 ( 11.773eV) occ=1.000 0.3458863E+00 ( 9.412eV) occ=1.000 0.3417715E+00 ( 9.300eV) occ=1.000 0.3176636E+00 ( 8.644eV) occ=1.000 0.2866549E+00 ( 7.800eV) occ=1.000 0.2866142E+00 ( 7.799eV) occ=1.000 0.2648899E+00 ( 7.208eV) occ=1.000 0.2432323E+00 ( 6.619eV) occ=1.000 0.1930903E+00 ( 5.254eV) occ=1.000 0.1553743E+00 ( 4.228eV) occ=1.000 0.1293601E+00 ( 3.520eV) occ=1.000 0.8911809E-01 ( 2.425eV) occ=1.000 0.1053394E-01 ( 0.287eV) occ=1.000 -0.3402551E-01 ( -0.926eV) occ=1.000 -0.1583832E+00 ( -4.310eV) occ=1.000 -0.2255550E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.188 0.376 -0.188> orbital energies: 0.4216677E+00 ( 11.474eV) occ=1.000 0.3932650E+00 ( 10.701eV) occ=1.000 0.3386054E+00 ( 9.214eV) occ=1.000 0.3293457E+00 ( 8.962eV) occ=1.000 0.3037362E+00 ( 8.265eV) occ=1.000 0.3037352E+00 ( 8.265eV) occ=1.000 0.2429630E+00 ( 6.611eV) occ=1.000 0.2312458E+00 ( 6.293eV) occ=1.000 0.2312418E+00 ( 6.292eV) occ=1.000 0.1781288E+00 ( 4.847eV) occ=1.000 0.7064727E-01 ( 1.922eV) occ=1.000 0.7064576E-01 ( 1.922eV) occ=1.000 -0.2953330E-01 ( -0.804eV) occ=1.000 -0.2953644E-01 ( -0.804eV) occ=1.000 -0.1454930E+00 ( -3.959eV) occ=1.000 -0.2120483E+00 ( -5.770eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.376 0.376 -0.188> orbital energies: 0.4228833E+00 ( 11.507eV) occ=1.000 0.3665741E+00 ( 9.975eV) occ=1.000 0.3665741E+00 ( 9.975eV) occ=1.000 0.3596301E+00 ( 9.786eV) occ=1.000 0.3582571E+00 ( 9.749eV) occ=1.000 0.3055801E+00 ( 8.315eV) occ=1.000 0.3055797E+00 ( 8.315eV) occ=1.000 0.2671604E+00 ( 7.270eV) occ=1.000 0.1629580E+00 ( 4.434eV) occ=1.000 0.1021671E+00 ( 2.780eV) occ=1.000 0.1021668E+00 ( 2.780eV) occ=1.000 0.5095527E-01 ( 1.387eV) occ=1.000 -0.5427223E-01 ( -1.477eV) occ=1.000 -0.1080729E+00 ( -2.941eV) occ=1.000 -0.1080733E+00 ( -2.941eV) occ=1.000 -0.1721198E+00 ( -4.684eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.376 0.376 0.000> orbital energies: 0.4289362E+00 ( 11.672eV) occ=1.000 0.3620209E+00 ( 9.851eV) occ=1.000 0.3620204E+00 ( 9.851eV) occ=1.000 0.3517458E+00 ( 9.572eV) occ=1.000 0.2798635E+00 ( 7.616eV) occ=1.000 0.2460443E+00 ( 6.695eV) occ=1.000 0.2241088E+00 ( 6.098eV) occ=1.000 0.2241086E+00 ( 6.098eV) occ=1.000 0.1835564E+00 ( 4.995eV) occ=1.000 0.1835564E+00 ( 4.995eV) occ=1.000 0.1730692E+00 ( 4.709eV) occ=1.000 0.1292553E+00 ( 3.517eV) occ=1.000 -0.5952666E-01 ( -1.620eV) occ=1.000 -0.1199131E+00 ( -3.263eV) occ=1.000 -0.1199134E+00 ( -3.263eV) occ=1.000 -0.1852430E+00 ( -5.041eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.188 0.376 0.000> orbital energies: 0.4326442E+00 ( 11.773eV) occ=1.000 0.3458867E+00 ( 9.412eV) occ=1.000 0.3417720E+00 ( 9.300eV) occ=1.000 0.3176636E+00 ( 8.644eV) occ=1.000 0.2866543E+00 ( 7.800eV) occ=1.000 0.2866125E+00 ( 7.799eV) occ=1.000 0.2648917E+00 ( 7.208eV) occ=1.000 0.2432327E+00 ( 6.619eV) occ=1.000 0.1930882E+00 ( 5.254eV) occ=1.000 0.1553736E+00 ( 4.228eV) occ=1.000 0.1293613E+00 ( 3.520eV) occ=1.000 0.8911536E-01 ( 2.425eV) occ=1.000 0.1053771E-01 ( 0.287eV) occ=1.000 -0.3402681E-01 ( -0.926eV) occ=1.000 -0.1583840E+00 ( -4.310eV) occ=1.000 -0.2255543E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.376 0.000> orbital energies: 0.3911455E+00 ( 10.644eV) occ=1.000 0.3826431E+00 ( 10.412eV) occ=1.000 0.3826396E+00 ( 10.412eV) occ=1.000 0.3205860E+00 ( 8.724eV) occ=1.000 0.3205818E+00 ( 8.724eV) occ=1.000 0.2809287E+00 ( 7.645eV) occ=1.000 0.1996347E+00 ( 5.432eV) occ=1.000 0.1996342E+00 ( 5.432eV) occ=1.000 0.1996335E+00 ( 5.432eV) occ=1.000 0.1996322E+00 ( 5.432eV) occ=1.000 0.5890497E-01 ( 1.603eV) occ=1.000 0.5890414E-01 ( 1.603eV) occ=1.000 0.5890108E-01 ( 1.603eV) occ=1.000 0.5890004E-01 ( 1.603eV) occ=1.000 -0.1714722E+00 ( -4.666eV) occ=1.000 -0.2391335E+00 ( -6.507eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.188 0.376 0.000> orbital energies: 0.4326448E+00 ( 11.773eV) occ=1.000 0.3458859E+00 ( 9.412eV) occ=1.000 0.3417719E+00 ( 9.300eV) occ=1.000 0.3176632E+00 ( 8.644eV) occ=1.000 0.2866562E+00 ( 7.800eV) occ=1.000 0.2866129E+00 ( 7.799eV) occ=1.000 0.2648912E+00 ( 7.208eV) occ=1.000 0.2432325E+00 ( 6.619eV) occ=1.000 0.1930882E+00 ( 5.254eV) occ=1.000 0.1553735E+00 ( 4.228eV) occ=1.000 0.1293605E+00 ( 3.520eV) occ=1.000 0.8911575E-01 ( 2.425eV) occ=1.000 0.1053566E-01 ( 0.287eV) occ=1.000 -0.3402522E-01 ( -0.926eV) occ=1.000 -0.1583834E+00 ( -4.310eV) occ=1.000 -0.2255547E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.376 -0.376 0.000> orbital energies: 0.4289372E+00 ( 11.672eV) occ=1.000 0.3620198E+00 ( 9.851eV) occ=1.000 0.3620194E+00 ( 9.851eV) occ=1.000 0.3517477E+00 ( 9.572eV) occ=1.000 0.2798628E+00 ( 7.616eV) occ=1.000 0.2460440E+00 ( 6.695eV) occ=1.000 0.2241092E+00 ( 6.098eV) occ=1.000 0.2241089E+00 ( 6.098eV) occ=1.000 0.1835564E+00 ( 4.995eV) occ=1.000 0.1835564E+00 ( 4.995eV) occ=1.000 0.1730691E+00 ( 4.709eV) occ=1.000 0.1292553E+00 ( 3.517eV) occ=1.000 -0.5952844E-01 ( -1.620eV) occ=1.000 -0.1199119E+00 ( -3.263eV) occ=1.000 -0.1199121E+00 ( -3.263eV) occ=1.000 -0.1852438E+00 ( -5.041eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.376 0.188 0.000> orbital energies: 0.4326439E+00 ( 11.773eV) occ=1.000 0.3458870E+00 ( 9.412eV) occ=1.000 0.3417717E+00 ( 9.300eV) occ=1.000 0.3176637E+00 ( 8.644eV) occ=1.000 0.2866547E+00 ( 7.800eV) occ=1.000 0.2866130E+00 ( 7.799eV) occ=1.000 0.2648921E+00 ( 7.208eV) occ=1.000 0.2432325E+00 ( 6.619eV) occ=1.000 0.1930879E+00 ( 5.254eV) occ=1.000 0.1553735E+00 ( 4.228eV) occ=1.000 0.1293615E+00 ( 3.520eV) occ=1.000 0.8911533E-01 ( 2.425eV) occ=1.000 0.1053790E-01 ( 0.287eV) occ=1.000 -0.3402635E-01 ( -0.926eV) occ=1.000 -0.1583844E+00 ( -4.310eV) occ=1.000 -0.2255544E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.188 0.188 0.000> orbital energies: 0.4853696E+00 ( 13.208eV) occ=1.000 0.4163679E+00 ( 11.330eV) occ=1.000 0.3952107E+00 ( 10.754eV) occ=1.000 0.2903973E+00 ( 7.902eV) occ=1.000 0.2680295E+00 ( 7.294eV) occ=1.000 0.2680291E+00 ( 7.294eV) occ=1.000 0.2501401E+00 ( 6.807eV) occ=1.000 0.2501394E+00 ( 6.807eV) occ=1.000 0.1753187E+00 ( 4.771eV) occ=1.000 0.1532755E+00 ( 4.171eV) occ=1.000 0.1532746E+00 ( 4.171eV) occ=1.000 0.5671847E-01 ( 1.543eV) occ=1.000 0.3517224E-01 ( 0.957eV) occ=1.000 -0.6771220E-01 ( -1.843eV) occ=1.000 -0.6771283E-01 ( -1.843eV) occ=1.000 -0.2666123E+00 ( -7.255eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.188 0.000> orbital energies: 0.4717581E+00 ( 12.837eV) occ=1.000 0.4572999E+00 ( 12.444eV) occ=1.000 0.4572975E+00 ( 12.444eV) occ=1.000 0.2811470E+00 ( 7.650eV) occ=1.000 0.2811425E+00 ( 7.650eV) occ=1.000 0.2415327E+00 ( 6.572eV) occ=1.000 0.2415321E+00 ( 6.572eV) occ=1.000 0.2415303E+00 ( 6.572eV) occ=1.000 0.2415275E+00 ( 6.572eV) occ=1.000 0.1564187E+00 ( 4.256eV) occ=1.000 0.4082925E-01 ( 1.111eV) occ=1.000 0.4082725E-01 ( 1.111eV) occ=1.000 0.4082661E-01 ( 1.111eV) occ=1.000 0.4082501E-01 ( 1.111eV) occ=1.000 -0.7965838E-01 ( -2.168eV) occ=1.000 -0.2804083E+00 ( -7.630eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.188 -0.188 0.000> orbital energies: 0.4853703E+00 ( 13.208eV) occ=1.000 0.4163670E+00 ( 11.330eV) occ=1.000 0.3952099E+00 ( 10.754eV) occ=1.000 0.2904000E+00 ( 7.902eV) occ=1.000 0.2680301E+00 ( 7.294eV) occ=1.000 0.2680297E+00 ( 7.294eV) occ=1.000 0.2501401E+00 ( 6.807eV) occ=1.000 0.2501395E+00 ( 6.807eV) occ=1.000 0.1753174E+00 ( 4.771eV) occ=1.000 0.1532745E+00 ( 4.171eV) occ=1.000 0.1532736E+00 ( 4.171eV) occ=1.000 0.5671881E-01 ( 1.543eV) occ=1.000 0.3517090E-01 ( 0.957eV) occ=1.000 -0.6771139E-01 ( -1.843eV) occ=1.000 -0.6771202E-01 ( -1.843eV) occ=1.000 -0.2666125E+00 ( -7.255eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.376 -0.188 0.000> orbital energies: 0.4326445E+00 ( 11.773eV) occ=1.000 0.3458862E+00 ( 9.412eV) occ=1.000 0.3417717E+00 ( 9.300eV) occ=1.000 0.3176632E+00 ( 8.644eV) occ=1.000 0.2866566E+00 ( 7.800eV) occ=1.000 0.2866134E+00 ( 7.799eV) occ=1.000 0.2648916E+00 ( 7.208eV) occ=1.000 0.2432323E+00 ( 6.619eV) occ=1.000 0.1930879E+00 ( 5.254eV) occ=1.000 0.1553734E+00 ( 4.228eV) occ=1.000 0.1293607E+00 ( 3.520eV) occ=1.000 0.8911573E-01 ( 2.425eV) occ=1.000 0.1053585E-01 ( 0.287eV) occ=1.000 -0.3402476E-01 ( -0.926eV) occ=1.000 -0.1583838E+00 ( -4.310eV) occ=1.000 -0.2255549E+00 ( -6.138eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.376 0.000 0.000> orbital energies: 0.3911445E+00 ( 10.644eV) occ=1.000 0.3826442E+00 ( 10.412eV) occ=1.000 0.3826397E+00 ( 10.412eV) occ=1.000 0.3205872E+00 ( 8.724eV) occ=1.000 0.3205820E+00 ( 8.724eV) occ=1.000 0.2809275E+00 ( 7.644eV) occ=1.000 0.1996349E+00 ( 5.432eV) occ=1.000 0.1996337E+00 ( 5.432eV) occ=1.000 0.1996337E+00 ( 5.432eV) occ=1.000 0.1996322E+00 ( 5.432eV) occ=1.000 0.5890542E-01 ( 1.603eV) occ=1.000 0.5890407E-01 ( 1.603eV) occ=1.000 0.5890171E-01 ( 1.603eV) occ=1.000 0.5890027E-01 ( 1.603eV) occ=1.000 -0.1714726E+00 ( -4.666eV) occ=1.000 -0.2391336E+00 ( -6.507eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.188 0.000 0.000> orbital energies: 0.4717572E+00 ( 12.837eV) occ=1.000 0.4573009E+00 ( 12.444eV) occ=1.000 0.4572975E+00 ( 12.444eV) occ=1.000 0.2811484E+00 ( 7.650eV) occ=1.000 0.2811429E+00 ( 7.650eV) occ=1.000 0.2415329E+00 ( 6.572eV) occ=1.000 0.2415310E+00 ( 6.572eV) occ=1.000 0.2415304E+00 ( 6.572eV) occ=1.000 0.2415272E+00 ( 6.572eV) occ=1.000 0.1564175E+00 ( 4.256eV) occ=1.000 0.4083008E-01 ( 1.111eV) occ=1.000 0.4082753E-01 ( 1.111eV) occ=1.000 0.4082714E-01 ( 1.111eV) occ=1.000 0.4082510E-01 ( 1.111eV) occ=1.000 -0.7965906E-01 ( -2.168eV) occ=1.000 -0.2804083E+00 ( -7.630eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5031018E+00 ( 13.690eV) occ=1.000 0.5031001E+00 ( 13.690eV) occ=1.000 0.5030995E+00 ( 13.690eV) occ=1.000 0.2677678E+00 ( 7.286eV) occ=1.000 0.2677674E+00 ( 7.286eV) occ=1.000 0.2677659E+00 ( 7.286eV) occ=1.000 0.2677649E+00 ( 7.286eV) occ=1.000 0.2677617E+00 ( 7.286eV) occ=1.000 0.2677613E+00 ( 7.286eV) occ=1.000 0.3221541E-01 ( 0.877eV) occ=1.000 0.3221449E-01 ( 0.877eV) occ=1.000 0.3221334E-01 ( 0.877eV) occ=1.000 0.3221233E-01 ( 0.877eV) occ=1.000 0.3221167E-01 ( 0.877eV) occ=1.000 0.3221122E-01 ( 0.877eV) occ=1.000 -0.2942623E+00 ( -8.007eV) occ=1.000 Total BAND energy : -0.4562337296E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.201387E+02 main loop : 0.207454E+02 epilogue : 0.383645E+01 total : 0.447205E+02 cputime/step: 0.345757E+01 ( 6 evalulations, 2 linesearches) Time spent doing total step FFTs : 0.120016E+00 0.200027E-01 dot products : 0.472296E+01 0.787160E+00 geodesic : 0.256279E+01 0.427132E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.798566E-01 0.133094E-01 local pseudopotentials : 0.463963E-03 0.773271E-04 non-local pseudopotentials : 0.226538E+01 0.377563E+00 hartree potentials : 0.195098E-02 0.325163E-03 ion-ion interaction : 0.168860E-01 0.281433E-02 structure factors : 0.283794E-01 0.472991E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.261253E+01 0.435422E+00 queue fft : 0.141628E+02 0.236047E+01 queue fft (serial) : 0.562346E+01 0.937244E+00 queue fft (message passing): 0.831007E+01 0.138501E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 10:58:40 2010 <<< Line search: step= 1.00 grad=-1.9D-07 hess= 1.8D-08 energy= -45.623373 mode=restrict new step= 4.00 predicted energy= -45.623373 -------- 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 C 6.0000 1.76699566 1.76699083 1.76699764 2 C 6.0000 -0.00000535 0.00000768 1.76699532 3 C 6.0000 0.00000560 1.76697756 0.00000768 4 C 6.0000 1.76699542 0.00000560 -0.00000535 5 C 6.0000 2.65049349 2.65048625 2.65049646 6 C 6.0000 0.88349248 0.88350309 2.65049414 7 C 6.0000 0.88350343 2.65047297 0.88350650 8 C 6.0000 2.65049325 0.88350101 0.88349347 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.534 0.000 0.000 > a2=< 0.000 3.534 0.000 > a3=< 0.000 0.000 3.534 > a= 3.534 b= 3.534 c= 3.534 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Fri Aug 27 10:58:40 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: C.cpp pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm/C.cpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-band.movecs Fixed ion positions: 1 2 3 4 5 6 7 8 number of processors used: 2 processor grid : 2 x 1 x 1 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) number of orbitals: spin up= 16 spin down= 16 (fourier space) supercell: lattice: a1=< 6.678 0.000 0.000 > a2=< 0.000 6.678 0.000 > a3=< 0.000 0.000 6.678 > reciprocal: b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > lattice: a= 6.678 b= 6.678 c= 6.678 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 297.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.376 0.376 0.376> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.188 0.376 0.376> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.376 0.376> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.188 0.376 0.376> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.376 0.376 0.376> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.376 0.188 0.376> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.188 0.188 0.376> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.188 0.376> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.188 0.188 0.376> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.376 0.188 0.376> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.376 0.000 0.376> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.188 0.000 0.376> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.376> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.188 0.000 0.376> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.376 0.000 -0.376> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.376 -0.188 0.376> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.188 -0.188 0.376> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.188 0.376> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.188 0.188 -0.376> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.376 0.188 -0.376> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.376 -0.376 0.376> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.188 -0.376 0.376> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.376 -0.376> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.188 0.376 -0.376> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.376 0.376 -0.376> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.376 0.376 0.188> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.188 0.376 0.188> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.376 0.188> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.188 0.376 0.188> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.376 0.376 0.188> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.376 0.188 0.188> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.188 0.188 0.188> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.188 0.188> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.188 0.188 0.188> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.376 -0.188 -0.188> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.376 0.000 0.188> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.188 0.000 0.188> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.188> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.188 0.000 -0.188> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.376 0.000 -0.188> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.376 -0.188 0.188> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.188 -0.188 0.188> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.188 -0.188> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.188 0.188 -0.188> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.376 0.188 -0.188> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.376 -0.376 0.188> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.188 0.376 -0.188> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.376 -0.188> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.188 0.376 -0.188> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.376 0.376 -0.188> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.376 0.376 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.188 0.376 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.376 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.188 0.376 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.376 -0.376 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.376 0.188 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.188 0.188 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.188 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.188 -0.188 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.376 -0.188 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.376 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.188 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 70.000 fft= 28x 28x 28( 8385 waves 4193 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2955 waves 1478 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2953 waves 1477 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 15 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 16 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 17 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 18 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 19 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 20 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 21 cutoff= 35.000 fft= 28x 28x 28( 2954 waves 1477 per task) wavefnc 22 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 23 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 24 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 25 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 26 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 27 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 28 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 29 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 30 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 31 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 32 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 33 cutoff= 35.000 fft= 28x 28x 28( 2942 waves 1471 per task) wavefnc 34 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 35 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 36 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 37 cutoff= 35.000 fft= 28x 28x 28( 2942 waves 1471 per task) wavefnc 38 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 39 cutoff= 35.000 fft= 28x 28x 28( 2939 waves 1470 per task) wavefnc 40 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 41 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 42 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 43 cutoff= 35.000 fft= 28x 28x 28( 2943 waves 1472 per task) wavefnc 44 cutoff= 35.000 fft= 28x 28x 28( 2944 waves 1472 per task) wavefnc 45 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 46 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 47 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 48 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 49 cutoff= 35.000 fft= 28x 28x 28( 2949 waves 1475 per task) wavefnc 50 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 51 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 52 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 53 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 54 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 55 cutoff= 35.000 fft= 28x 28x 28( 2952 waves 1476 per task) wavefnc 56 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 57 cutoff= 35.000 fft= 28x 28x 28( 2943 waves 1472 per task) wavefnc 58 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 59 cutoff= 35.000 fft= 28x 28x 28( 2943 waves 1472 per task) wavefnc 60 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 1474 per task) wavefnc 61 cutoff= 35.000 fft= 28x 28x 28( 2918 waves 1459 per task) wavefnc 62 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 1475 per task) wavefnc 63 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 1473 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Fri Aug 27 10:58:58 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562339428E+02 -0.16169E-07 0.23261E-06 20 -0.4562339429E+02 -0.10618E-07 0.29087E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Fri Aug 27 11:00:28 2010 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562339429E+02 ( -0.57029E+01/ion) total orbital energy: 0.5454739027E+01 ( 0.34092E+00/electron) hartree energy : 0.3812922442E+01 ( 0.23831E+00/electron) exc-corr energy : -0.1434400090E+02 ( -0.89650E+00/electron) ion-ion energy : -0.5162355214E+02 ( -0.64529E+01/ion) K.S. kinetic energy : 0.3293444033E+02 ( 0.20584E+01/electron) K.S. V_l energy : -0.1601258958E+02 ( -0.10008E+01/electron) K.S. V_nl energy : -0.3906144384E+00 ( -0.24413E-01/electron) K.S. V_Hart energy : 0.7625844884E+01 ( 0.47662E+00/electron) K.S. V_xc energy : -0.1870234217E+02 ( -0.11689E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8343758396E+00 Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.376 0.376 0.376> orbital energies: 0.4046904E+00 ( 11.012eV) occ=1.000 0.4046848E+00 ( 11.012eV) occ=1.000 0.3799762E+00 ( 10.340eV) occ=1.000 0.3799754E+00 ( 10.340eV) occ=1.000 0.3799065E+00 ( 10.338eV) occ=1.000 0.3652607E+00 ( 9.939eV) occ=1.000 0.3652600E+00 ( 9.939eV) occ=1.000 0.3652585E+00 ( 9.939eV) occ=1.000 0.8000486E-01 ( 2.177eV) occ=1.000 0.2638512E-01 ( 0.718eV) occ=1.000 0.2638502E-01 ( 0.718eV) occ=1.000 0.2638374E-01 ( 0.718eV) occ=1.000 -0.7865069E-01 ( -2.140eV) occ=1.000 -0.7865458E-01 ( -2.140eV) occ=1.000 -0.7865561E-01 ( -2.140eV) occ=1.000 -0.1340329E+00 ( -3.647eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.188 0.376 0.376> orbital energies: 0.4226119E+00 ( 11.500eV) occ=1.000 0.3663275E+00 ( 9.968eV) occ=1.000 0.3663253E+00 ( 9.968eV) occ=1.000 0.3593919E+00 ( 9.780eV) occ=1.000 0.3580050E+00 ( 9.742eV) occ=1.000 0.3053425E+00 ( 8.309eV) occ=1.000 0.3053394E+00 ( 8.309eV) occ=1.000 0.2669388E+00 ( 7.264eV) occ=1.000 0.1627634E+00 ( 4.429eV) occ=1.000 0.1019940E+00 ( 2.775eV) occ=1.000 0.1019917E+00 ( 2.775eV) occ=1.000 0.5080891E-01 ( 1.383eV) occ=1.000 -0.5445184E-01 ( -1.482eV) occ=1.000 -0.1082116E+00 ( -2.945eV) occ=1.000 -0.1082151E+00 ( -2.945eV) occ=1.000 -0.1722374E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.376 0.376> orbital energies: 0.4286638E+00 ( 11.665eV) occ=1.000 0.3617760E+00 ( 9.845eV) occ=1.000 0.3617731E+00 ( 9.844eV) occ=1.000 0.3515105E+00 ( 9.565eV) occ=1.000 0.2796490E+00 ( 7.610eV) occ=1.000 0.2458074E+00 ( 6.689eV) occ=1.000 0.2239200E+00 ( 6.093eV) occ=1.000 0.2239186E+00 ( 6.093eV) occ=1.000 0.1833299E+00 ( 4.989eV) occ=1.000 0.1833297E+00 ( 4.989eV) occ=1.000 0.1729017E+00 ( 4.705eV) occ=1.000 0.1290468E+00 ( 3.512eV) occ=1.000 -0.5969205E-01 ( -1.624eV) occ=1.000 -0.1200459E+00 ( -3.267eV) occ=1.000 -0.1200472E+00 ( -3.267eV) occ=1.000 -0.1853561E+00 ( -5.044eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.188 0.376 0.376> orbital energies: 0.4226118E+00 ( 11.500eV) occ=1.000 0.3663285E+00 ( 9.968eV) occ=1.000 0.3663244E+00 ( 9.968eV) occ=1.000 0.3593920E+00 ( 9.780eV) occ=1.000 0.3580050E+00 ( 9.742eV) occ=1.000 0.3053433E+00 ( 8.309eV) occ=1.000 0.3053384E+00 ( 8.309eV) occ=1.000 0.2669389E+00 ( 7.264eV) occ=1.000 0.1627635E+00 ( 4.429eV) occ=1.000 0.1019950E+00 ( 2.775eV) occ=1.000 0.1019907E+00 ( 2.775eV) occ=1.000 0.5080895E-01 ( 1.383eV) occ=1.000 -0.5445195E-01 ( -1.482eV) occ=1.000 -0.1082129E+00 ( -2.945eV) occ=1.000 -0.1082139E+00 ( -2.945eV) occ=1.000 -0.1722374E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.376 0.376 0.376> orbital energies: 0.4046910E+00 ( 11.012eV) occ=1.000 0.4046842E+00 ( 11.012eV) occ=1.000 0.3799745E+00 ( 10.340eV) occ=1.000 0.3799685E+00 ( 10.340eV) occ=1.000 0.3799557E+00 ( 10.339eV) occ=1.000 0.3652666E+00 ( 9.939eV) occ=1.000 0.3652601E+00 ( 9.939eV) occ=1.000 0.3652552E+00 ( 9.939eV) occ=1.000 0.8000489E-01 ( 2.177eV) occ=1.000 0.2638576E-01 ( 0.718eV) occ=1.000 0.2638499E-01 ( 0.718eV) occ=1.000 0.2638493E-01 ( 0.718eV) occ=1.000 -0.7865029E-01 ( -2.140eV) occ=1.000 -0.7865466E-01 ( -2.140eV) occ=1.000 -0.7865676E-01 ( -2.140eV) occ=1.000 -0.1340328E+00 ( -3.647eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.376 0.188 0.376> orbital energies: 0.4226074E+00 ( 11.500eV) occ=1.000 0.3663230E+00 ( 9.968eV) occ=1.000 0.3663224E+00 ( 9.968eV) occ=1.000 0.3593821E+00 ( 9.779eV) occ=1.000 0.3580118E+00 ( 9.742eV) occ=1.000 0.3053482E+00 ( 8.309eV) occ=1.000 0.3053475E+00 ( 8.309eV) occ=1.000 0.2669415E+00 ( 7.264eV) occ=1.000 0.1627635E+00 ( 4.429eV) occ=1.000 0.1019942E+00 ( 2.775eV) occ=1.000 0.1019936E+00 ( 2.775eV) occ=1.000 0.5081059E-01 ( 1.383eV) occ=1.000 -0.5444615E-01 ( -1.482eV) occ=1.000 -0.1082171E+00 ( -2.945eV) occ=1.000 -0.1082176E+00 ( -2.945eV) occ=1.000 -0.1722373E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.188 0.188 0.376> orbital energies: 0.4213843E+00 ( 11.467eV) occ=1.000 0.3930122E+00 ( 10.694eV) occ=1.000 0.3383767E+00 ( 9.208eV) occ=1.000 0.3290915E+00 ( 8.955eV) occ=1.000 0.3035233E+00 ( 8.259eV) occ=1.000 0.3035173E+00 ( 8.259eV) occ=1.000 0.2427417E+00 ( 6.605eV) occ=1.000 0.2310335E+00 ( 6.287eV) occ=1.000 0.2310328E+00 ( 6.287eV) occ=1.000 0.1779231E+00 ( 4.842eV) occ=1.000 0.7048533E-01 ( 1.918eV) occ=1.000 0.7048346E-01 ( 1.918eV) occ=1.000 -0.2971160E-01 ( -0.809eV) occ=1.000 -0.2972027E-01 ( -0.809eV) occ=1.000 -0.1456200E+00 ( -3.963eV) occ=1.000 -0.2121511E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.188 0.376> orbital energies: 0.4323613E+00 ( 11.765eV) occ=1.000 0.3456494E+00 ( 9.406eV) occ=1.000 0.3415320E+00 ( 9.294eV) occ=1.000 0.3174088E+00 ( 8.637eV) occ=1.000 0.2864495E+00 ( 7.795eV) occ=1.000 0.2864028E+00 ( 7.793eV) occ=1.000 0.2646970E+00 ( 7.203eV) occ=1.000 0.2429835E+00 ( 6.612eV) occ=1.000 0.1929144E+00 ( 5.250eV) occ=1.000 0.1552266E+00 ( 4.224eV) occ=1.000 0.1291348E+00 ( 3.514eV) occ=1.000 0.8891286E-01 ( 2.419eV) occ=1.000 0.1033541E-01 ( 0.281eV) occ=1.000 -0.3419206E-01 ( -0.930eV) occ=1.000 -0.1585046E+00 ( -4.313eV) occ=1.000 -0.2256531E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.188 0.188 0.376> orbital energies: 0.4213823E+00 ( 11.466eV) occ=1.000 0.3930107E+00 ( 10.694eV) occ=1.000 0.3383720E+00 ( 9.208eV) occ=1.000 0.3290900E+00 ( 8.955eV) occ=1.000 0.3035257E+00 ( 8.259eV) occ=1.000 0.3035216E+00 ( 8.259eV) occ=1.000 0.2427434E+00 ( 6.605eV) occ=1.000 0.2310334E+00 ( 6.287eV) occ=1.000 0.2310307E+00 ( 6.287eV) occ=1.000 0.1779270E+00 ( 4.842eV) occ=1.000 0.7048533E-01 ( 1.918eV) occ=1.000 0.7048351E-01 ( 1.918eV) occ=1.000 -0.2971574E-01 ( -0.809eV) occ=1.000 -0.2971924E-01 ( -0.809eV) occ=1.000 -0.1456185E+00 ( -3.963eV) occ=1.000 -0.2121515E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.376 0.188 0.376> orbital energies: 0.4226069E+00 ( 11.500eV) occ=1.000 0.3663241E+00 ( 9.968eV) occ=1.000 0.3663203E+00 ( 9.968eV) occ=1.000 0.3593857E+00 ( 9.779eV) occ=1.000 0.3580098E+00 ( 9.742eV) occ=1.000 0.3053480E+00 ( 8.309eV) occ=1.000 0.3053432E+00 ( 8.309eV) occ=1.000 0.2669442E+00 ( 7.264eV) occ=1.000 0.1627648E+00 ( 4.429eV) occ=1.000 0.1019967E+00 ( 2.775eV) occ=1.000 0.1019928E+00 ( 2.775eV) occ=1.000 0.5081085E-01 ( 1.383eV) occ=1.000 -0.5445178E-01 ( -1.482eV) occ=1.000 -0.1082138E+00 ( -2.945eV) occ=1.000 -0.1082166E+00 ( -2.945eV) occ=1.000 -0.1722380E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.376 0.000 0.376> orbital energies: 0.4286576E+00 ( 11.664eV) occ=1.000 0.3617708E+00 ( 9.844eV) occ=1.000 0.3617708E+00 ( 9.844eV) occ=1.000 0.3515015E+00 ( 9.565eV) occ=1.000 0.2796559E+00 ( 7.610eV) occ=1.000 0.2458085E+00 ( 6.689eV) occ=1.000 0.2239223E+00 ( 6.093eV) occ=1.000 0.2239223E+00 ( 6.093eV) occ=1.000 0.1833347E+00 ( 4.989eV) occ=1.000 0.1833347E+00 ( 4.989eV) occ=1.000 0.1729074E+00 ( 4.705eV) occ=1.000 0.1290489E+00 ( 3.512eV) occ=1.000 -0.5968973E-01 ( -1.624eV) occ=1.000 -0.1200509E+00 ( -3.267eV) occ=1.000 -0.1200509E+00 ( -3.267eV) occ=1.000 -0.1853554E+00 ( -5.044eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.188 0.000 0.376> orbital energies: 0.4323584E+00 ( 11.765eV) occ=1.000 0.3456551E+00 ( 9.406eV) occ=1.000 0.3415288E+00 ( 9.294eV) occ=1.000 0.3174085E+00 ( 8.637eV) occ=1.000 0.2864401E+00 ( 7.794eV) occ=1.000 0.2864037E+00 ( 7.794eV) occ=1.000 0.2646934E+00 ( 7.203eV) occ=1.000 0.2429868E+00 ( 6.612eV) occ=1.000 0.1929192E+00 ( 5.250eV) occ=1.000 0.1552300E+00 ( 4.224eV) occ=1.000 0.1291399E+00 ( 3.514eV) occ=1.000 0.8891462E-01 ( 2.420eV) occ=1.000 0.1033953E-01 ( 0.281eV) occ=1.000 -0.3419932E-01 ( -0.931eV) occ=1.000 -0.1585062E+00 ( -4.313eV) occ=1.000 -0.2256525E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.376> orbital energies: 0.3908430E+00 ( 10.635eV) occ=1.000 0.3823970E+00 ( 10.406eV) occ=1.000 0.3823927E+00 ( 10.406eV) occ=1.000 0.3203659E+00 ( 8.718eV) occ=1.000 0.3203614E+00 ( 8.718eV) occ=1.000 0.2806524E+00 ( 7.637eV) occ=1.000 0.1994717E+00 ( 5.428eV) occ=1.000 0.1994698E+00 ( 5.428eV) occ=1.000 0.1994688E+00 ( 5.428eV) occ=1.000 0.1994672E+00 ( 5.428eV) occ=1.000 0.5869759E-01 ( 1.597eV) occ=1.000 0.5869474E-01 ( 1.597eV) occ=1.000 0.5869094E-01 ( 1.597eV) occ=1.000 0.5868817E-01 ( 1.597eV) occ=1.000 -0.1715891E+00 ( -4.669eV) occ=1.000 -0.2392271E+00 ( -6.510eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.188 0.000 0.376> orbital energies: 0.4323584E+00 ( 11.765eV) occ=1.000 0.3456532E+00 ( 9.406eV) occ=1.000 0.3415297E+00 ( 9.294eV) occ=1.000 0.3174091E+00 ( 8.637eV) occ=1.000 0.2864428E+00 ( 7.795eV) occ=1.000 0.2864050E+00 ( 7.794eV) occ=1.000 0.2646933E+00 ( 7.203eV) occ=1.000 0.2429850E+00 ( 6.612eV) occ=1.000 0.1929196E+00 ( 5.250eV) occ=1.000 0.1552297E+00 ( 4.224eV) occ=1.000 0.1291370E+00 ( 3.514eV) occ=1.000 0.8891690E-01 ( 2.420eV) occ=1.000 0.1033510E-01 ( 0.281eV) occ=1.000 -0.3419624E-01 ( -0.931eV) occ=1.000 -0.1585051E+00 ( -4.313eV) occ=1.000 -0.2256533E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.376 0.000 -0.376> orbital energies: 0.4286585E+00 ( 11.664eV) occ=1.000 0.3617698E+00 ( 9.844eV) occ=1.000 0.3617697E+00 ( 9.844eV) occ=1.000 0.3515042E+00 ( 9.565eV) occ=1.000 0.2796539E+00 ( 7.610eV) occ=1.000 0.2458093E+00 ( 6.689eV) occ=1.000 0.2239236E+00 ( 6.093eV) occ=1.000 0.2239236E+00 ( 6.093eV) occ=1.000 0.1833331E+00 ( 4.989eV) occ=1.000 0.1833331E+00 ( 4.989eV) occ=1.000 0.1729066E+00 ( 4.705eV) occ=1.000 0.1290505E+00 ( 3.512eV) occ=1.000 -0.5969316E-01 ( -1.624eV) occ=1.000 -0.1200487E+00 ( -3.267eV) occ=1.000 -0.1200487E+00 ( -3.267eV) occ=1.000 -0.1853569E+00 ( -5.044eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.376 -0.188 0.376> orbital energies: 0.4226037E+00 ( 11.500eV) occ=1.000 0.3663241E+00 ( 9.968eV) occ=1.000 0.3663235E+00 ( 9.968eV) occ=1.000 0.3593846E+00 ( 9.779eV) occ=1.000 0.3580057E+00 ( 9.742eV) occ=1.000 0.3053453E+00 ( 8.309eV) occ=1.000 0.3053446E+00 ( 8.309eV) occ=1.000 0.2669458E+00 ( 7.264eV) occ=1.000 0.1627691E+00 ( 4.429eV) occ=1.000 0.1019961E+00 ( 2.775eV) occ=1.000 0.1019955E+00 ( 2.775eV) occ=1.000 0.5080999E-01 ( 1.383eV) occ=1.000 -0.5445111E-01 ( -1.482eV) occ=1.000 -0.1082175E+00 ( -2.945eV) occ=1.000 -0.1082180E+00 ( -2.945eV) occ=1.000 -0.1722354E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.188 -0.188 0.376> orbital energies: 0.4213816E+00 ( 11.466eV) occ=1.000 0.3930075E+00 ( 10.694eV) occ=1.000 0.3383744E+00 ( 9.208eV) occ=1.000 0.3290897E+00 ( 8.955eV) occ=1.000 0.3035226E+00 ( 8.259eV) occ=1.000 0.3035192E+00 ( 8.259eV) occ=1.000 0.2427472E+00 ( 6.606eV) occ=1.000 0.2310344E+00 ( 6.287eV) occ=1.000 0.2310302E+00 ( 6.287eV) occ=1.000 0.1779263E+00 ( 4.842eV) occ=1.000 0.7048834E-01 ( 1.918eV) occ=1.000 0.7048675E-01 ( 1.918eV) occ=1.000 -0.2971838E-01 ( -0.809eV) occ=1.000 -0.2971955E-01 ( -0.809eV) occ=1.000 -0.1456212E+00 ( -3.963eV) occ=1.000 -0.2121497E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.188 0.376> orbital energies: 0.4323615E+00 ( 11.765eV) occ=1.000 0.3456523E+00 ( 9.406eV) occ=1.000 0.3415306E+00 ( 9.294eV) occ=1.000 0.3174078E+00 ( 8.637eV) occ=1.000 0.2864457E+00 ( 7.795eV) occ=1.000 0.2864009E+00 ( 7.793eV) occ=1.000 0.2646970E+00 ( 7.203eV) occ=1.000 0.2429863E+00 ( 6.612eV) occ=1.000 0.1929138E+00 ( 5.249eV) occ=1.000 0.1552269E+00 ( 4.224eV) occ=1.000 0.1291391E+00 ( 3.514eV) occ=1.000 0.8890944E-01 ( 2.419eV) occ=1.000 0.1034186E-01 ( 0.281eV) occ=1.000 -0.3419652E-01 ( -0.931eV) occ=1.000 -0.1585062E+00 ( -4.313eV) occ=1.000 -0.2256521E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.188 0.188 -0.376> orbital energies: 0.4213842E+00 ( 11.467eV) occ=1.000 0.3930116E+00 ( 10.694eV) occ=1.000 0.3383771E+00 ( 9.208eV) occ=1.000 0.3290914E+00 ( 8.955eV) occ=1.000 0.3035206E+00 ( 8.259eV) occ=1.000 0.3035191E+00 ( 8.259eV) occ=1.000 0.2427423E+00 ( 6.605eV) occ=1.000 0.2310370E+00 ( 6.287eV) occ=1.000 0.2310293E+00 ( 6.287eV) occ=1.000 0.1779230E+00 ( 4.842eV) occ=1.000 0.7048573E-01 ( 1.918eV) occ=1.000 0.7048419E-01 ( 1.918eV) occ=1.000 -0.2971420E-01 ( -0.809eV) occ=1.000 -0.2971820E-01 ( -0.809eV) occ=1.000 -0.1456205E+00 ( -3.963eV) occ=1.000 -0.2121508E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.376 0.188 -0.376> orbital energies: 0.4226063E+00 ( 11.500eV) occ=1.000 0.3663243E+00 ( 9.968eV) occ=1.000 0.3663205E+00 ( 9.968eV) occ=1.000 0.3593861E+00 ( 9.779eV) occ=1.000 0.3580089E+00 ( 9.742eV) occ=1.000 0.3053475E+00 ( 8.309eV) occ=1.000 0.3053427E+00 ( 8.309eV) occ=1.000 0.2669448E+00 ( 7.264eV) occ=1.000 0.1627656E+00 ( 4.429eV) occ=1.000 0.1019970E+00 ( 2.776eV) occ=1.000 0.1019931E+00 ( 2.775eV) occ=1.000 0.5081078E-01 ( 1.383eV) occ=1.000 -0.5445257E-01 ( -1.482eV) occ=1.000 -0.1082139E+00 ( -2.945eV) occ=1.000 -0.1082166E+00 ( -2.945eV) occ=1.000 -0.1722377E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.376 -0.376 0.376> orbital energies: 0.4046861E+00 ( 11.012eV) occ=1.000 0.4046795E+00 ( 11.012eV) occ=1.000 0.3799621E+00 ( 10.339eV) occ=1.000 0.3799472E+00 ( 10.339eV) occ=1.000 0.3799148E+00 ( 10.338eV) occ=1.000 0.3652639E+00 ( 9.939eV) occ=1.000 0.3652614E+00 ( 9.939eV) occ=1.000 0.3652591E+00 ( 9.939eV) occ=1.000 0.8000830E-01 ( 2.177eV) occ=1.000 0.2638676E-01 ( 0.718eV) occ=1.000 0.2638596E-01 ( 0.718eV) occ=1.000 0.2638415E-01 ( 0.718eV) occ=1.000 -0.7865519E-01 ( -2.140eV) occ=1.000 -0.7865567E-01 ( -2.140eV) occ=1.000 -0.7865604E-01 ( -2.140eV) occ=1.000 -0.1340289E+00 ( -3.647eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.188 -0.376 0.376> orbital energies: 0.4226089E+00 ( 11.500eV) occ=1.000 0.3663286E+00 ( 9.968eV) occ=1.000 0.3663276E+00 ( 9.968eV) occ=1.000 0.3593895E+00 ( 9.780eV) occ=1.000 0.3580015E+00 ( 9.742eV) occ=1.000 0.3053417E+00 ( 8.309eV) occ=1.000 0.3053408E+00 ( 8.309eV) occ=1.000 0.2669394E+00 ( 7.264eV) occ=1.000 0.1627673E+00 ( 4.429eV) occ=1.000 0.1019941E+00 ( 2.775eV) occ=1.000 0.1019931E+00 ( 2.775eV) occ=1.000 0.5080779E-01 ( 1.383eV) occ=1.000 -0.5444879E-01 ( -1.482eV) occ=1.000 -0.1082163E+00 ( -2.945eV) occ=1.000 -0.1082175E+00 ( -2.945eV) occ=1.000 -0.1722344E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.376 -0.376> orbital energies: 0.4286626E+00 ( 11.665eV) occ=1.000 0.3617774E+00 ( 9.845eV) occ=1.000 0.3617746E+00 ( 9.844eV) occ=1.000 0.3515068E+00 ( 9.565eV) occ=1.000 0.2796519E+00 ( 7.610eV) occ=1.000 0.2458061E+00 ( 6.689eV) occ=1.000 0.2239180E+00 ( 6.093eV) occ=1.000 0.2239166E+00 ( 6.093eV) occ=1.000 0.1833322E+00 ( 4.989eV) occ=1.000 0.1833321E+00 ( 4.989eV) occ=1.000 0.1729029E+00 ( 4.705eV) occ=1.000 0.1290442E+00 ( 3.511eV) occ=1.000 -0.5968711E-01 ( -1.624eV) occ=1.000 -0.1200491E+00 ( -3.267eV) occ=1.000 -0.1200504E+00 ( -3.267eV) occ=1.000 -0.1853540E+00 ( -5.044eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.188 0.376 -0.376> orbital energies: 0.4226119E+00 ( 11.500eV) occ=1.000 0.3663277E+00 ( 9.968eV) occ=1.000 0.3663268E+00 ( 9.968eV) occ=1.000 0.3593874E+00 ( 9.780eV) occ=1.000 0.3580066E+00 ( 9.742eV) occ=1.000 0.3053440E+00 ( 8.309eV) occ=1.000 0.3053432E+00 ( 8.309eV) occ=1.000 0.2669358E+00 ( 7.264eV) occ=1.000 0.1627626E+00 ( 4.429eV) occ=1.000 0.1019925E+00 ( 2.775eV) occ=1.000 0.1019915E+00 ( 2.775eV) occ=1.000 0.5080836E-01 ( 1.383eV) occ=1.000 -0.5444473E-01 ( -1.482eV) occ=1.000 -0.1082159E+00 ( -2.945eV) occ=1.000 -0.1082172E+00 ( -2.945eV) occ=1.000 -0.1722360E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.376 0.376 -0.376> orbital energies: 0.4046903E+00 ( 11.012eV) occ=1.000 0.4046833E+00 ( 11.012eV) occ=1.000 0.3799744E+00 ( 10.340eV) occ=1.000 0.3799692E+00 ( 10.340eV) occ=1.000 0.3799557E+00 ( 10.339eV) occ=1.000 0.3652672E+00 ( 9.940eV) occ=1.000 0.3652615E+00 ( 9.939eV) occ=1.000 0.3652551E+00 ( 9.939eV) occ=1.000 0.8000541E-01 ( 2.177eV) occ=1.000 0.2638593E-01 ( 0.718eV) occ=1.000 0.2638584E-01 ( 0.718eV) occ=1.000 0.2638504E-01 ( 0.718eV) occ=1.000 -0.7865038E-01 ( -2.140eV) occ=1.000 -0.7865577E-01 ( -2.140eV) occ=1.000 -0.7865674E-01 ( -2.140eV) occ=1.000 -0.1340322E+00 ( -3.647eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.376 0.376 0.188> orbital energies: 0.4226120E+00 ( 11.500eV) occ=1.000 0.3663278E+00 ( 9.968eV) occ=1.000 0.3663251E+00 ( 9.968eV) occ=1.000 0.3593913E+00 ( 9.780eV) occ=1.000 0.3580054E+00 ( 9.742eV) occ=1.000 0.3053433E+00 ( 8.309eV) occ=1.000 0.3053395E+00 ( 8.309eV) occ=1.000 0.2669384E+00 ( 7.264eV) occ=1.000 0.1627632E+00 ( 4.429eV) occ=1.000 0.1019942E+00 ( 2.775eV) occ=1.000 0.1019913E+00 ( 2.775eV) occ=1.000 0.5080883E-01 ( 1.383eV) occ=1.000 -0.5445075E-01 ( -1.482eV) occ=1.000 -0.1082118E+00 ( -2.945eV) occ=1.000 -0.1082158E+00 ( -2.945eV) occ=1.000 -0.1722373E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.188 0.376 0.188> orbital energies: 0.4213874E+00 ( 11.467eV) occ=1.000 0.3930067E+00 ( 10.694eV) occ=1.000 0.3383672E+00 ( 9.208eV) occ=1.000 0.3290959E+00 ( 8.955eV) occ=1.000 0.3035249E+00 ( 8.259eV) occ=1.000 0.3035245E+00 ( 8.259eV) occ=1.000 0.2427421E+00 ( 6.605eV) occ=1.000 0.2310297E+00 ( 6.287eV) occ=1.000 0.2310290E+00 ( 6.287eV) occ=1.000 0.1779251E+00 ( 4.842eV) occ=1.000 0.7048407E-01 ( 1.918eV) occ=1.000 0.7048400E-01 ( 1.918eV) occ=1.000 -0.2971785E-01 ( -0.809eV) occ=1.000 -0.2971889E-01 ( -0.809eV) occ=1.000 -0.1456163E+00 ( -3.962eV) occ=1.000 -0.2121507E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.376 0.188> orbital energies: 0.4323633E+00 ( 11.765eV) occ=1.000 0.3456479E+00 ( 9.406eV) occ=1.000 0.3415333E+00 ( 9.294eV) occ=1.000 0.3174086E+00 ( 8.637eV) occ=1.000 0.2864470E+00 ( 7.795eV) occ=1.000 0.2863998E+00 ( 7.793eV) occ=1.000 0.2646949E+00 ( 7.203eV) occ=1.000 0.2429849E+00 ( 6.612eV) occ=1.000 0.1929165E+00 ( 5.250eV) occ=1.000 0.1552269E+00 ( 4.224eV) occ=1.000 0.1291337E+00 ( 3.514eV) occ=1.000 0.8891300E-01 ( 2.419eV) occ=1.000 0.1033427E-01 ( 0.281eV) occ=1.000 -0.3419485E-01 ( -0.930eV) occ=1.000 -0.1585024E+00 ( -4.313eV) occ=1.000 -0.2256523E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.188 0.376 0.188> orbital energies: 0.4213893E+00 ( 11.467eV) occ=1.000 0.3930080E+00 ( 10.694eV) occ=1.000 0.3383718E+00 ( 9.208eV) occ=1.000 0.3290973E+00 ( 8.955eV) occ=1.000 0.3035226E+00 ( 8.259eV) occ=1.000 0.3035203E+00 ( 8.259eV) occ=1.000 0.2427405E+00 ( 6.605eV) occ=1.000 0.2310325E+00 ( 6.287eV) occ=1.000 0.2310282E+00 ( 6.287eV) occ=1.000 0.1779213E+00 ( 4.842eV) occ=1.000 0.7048429E-01 ( 1.918eV) occ=1.000 0.7048406E-01 ( 1.918eV) occ=1.000 -0.2971371E-01 ( -0.809eV) occ=1.000 -0.2972019E-01 ( -0.809eV) occ=1.000 -0.1456179E+00 ( -3.962eV) occ=1.000 -0.2121503E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.376 0.376 0.188> orbital energies: 0.4226123E+00 ( 11.500eV) occ=1.000 0.3663271E+00 ( 9.968eV) occ=1.000 0.3663268E+00 ( 9.968eV) occ=1.000 0.3593876E+00 ( 9.780eV) occ=1.000 0.3580072E+00 ( 9.742eV) occ=1.000 0.3053437E+00 ( 8.309eV) occ=1.000 0.3053436E+00 ( 8.309eV) occ=1.000 0.2669357E+00 ( 7.264eV) occ=1.000 0.1627620E+00 ( 4.429eV) occ=1.000 0.1019920E+00 ( 2.775eV) occ=1.000 0.1019917E+00 ( 2.775eV) occ=1.000 0.5080853E-01 ( 1.383eV) occ=1.000 -0.5444505E-01 ( -1.482eV) occ=1.000 -0.1082152E+00 ( -2.945eV) occ=1.000 -0.1082169E+00 ( -2.945eV) occ=1.000 -0.1722365E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.376 0.188 0.188> orbital energies: 0.4213847E+00 ( 11.467eV) occ=1.000 0.3930124E+00 ( 10.694eV) occ=1.000 0.3383775E+00 ( 9.208eV) occ=1.000 0.3290918E+00 ( 8.955eV) occ=1.000 0.3035225E+00 ( 8.259eV) occ=1.000 0.3035168E+00 ( 8.259eV) occ=1.000 0.2427413E+00 ( 6.605eV) occ=1.000 0.2310334E+00 ( 6.287eV) occ=1.000 0.2310333E+00 ( 6.287eV) occ=1.000 0.1779224E+00 ( 4.842eV) occ=1.000 0.7048528E-01 ( 1.918eV) occ=1.000 0.7048348E-01 ( 1.918eV) occ=1.000 -0.2971182E-01 ( -0.809eV) occ=1.000 -0.2971945E-01 ( -0.809eV) occ=1.000 -0.1456203E+00 ( -3.963eV) occ=1.000 -0.2121511E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.188 0.188 0.188> orbital energies: 0.4534447E+00 ( 12.339eV) occ=1.000 0.4534398E+00 ( 12.339eV) occ=1.000 0.3225692E+00 ( 8.778eV) occ=1.000 0.3025808E+00 ( 8.234eV) occ=1.000 0.3025799E+00 ( 8.234eV) occ=1.000 0.3025700E+00 ( 8.233eV) occ=1.000 0.2233023E+00 ( 6.076eV) occ=1.000 0.2232984E+00 ( 6.076eV) occ=1.000 0.2232982E+00 ( 6.076eV) occ=1.000 0.1256546E+00 ( 3.419eV) occ=1.000 0.1256535E+00 ( 3.419eV) occ=1.000 0.1256534E+00 ( 3.419eV) occ=1.000 -0.5675406E-01 ( -1.544eV) occ=1.000 -0.5675997E-01 ( -1.545eV) occ=1.000 -0.5676043E-01 ( -1.545eV) occ=1.000 -0.2529675E+00 ( -6.884eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.188 0.188> orbital energies: 0.4850601E+00 ( 13.199eV) occ=1.000 0.4160898E+00 ( 11.322eV) occ=1.000 0.3949213E+00 ( 10.746eV) occ=1.000 0.2901904E+00 ( 7.897eV) occ=1.000 0.2678287E+00 ( 7.288eV) occ=1.000 0.2678259E+00 ( 7.288eV) occ=1.000 0.2499377E+00 ( 6.801eV) occ=1.000 0.2499337E+00 ( 6.801eV) occ=1.000 0.1751636E+00 ( 4.766eV) occ=1.000 0.1530400E+00 ( 4.164eV) occ=1.000 0.1530349E+00 ( 4.164eV) occ=1.000 0.5652750E-01 ( 1.538eV) occ=1.000 0.3496236E-01 ( 0.951eV) occ=1.000 -0.6786270E-01 ( -1.847eV) occ=1.000 -0.6786649E-01 ( -1.847eV) occ=1.000 -0.2667000E+00 ( -7.257eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.188 0.188 0.188> orbital energies: 0.4534446E+00 ( 12.339eV) occ=1.000 0.4534398E+00 ( 12.339eV) occ=1.000 0.3225692E+00 ( 8.778eV) occ=1.000 0.3025808E+00 ( 8.234eV) occ=1.000 0.3025753E+00 ( 8.234eV) occ=1.000 0.3025744E+00 ( 8.234eV) occ=1.000 0.2233014E+00 ( 6.076eV) occ=1.000 0.2232991E+00 ( 6.076eV) occ=1.000 0.2232981E+00 ( 6.076eV) occ=1.000 0.1256546E+00 ( 3.419eV) occ=1.000 0.1256538E+00 ( 3.419eV) occ=1.000 0.1256535E+00 ( 3.419eV) occ=1.000 -0.5675638E-01 ( -1.544eV) occ=1.000 -0.5675769E-01 ( -1.544eV) occ=1.000 -0.5676051E-01 ( -1.545eV) occ=1.000 -0.2529675E+00 ( -6.884eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.376 -0.188 -0.188> orbital energies: 0.4213847E+00 ( 11.467eV) occ=1.000 0.3930124E+00 ( 10.694eV) occ=1.000 0.3383776E+00 ( 9.208eV) occ=1.000 0.3290917E+00 ( 8.955eV) occ=1.000 0.3035205E+00 ( 8.259eV) occ=1.000 0.3035187E+00 ( 8.259eV) occ=1.000 0.2427414E+00 ( 6.605eV) occ=1.000 0.2310369E+00 ( 6.287eV) occ=1.000 0.2310298E+00 ( 6.287eV) occ=1.000 0.1779224E+00 ( 4.842eV) occ=1.000 0.7048524E-01 ( 1.918eV) occ=1.000 0.7048365E-01 ( 1.918eV) occ=1.000 -0.2971418E-01 ( -0.809eV) occ=1.000 -0.2971715E-01 ( -0.809eV) occ=1.000 -0.1456204E+00 ( -3.963eV) occ=1.000 -0.2121510E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.376 0.000 0.188> orbital energies: 0.4323584E+00 ( 11.765eV) occ=1.000 0.3456551E+00 ( 9.406eV) occ=1.000 0.3415288E+00 ( 9.294eV) occ=1.000 0.3174085E+00 ( 8.637eV) occ=1.000 0.2864401E+00 ( 7.794eV) occ=1.000 0.2864037E+00 ( 7.794eV) occ=1.000 0.2646934E+00 ( 7.203eV) occ=1.000 0.2429868E+00 ( 6.612eV) occ=1.000 0.1929192E+00 ( 5.250eV) occ=1.000 0.1552300E+00 ( 4.224eV) occ=1.000 0.1291399E+00 ( 3.514eV) occ=1.000 0.8891462E-01 ( 2.420eV) occ=1.000 0.1033954E-01 ( 0.281eV) occ=1.000 -0.3419931E-01 ( -0.931eV) occ=1.000 -0.1585062E+00 ( -4.313eV) occ=1.000 -0.2256525E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.188 0.000 0.188> orbital energies: 0.4850563E+00 ( 13.199eV) occ=1.000 0.4160965E+00 ( 11.323eV) occ=1.000 0.3949206E+00 ( 10.746eV) occ=1.000 0.2901798E+00 ( 7.896eV) occ=1.000 0.2678324E+00 ( 7.288eV) occ=1.000 0.2678324E+00 ( 7.288eV) occ=1.000 0.2499310E+00 ( 6.801eV) occ=1.000 0.2499310E+00 ( 6.801eV) occ=1.000 0.1751639E+00 ( 4.766eV) occ=1.000 0.1530395E+00 ( 4.164eV) occ=1.000 0.1530395E+00 ( 4.164eV) occ=1.000 0.5653024E-01 ( 1.538eV) occ=1.000 0.3497053E-01 ( 0.952eV) occ=1.000 -0.6786751E-01 ( -1.847eV) occ=1.000 -0.6786753E-01 ( -1.847eV) occ=1.000 -0.2666998E+00 ( -7.257eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.188> orbital energies: 0.4714480E+00 ( 12.829eV) occ=1.000 0.4570206E+00 ( 12.436eV) occ=1.000 0.4570160E+00 ( 12.436eV) occ=1.000 0.2809430E+00 ( 7.645eV) occ=1.000 0.2809382E+00 ( 7.645eV) occ=1.000 0.2413454E+00 ( 6.567eV) occ=1.000 0.2413402E+00 ( 6.567eV) occ=1.000 0.2413395E+00 ( 6.567eV) occ=1.000 0.2413358E+00 ( 6.567eV) occ=1.000 0.1561837E+00 ( 4.250eV) occ=1.000 0.4063999E-01 ( 1.106eV) occ=1.000 0.4063601E-01 ( 1.106eV) occ=1.000 0.4063482E-01 ( 1.106eV) occ=1.000 0.4063037E-01 ( 1.106eV) occ=1.000 -0.7980778E-01 ( -2.172eV) occ=1.000 -0.2804879E+00 ( -7.633eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.188 0.000 -0.188> orbital energies: 0.4850565E+00 ( 13.199eV) occ=1.000 0.4160945E+00 ( 11.323eV) occ=1.000 0.3949206E+00 ( 10.746eV) occ=1.000 0.2901839E+00 ( 7.896eV) occ=1.000 0.2678344E+00 ( 7.288eV) occ=1.000 0.2678341E+00 ( 7.288eV) occ=1.000 0.2499471E+00 ( 6.801eV) occ=1.000 0.2499393E+00 ( 6.801eV) occ=1.000 0.1751621E+00 ( 4.766eV) occ=1.000 0.1530370E+00 ( 4.164eV) occ=1.000 0.1530369E+00 ( 4.164eV) occ=1.000 0.5653243E-01 ( 1.538eV) occ=1.000 0.3496668E-01 ( 0.951eV) occ=1.000 -0.6786596E-01 ( -1.847eV) occ=1.000 -0.6786599E-01 ( -1.847eV) occ=1.000 -0.2667002E+00 ( -7.257eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.376 0.000 -0.188> orbital energies: 0.4323584E+00 ( 11.765eV) occ=1.000 0.3456532E+00 ( 9.406eV) occ=1.000 0.3415297E+00 ( 9.294eV) occ=1.000 0.3174091E+00 ( 8.637eV) occ=1.000 0.2864428E+00 ( 7.795eV) occ=1.000 0.2864050E+00 ( 7.794eV) occ=1.000 0.2646933E+00 ( 7.203eV) occ=1.000 0.2429850E+00 ( 6.612eV) occ=1.000 0.1929196E+00 ( 5.250eV) occ=1.000 0.1552297E+00 ( 4.224eV) occ=1.000 0.1291370E+00 ( 3.514eV) occ=1.000 0.8891690E-01 ( 2.420eV) occ=1.000 0.1033510E-01 ( 0.281eV) occ=1.000 -0.3419622E-01 ( -0.931eV) occ=1.000 -0.1585051E+00 ( -4.313eV) occ=1.000 -0.2256533E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.376 -0.188 0.188> orbital energies: 0.4213811E+00 ( 11.466eV) occ=1.000 0.3930073E+00 ( 10.694eV) occ=1.000 0.3383735E+00 ( 9.208eV) occ=1.000 0.3290894E+00 ( 8.955eV) occ=1.000 0.3035234E+00 ( 8.259eV) occ=1.000 0.3035197E+00 ( 8.259eV) occ=1.000 0.2427476E+00 ( 6.606eV) occ=1.000 0.2310339E+00 ( 6.287eV) occ=1.000 0.2310303E+00 ( 6.287eV) occ=1.000 0.1779270E+00 ( 4.842eV) occ=1.000 0.7048838E-01 ( 1.918eV) occ=1.000 0.7048673E-01 ( 1.918eV) occ=1.000 -0.2971816E-01 ( -0.809eV) occ=1.000 -0.2972035E-01 ( -0.809eV) occ=1.000 -0.1456209E+00 ( -3.963eV) occ=1.000 -0.2121498E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.188 -0.188 0.188> orbital energies: 0.4534416E+00 ( 12.339eV) occ=1.000 0.4534368E+00 ( 12.339eV) occ=1.000 0.3225750E+00 ( 8.778eV) occ=1.000 0.3025765E+00 ( 8.234eV) occ=1.000 0.3025757E+00 ( 8.234eV) occ=1.000 0.3025712E+00 ( 8.233eV) occ=1.000 0.2232999E+00 ( 6.076eV) occ=1.000 0.2232970E+00 ( 6.076eV) occ=1.000 0.2232968E+00 ( 6.076eV) occ=1.000 0.1256591E+00 ( 3.419eV) occ=1.000 0.1256591E+00 ( 3.419eV) occ=1.000 0.1256589E+00 ( 3.419eV) occ=1.000 -0.5675807E-01 ( -1.544eV) occ=1.000 -0.5676120E-01 ( -1.545eV) occ=1.000 -0.5676163E-01 ( -1.545eV) occ=1.000 -0.2529666E+00 ( -6.884eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.188 -0.188> orbital energies: 0.4850650E+00 ( 13.199eV) occ=1.000 0.4160946E+00 ( 11.323eV) occ=1.000 0.3949248E+00 ( 10.747eV) occ=1.000 0.2901846E+00 ( 7.896eV) occ=1.000 0.2678267E+00 ( 7.288eV) occ=1.000 0.2678233E+00 ( 7.288eV) occ=1.000 0.2499369E+00 ( 6.801eV) occ=1.000 0.2499174E+00 ( 6.801eV) occ=1.000 0.1751661E+00 ( 4.767eV) occ=1.000 0.1530438E+00 ( 4.165eV) occ=1.000 0.1530387E+00 ( 4.164eV) occ=1.000 0.5652422E-01 ( 1.538eV) occ=1.000 0.3496803E-01 ( 0.952eV) occ=1.000 -0.6786492E-01 ( -1.847eV) occ=1.000 -0.6786869E-01 ( -1.847eV) occ=1.000 -0.2666984E+00 ( -7.257eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.188 0.188 -0.188> orbital energies: 0.4534441E+00 ( 12.339eV) occ=1.000 0.4534393E+00 ( 12.339eV) occ=1.000 0.3225701E+00 ( 8.778eV) occ=1.000 0.3025801E+00 ( 8.234eV) occ=1.000 0.3025747E+00 ( 8.234eV) occ=1.000 0.3025746E+00 ( 8.234eV) occ=1.000 0.2233010E+00 ( 6.076eV) occ=1.000 0.2232988E+00 ( 6.076eV) occ=1.000 0.2232979E+00 ( 6.076eV) occ=1.000 0.1256555E+00 ( 3.419eV) occ=1.000 0.1256545E+00 ( 3.419eV) occ=1.000 0.1256544E+00 ( 3.419eV) occ=1.000 -0.5675702E-01 ( -1.544eV) occ=1.000 -0.5675790E-01 ( -1.544eV) occ=1.000 -0.5676069E-01 ( -1.545eV) occ=1.000 -0.2529673E+00 ( -6.884eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.376 0.188 -0.188> orbital energies: 0.4213818E+00 ( 11.466eV) occ=1.000 0.3930099E+00 ( 10.694eV) occ=1.000 0.3383716E+00 ( 9.208eV) occ=1.000 0.3290896E+00 ( 8.955eV) occ=1.000 0.3035257E+00 ( 8.259eV) occ=1.000 0.3035220E+00 ( 8.259eV) occ=1.000 0.2427443E+00 ( 6.605eV) occ=1.000 0.2310336E+00 ( 6.287eV) occ=1.000 0.2310302E+00 ( 6.287eV) occ=1.000 0.1779276E+00 ( 4.842eV) occ=1.000 0.7048582E-01 ( 1.918eV) occ=1.000 0.7048406E-01 ( 1.918eV) occ=1.000 -0.2971678E-01 ( -0.809eV) occ=1.000 -0.2971925E-01 ( -0.809eV) occ=1.000 -0.1456186E+00 ( -3.963eV) occ=1.000 -0.2121513E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.376 -0.376 0.188> orbital energies: 0.4226087E+00 ( 11.500eV) occ=1.000 0.3663288E+00 ( 9.968eV) occ=1.000 0.3663272E+00 ( 9.968eV) occ=1.000 0.3593901E+00 ( 9.780eV) occ=1.000 0.3580012E+00 ( 9.742eV) occ=1.000 0.3053416E+00 ( 8.309eV) occ=1.000 0.3053400E+00 ( 8.309eV) occ=1.000 0.2669399E+00 ( 7.264eV) occ=1.000 0.1627675E+00 ( 4.429eV) occ=1.000 0.1019945E+00 ( 2.775eV) occ=1.000 0.1019929E+00 ( 2.775eV) occ=1.000 0.5080790E-01 ( 1.383eV) occ=1.000 -0.5444990E-01 ( -1.482eV) occ=1.000 -0.1082161E+00 ( -2.945eV) occ=1.000 -0.1082168E+00 ( -2.945eV) occ=1.000 -0.1722346E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.188 0.376 -0.188> orbital energies: 0.4213867E+00 ( 11.467eV) occ=1.000 0.3930034E+00 ( 10.694eV) occ=1.000 0.3383696E+00 ( 9.208eV) occ=1.000 0.3290955E+00 ( 8.955eV) occ=1.000 0.3035221E+00 ( 8.259eV) occ=1.000 0.3035218E+00 ( 8.259eV) occ=1.000 0.2427460E+00 ( 6.606eV) occ=1.000 0.2310299E+00 ( 6.287eV) occ=1.000 0.2310292E+00 ( 6.287eV) occ=1.000 0.1779245E+00 ( 4.842eV) occ=1.000 0.7048725E-01 ( 1.918eV) occ=1.000 0.7048720E-01 ( 1.918eV) occ=1.000 -0.2971937E-01 ( -0.809eV) occ=1.000 -0.2972038E-01 ( -0.809eV) occ=1.000 -0.1456191E+00 ( -3.963eV) occ=1.000 -0.2121489E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.376 -0.188> orbital energies: 0.4323635E+00 ( 11.765eV) occ=1.000 0.3456507E+00 ( 9.406eV) occ=1.000 0.3415319E+00 ( 9.294eV) occ=1.000 0.3174075E+00 ( 8.637eV) occ=1.000 0.2864433E+00 ( 7.795eV) occ=1.000 0.2863979E+00 ( 7.793eV) occ=1.000 0.2646949E+00 ( 7.203eV) occ=1.000 0.2429877E+00 ( 6.612eV) occ=1.000 0.1929159E+00 ( 5.250eV) occ=1.000 0.1552273E+00 ( 4.224eV) occ=1.000 0.1291381E+00 ( 3.514eV) occ=1.000 0.8890958E-01 ( 2.419eV) occ=1.000 0.1034071E-01 ( 0.281eV) occ=1.000 -0.3419931E-01 ( -0.931eV) occ=1.000 -0.1585040E+00 ( -4.313eV) occ=1.000 -0.2256513E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.188 0.376 -0.188> orbital energies: 0.4213892E+00 ( 11.467eV) occ=1.000 0.3930075E+00 ( 10.694eV) occ=1.000 0.3383722E+00 ( 9.208eV) occ=1.000 0.3290972E+00 ( 8.955eV) occ=1.000 0.3035221E+00 ( 8.259eV) occ=1.000 0.3035199E+00 ( 8.259eV) occ=1.000 0.2427411E+00 ( 6.605eV) occ=1.000 0.2310325E+00 ( 6.287eV) occ=1.000 0.2310282E+00 ( 6.287eV) occ=1.000 0.1779213E+00 ( 4.842eV) occ=1.000 0.7048478E-01 ( 1.918eV) occ=1.000 0.7048458E-01 ( 1.918eV) occ=1.000 -0.2971396E-01 ( -0.809eV) occ=1.000 -0.2972042E-01 ( -0.809eV) occ=1.000 -0.1456184E+00 ( -3.963eV) occ=1.000 -0.2121500E+00 ( -5.773eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.376 0.376 -0.188> orbital energies: 0.4226113E+00 ( 11.500eV) occ=1.000 0.3663290E+00 ( 9.968eV) occ=1.000 0.3663243E+00 ( 9.968eV) occ=1.000 0.3593917E+00 ( 9.780eV) occ=1.000 0.3580044E+00 ( 9.742eV) occ=1.000 0.3053436E+00 ( 8.309eV) occ=1.000 0.3053381E+00 ( 8.309eV) occ=1.000 0.2669391E+00 ( 7.264eV) occ=1.000 0.1627641E+00 ( 4.429eV) occ=1.000 0.1019955E+00 ( 2.775eV) occ=1.000 0.1019906E+00 ( 2.775eV) occ=1.000 0.5080880E-01 ( 1.383eV) occ=1.000 -0.5445165E-01 ( -1.482eV) occ=1.000 -0.1082131E+00 ( -2.945eV) occ=1.000 -0.1082146E+00 ( -2.945eV) occ=1.000 -0.1722369E+00 ( -4.687eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.376 0.376 0.000> orbital energies: 0.4286637E+00 ( 11.665eV) occ=1.000 0.3617761E+00 ( 9.845eV) occ=1.000 0.3617733E+00 ( 9.844eV) occ=1.000 0.3515100E+00 ( 9.565eV) occ=1.000 0.2796494E+00 ( 7.610eV) occ=1.000 0.2458072E+00 ( 6.689eV) occ=1.000 0.2239197E+00 ( 6.093eV) occ=1.000 0.2239184E+00 ( 6.093eV) occ=1.000 0.1833302E+00 ( 4.989eV) occ=1.000 0.1833301E+00 ( 4.989eV) occ=1.000 0.1729018E+00 ( 4.705eV) occ=1.000 0.1290464E+00 ( 3.512eV) occ=1.000 -0.5969138E-01 ( -1.624eV) occ=1.000 -0.1200463E+00 ( -3.267eV) occ=1.000 -0.1200476E+00 ( -3.267eV) occ=1.000 -0.1853558E+00 ( -5.044eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.188 0.376 0.000> orbital energies: 0.4323634E+00 ( 11.765eV) occ=1.000 0.3456482E+00 ( 9.406eV) occ=1.000 0.3415331E+00 ( 9.294eV) occ=1.000 0.3174084E+00 ( 8.637eV) occ=1.000 0.2864465E+00 ( 7.795eV) occ=1.000 0.2863996E+00 ( 7.793eV) occ=1.000 0.2646948E+00 ( 7.203eV) occ=1.000 0.2429853E+00 ( 6.612eV) occ=1.000 0.1929165E+00 ( 5.250eV) occ=1.000 0.1552270E+00 ( 4.224eV) occ=1.000 0.1291344E+00 ( 3.514eV) occ=1.000 0.8891255E-01 ( 2.419eV) occ=1.000 0.1033514E-01 ( 0.281eV) occ=1.000 -0.3419548E-01 ( -0.931eV) occ=1.000 -0.1585027E+00 ( -4.313eV) occ=1.000 -0.2256522E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.376 0.000> orbital energies: 0.3908497E+00 ( 10.636eV) occ=1.000 0.3823928E+00 ( 10.406eV) occ=1.000 0.3823894E+00 ( 10.405eV) occ=1.000 0.3203610E+00 ( 8.718eV) occ=1.000 0.3203569E+00 ( 8.717eV) occ=1.000 0.2806598E+00 ( 7.637eV) occ=1.000 0.1994703E+00 ( 5.428eV) occ=1.000 0.1994701E+00 ( 5.428eV) occ=1.000 0.1994685E+00 ( 5.428eV) occ=1.000 0.1994684E+00 ( 5.428eV) occ=1.000 0.5869437E-01 ( 1.597eV) occ=1.000 0.5869431E-01 ( 1.597eV) occ=1.000 0.5868761E-01 ( 1.597eV) occ=1.000 0.5868758E-01 ( 1.597eV) occ=1.000 -0.1715867E+00 ( -4.669eV) occ=1.000 -0.2392260E+00 ( -6.510eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.188 0.376 0.000> orbital energies: 0.4323634E+00 ( 11.765eV) occ=1.000 0.3456503E+00 ( 9.406eV) occ=1.000 0.3415321E+00 ( 9.294eV) occ=1.000 0.3174077E+00 ( 8.637eV) occ=1.000 0.2864437E+00 ( 7.795eV) occ=1.000 0.2863982E+00 ( 7.793eV) occ=1.000 0.2646949E+00 ( 7.203eV) occ=1.000 0.2429873E+00 ( 6.612eV) occ=1.000 0.1929160E+00 ( 5.250eV) occ=1.000 0.1552273E+00 ( 4.224eV) occ=1.000 0.1291375E+00 ( 3.514eV) occ=1.000 0.8891007E-01 ( 2.419eV) occ=1.000 0.1033982E-01 ( 0.281eV) occ=1.000 -0.3419872E-01 ( -0.931eV) occ=1.000 -0.1585038E+00 ( -4.313eV) occ=1.000 -0.2256514E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.376 -0.376 0.000> orbital energies: 0.4286628E+00 ( 11.665eV) occ=1.000 0.3617772E+00 ( 9.845eV) occ=1.000 0.3617744E+00 ( 9.844eV) occ=1.000 0.3515072E+00 ( 9.565eV) occ=1.000 0.2796515E+00 ( 7.610eV) occ=1.000 0.2458063E+00 ( 6.689eV) occ=1.000 0.2239183E+00 ( 6.093eV) occ=1.000 0.2239169E+00 ( 6.093eV) occ=1.000 0.1833319E+00 ( 4.989eV) occ=1.000 0.1833318E+00 ( 4.989eV) occ=1.000 0.1729027E+00 ( 4.705eV) occ=1.000 0.1290446E+00 ( 3.512eV) occ=1.000 -0.5968779E-01 ( -1.624eV) occ=1.000 -0.1200487E+00 ( -3.267eV) occ=1.000 -0.1200500E+00 ( -3.267eV) occ=1.000 -0.1853543E+00 ( -5.044eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.376 0.188 0.000> orbital energies: 0.4323613E+00 ( 11.765eV) occ=1.000 0.3456498E+00 ( 9.406eV) occ=1.000 0.3415318E+00 ( 9.294eV) occ=1.000 0.3174087E+00 ( 8.637eV) occ=1.000 0.2864490E+00 ( 7.795eV) occ=1.000 0.2864026E+00 ( 7.793eV) occ=1.000 0.2646969E+00 ( 7.203eV) occ=1.000 0.2429838E+00 ( 6.612eV) occ=1.000 0.1929143E+00 ( 5.250eV) occ=1.000 0.1552266E+00 ( 4.224eV) occ=1.000 0.1291354E+00 ( 3.514eV) occ=1.000 0.8891241E-01 ( 2.419eV) occ=1.000 0.1033629E-01 ( 0.281eV) occ=1.000 -0.3419268E-01 ( -0.930eV) occ=1.000 -0.1585048E+00 ( -4.313eV) occ=1.000 -0.2256530E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.188 0.188 0.000> orbital energies: 0.4850601E+00 ( 13.199eV) occ=1.000 0.4160902E+00 ( 11.322eV) occ=1.000 0.3949212E+00 ( 10.746eV) occ=1.000 0.2901896E+00 ( 7.897eV) occ=1.000 0.2678272E+00 ( 7.288eV) occ=1.000 0.2678256E+00 ( 7.288eV) occ=1.000 0.2499337E+00 ( 6.801eV) occ=1.000 0.2499305E+00 ( 6.801eV) occ=1.000 0.1751639E+00 ( 4.766eV) occ=1.000 0.1530406E+00 ( 4.164eV) occ=1.000 0.1530353E+00 ( 4.164eV) occ=1.000 0.5652708E-01 ( 1.538eV) occ=1.000 0.3496315E-01 ( 0.951eV) occ=1.000 -0.6786300E-01 ( -1.847eV) occ=1.000 -0.6786684E-01 ( -1.847eV) occ=1.000 -0.2666999E+00 ( -7.257eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.188 0.000> orbital energies: 0.4714539E+00 ( 12.829eV) occ=1.000 0.4570163E+00 ( 12.436eV) occ=1.000 0.4570144E+00 ( 12.436eV) occ=1.000 0.2809375E+00 ( 7.645eV) occ=1.000 0.2809330E+00 ( 7.645eV) occ=1.000 0.2413445E+00 ( 6.567eV) occ=1.000 0.2413438E+00 ( 6.567eV) occ=1.000 0.2413399E+00 ( 6.567eV) occ=1.000 0.2413393E+00 ( 6.567eV) occ=1.000 0.1561909E+00 ( 4.250eV) occ=1.000 0.4063491E-01 ( 1.106eV) occ=1.000 0.4063475E-01 ( 1.106eV) occ=1.000 0.4063062E-01 ( 1.106eV) occ=1.000 0.4063040E-01 ( 1.106eV) occ=1.000 -0.7980366E-01 ( -2.172eV) occ=1.000 -0.2804876E+00 ( -7.633eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.188 -0.188 0.000> orbital energies: 0.4850650E+00 ( 13.199eV) occ=1.000 0.4160942E+00 ( 11.323eV) occ=1.000 0.3949249E+00 ( 10.747eV) occ=1.000 0.2901854E+00 ( 7.896eV) occ=1.000 0.2678270E+00 ( 7.288eV) occ=1.000 0.2678236E+00 ( 7.288eV) occ=1.000 0.2499370E+00 ( 6.801eV) occ=1.000 0.2499175E+00 ( 6.801eV) occ=1.000 0.1751657E+00 ( 4.767eV) occ=1.000 0.1530433E+00 ( 4.165eV) occ=1.000 0.1530381E+00 ( 4.164eV) occ=1.000 0.5652469E-01 ( 1.538eV) occ=1.000 0.3496727E-01 ( 0.952eV) occ=1.000 -0.6786462E-01 ( -1.847eV) occ=1.000 -0.6786841E-01 ( -1.847eV) occ=1.000 -0.2666984E+00 ( -7.257eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.376 -0.188 0.000> orbital energies: 0.4323614E+00 ( 11.765eV) occ=1.000 0.3456519E+00 ( 9.406eV) occ=1.000 0.3415308E+00 ( 9.294eV) occ=1.000 0.3174080E+00 ( 8.637eV) occ=1.000 0.2864462E+00 ( 7.795eV) occ=1.000 0.2864012E+00 ( 7.793eV) occ=1.000 0.2646970E+00 ( 7.203eV) occ=1.000 0.2429859E+00 ( 6.612eV) occ=1.000 0.1929138E+00 ( 5.249eV) occ=1.000 0.1552269E+00 ( 4.224eV) occ=1.000 0.1291385E+00 ( 3.514eV) occ=1.000 0.8890993E-01 ( 2.419eV) occ=1.000 0.1034097E-01 ( 0.281eV) occ=1.000 -0.3419592E-01 ( -0.931eV) occ=1.000 -0.1585060E+00 ( -4.313eV) occ=1.000 -0.2256522E+00 ( -6.140eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.376 0.000 0.000> orbital energies: 0.3908430E+00 ( 10.635eV) occ=1.000 0.3823976E+00 ( 10.406eV) occ=1.000 0.3823922E+00 ( 10.406eV) occ=1.000 0.3203666E+00 ( 8.718eV) occ=1.000 0.3203606E+00 ( 8.718eV) occ=1.000 0.2806524E+00 ( 7.637eV) occ=1.000 0.1994715E+00 ( 5.428eV) occ=1.000 0.1994700E+00 ( 5.428eV) occ=1.000 0.1994687E+00 ( 5.428eV) occ=1.000 0.1994673E+00 ( 5.428eV) occ=1.000 0.5869698E-01 ( 1.597eV) occ=1.000 0.5869420E-01 ( 1.597eV) occ=1.000 0.5869155E-01 ( 1.597eV) occ=1.000 0.5868875E-01 ( 1.597eV) occ=1.000 -0.1715891E+00 ( -4.669eV) occ=1.000 -0.2392271E+00 ( -6.510eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.188 0.000 0.000> orbital energies: 0.4714479E+00 ( 12.829eV) occ=1.000 0.4570208E+00 ( 12.436eV) occ=1.000 0.4570158E+00 ( 12.436eV) occ=1.000 0.2809438E+00 ( 7.645eV) occ=1.000 0.2809374E+00 ( 7.645eV) occ=1.000 0.2413447E+00 ( 6.567eV) occ=1.000 0.2413409E+00 ( 6.567eV) occ=1.000 0.2413395E+00 ( 6.567eV) occ=1.000 0.2413358E+00 ( 6.567eV) occ=1.000 0.1561837E+00 ( 4.250eV) occ=1.000 0.4063971E-01 ( 1.106eV) occ=1.000 0.4063629E-01 ( 1.106eV) occ=1.000 0.4063439E-01 ( 1.106eV) occ=1.000 0.4063086E-01 ( 1.106eV) occ=1.000 -0.7980780E-01 ( -2.172eV) occ=1.000 -0.2804879E+00 ( -7.633eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.5027974E+00 ( 13.682eV) occ=1.000 0.5027923E+00 ( 13.682eV) occ=1.000 0.5027917E+00 ( 13.682eV) occ=1.000 0.2675682E+00 ( 7.281eV) occ=1.000 0.2675673E+00 ( 7.281eV) occ=1.000 0.2675625E+00 ( 7.281eV) occ=1.000 0.2675617E+00 ( 7.281eV) occ=1.000 0.2675617E+00 ( 7.281eV) occ=1.000 0.2675571E+00 ( 7.281eV) occ=1.000 0.3203155E-01 ( 0.872eV) occ=1.000 0.3202917E-01 ( 0.872eV) occ=1.000 0.3202624E-01 ( 0.871eV) occ=1.000 0.3202578E-01 ( 0.871eV) occ=1.000 0.3202320E-01 ( 0.871eV) occ=1.000 0.3202269E-01 ( 0.871eV) occ=1.000 -0.2943373E+00 ( -8.009eV) occ=1.000 Total BAND energy : -0.4562339429E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 C ( 3.33916 3.33910 -3.33913 ) - fixed 2 C ( -0.00001 0.00001 3.33914 ) - fixed 3 C ( 0.00001 3.33910 0.00001 ) - fixed 4 C ( 3.33914 0.00001 -0.00001 ) - fixed 5 C ( -1.66957 -1.66956 -1.66957 ) - fixed 6 C ( 1.66958 1.66955 -1.66957 ) - fixed 7 C ( 1.66956 -1.66954 1.66956 ) - fixed 8 C ( -1.66957 1.66955 1.66958 ) - fixed Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00000 ) 4 C ( 0.00000 0.00000 0.00000 ) 5 C ( 0.00000 0.00000 0.00000 ) 6 C ( 0.00000 0.00000 0.00000 ) 7 C ( 0.00000 0.00000 0.00000 ) 8 C ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: C.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: C.cpp2 Generated formatted_stress_filename: ./perm/C.cpp2 ====================== = Stress calculation = ====================== ============= ke ============== S = ( -3.28771 0.00002 -0.00001 ) ( 0.00002 -3.28776 0.00002 ) ( -0.00001 0.00002 -3.28772 ) =================================================== |S| = 0.56945E+01 pressure = -.329E+01 au = -.967E+03 Mbar = -.967E+05 GPa = -.955E+09 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -0.19032 0.00001 -0.00001 ) ( 0.00001 -0.19031 0.00001 ) ( -0.00001 0.00001 -0.19032 ) =================================================== |S| = 0.32964E+00 pressure = -.190E+00 au = -.560E+02 Mbar = -.560E+04 GPa = -.553E+08 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( 0.11916 -0.00002 0.00002 ) ( -0.00002 0.11913 -0.00003 ) ( 0.00002 -0.00003 0.11916 ) =================================================== |S| = 0.20637E+00 pressure = 0.119E+00 au = 0.351E+02 Mbar = 0.351E+04 GPa = 0.346E+08 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 0.11599 0.00000 0.00000 ) ( 0.00000 0.11600 0.00000 ) ( 0.00000 0.00000 0.11599 ) =================================================== |S| = 0.20091E+00 pressure = 0.116E+00 au = 0.341E+02 Mbar = 0.341E+04 GPa = 0.337E+08 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( 0.66645 0.00000 0.00000 ) ( 0.00000 0.66645 0.00000 ) ( 0.00000 0.00000 0.66645 ) =================================================== |S| = 0.11543E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 0.66645 0.00000 0.00000 ) ( 0.00000 0.66645 0.00000 ) ( 0.00000 0.00000 0.66645 ) =================================================== |S| = 0.11543E+01 pressure = 0.666E+00 au = 0.196E+03 Mbar = 0.196E+05 GPa = 0.194E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 2.57668 0.00001 -0.00001 ) ( 0.00001 2.57674 0.00001 ) ( -0.00001 0.00001 2.57668 ) =================================================== |S| = 0.44630E+01 pressure = 0.258E+01 au = 0.758E+03 Mbar = 0.758E+05 GPa = 0.748E+09 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00025 0.00000 0.00000 ) ( 0.00000 0.00025 0.00001 ) ( 0.00000 0.00001 0.00025 ) =================================================== |S| = 0.42986E-03 pressure = 0.248E-03 au = 0.730E-01 Mbar = 0.730E+01 GPa = 0.720E+05 atm dE/da = 0.00025 dE/db = 0.00025 dE/dc = 0.00025 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00006 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00001 0.00000 0.00000 ) ( 0.00000 -0.00001 0.00000 ) ( 0.00000 0.00000 -0.00001 ) =================================================== |S| = 0.96383E-05 pressure = -.556E-05 au = -.164E-02 Mbar = -.164E+00 GPa = -.162E+04 atm Writing Crystallographic Information File:./perm/diamond555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-band.movecs == Timing == cputime in seconds prologue : 0.183716E+02 main loop : 0.114619E+03 epilogue : 0.382997E+01 total : 0.136821E+03 cputime/step: 0.424516E+01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.461700E+00 0.171000E-01 dot products : 0.253876E+02 0.940281E+00 geodesic : 0.134906E+02 0.499651E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.349833E+00 0.129568E-01 local pseudopotentials : 0.555396E-02 0.205702E-03 non-local pseudopotentials : 0.132055E+02 0.489092E+00 hartree potentials : 0.809312E-02 0.299745E-03 ion-ion interaction : 0.146230E+00 0.541593E-02 structure factors : 0.130848E+00 0.484623E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.109028E+02 0.403808E+00 queue fft : 0.599185E+02 0.221920E+01 queue fft (serial) : 0.252482E+02 0.935120E+00 queue fft (message passing): 0.336399E+02 0.124592E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 11:00:56 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.62339429 -2.2D-05 0.00025 0.00007 0.00043 0.00147 1440.4 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.62339429 -2.2D-05 0.00025 0.00007 0.00043 0.00147 1440.4 ok ok 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 C 6.0000 1.76699566 1.76699083 1.76699764 2 C 6.0000 -0.00000535 0.00000768 1.76699532 3 C 6.0000 0.00000560 1.76697756 0.00000768 4 C 6.0000 1.76699542 0.00000560 -0.00000535 5 C 6.0000 2.65049349 2.65048625 2.65049646 6 C 6.0000 0.88349248 0.88350309 2.65049414 7 C 6.0000 0.88350343 2.65047297 0.88350650 8 C 6.0000 2.65049325 0.88350101 0.88349347 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.534 0.000 0.000 > a2=< 0.000 3.534 0.000 > a3=< 0.000 0.000 3.534 > a= 3.534 b= 3.534 c= 3.534 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.1 reciprocal lattice vectors in a.u. b1=< 0.941 0.000 0.000 > b2=< 0.000 0.941 0.000 > b3=< 0.000 0.000 0.941 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.89178 | 1.53026 6 C | 1 C | 2.89177 | 1.53026 6 C | 2 C | 2.89178 | 1.53026 7 C | 1 C | 2.89175 | 1.53025 7 C | 3 C | 2.89178 | 1.53026 8 C | 1 C | 2.89178 | 1.53026 8 C | 4 C | 2.89178 | 1.53026 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.47 5 C | 1 C | 7 C | 109.47 5 C | 1 C | 8 C | 109.47 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.47 7 C | 1 C | 8 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Task times cpu: 669.5s wall: 714.6s 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 ACKNOWLEDGEMENT --------------- Please use the following acknowledgement where appropriate for results obtained with NWChem: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. CITATION -------- Please use the following citation when publishing results obtained with NWChem: 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, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, 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. van Lenthe, A. Wong, and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. Total times cpu: 1328.5s wall: 1445.4s 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 789 18 current total bytes 0 0 maximum total bytes 358163064 49345504 maximum total K-bytes 358164 49346 maximum total M-bytes 359 50